Gaussian 09 GINC-KIMIK2124 CBGUSER 000091656 EM64L-G09RevD.01 18-Jun-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 314.2328999999998 0 1 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3307.inp" -scrdir="/scratch/" chk=000091656.chk nprocshared=8 mem=31GB #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 000091656 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.432 0.972 1.4327 1.3688 1.3235 1.4767 1.3383 1.3347 1.3129 1.3654 1.5654 1.5407 1.5393 1.5463 1.5518 1.0983 1.0958 1.0956 1.0949 1.0961 1.097 1.0944 1.0937 1.0955 1.0962 1.0958 1.3909 1.391 1.0809 1.3949 1.0861 1.395 1.0863 1.0798 1.3947 1.395 1.4465 1.0875 1.0875 1.3951 1.3951 1.3949 1.0876 1.395 1.0874 1.3946 1.0862 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.7963 119.8187 119.5228 113.7676 126.7096 99.6002 102.3887 110.6191 113.2759 108.6955 108.6057 107.8815 107.585 109.5443 109.2447 105.451 116.5669 107.8742 107.5652 109.7985 109.8441 110.1543 110.681 106.7921 109.5264 111.0978 111.6236 111.1726 107.9326 107.6616 107.1579 110.6591 112.0021 112.173 107.0368 106.0622 108.6035 111.6278 111.2578 111.0723 107.2982 107.9037 107.4818 119.7197 119.7125 120.5678 108.4449 125.1043 126.4508 119.7235 121.0906 119.181 119.7077 120.5197 119.7727 115.7987 121.049 123.1523 120.0038 119.995 120.0012 119.9981 119.0573 120.9444 119.9991 119.0519 120.949 120.0103 120.0239 119.9657 120.0171 120.9385 119.0444 120.0101 120.9427 119.0472 120.0094 120.0068 119.9838 119.9987 120.0046 119.9967 119.999 120.0115 119.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 77.2083 -51.5919 -166.9411 -58.1535 179.9109 59.1821 -59.9993 119.9914 179.9508 0.0015 -59.4356 61.9995 -178.8511 120.5065 -118.0584 1.091 0.0191 179.9307 -179.9258 -0.0142 -0.0219 -179.9581 -0.0293 -179.9395 0.0335 179.9682 174.2768 -61.0738 59.9764 -63.5184 61.131 -177.8188 56.0047 -179.346 -58.2957 -54.419 66.1081 -174.2982 -179.3194 -58.7924 60.8014 64.3483 -175.1246 -55.5309 170.2491 50.9039 -71.5235 -66.4313 174.2235 51.7962 50.0918 -69.2535 168.3192 -64.2531 175.9144 56.2225 175.759 55.9265 -63.7653 58.7626 -61.07 179.2382 63.4151 -57.993 -175.4779 -61.3865 177.2054 59.7206 177.3998 55.9917 -61.4931 -179.9947 -0.7986 0.0146 179.2108 -179.9952 -0.0086 -0.0046 179.982 -0.017 179.8284 -179.2285 0.6168 -0.0032 179.9943 -179.9898 0.0076 0.0093 -179.833 179.9943 0.1519 0.0008 -179.9966 -179.9842 0.0184 -89.9796 90.0087 90.0053 -90.0064 179.9841 -0.0046 -0.0042 -179.9929 -179.9771 0.0113 0.0112 179.9996 -0.0029 179.9995 179.9859 -0.0116 -0.011 179.9944 -179.9996 0.0058 0.0031 -179.9959 -179.9993 0.0017 0.0039 -179.9971 179.9984 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 15964 LenP2D= 49464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.24D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00221 0.00239 0.00308 0.00381 0.00409 0.00671 0.00885 0.01525 0.01730 0.01919 0.01950 0.02044 0.02132 0.02146 0.02153 0.02156 0.02156 0.02157 0.02158 0.02159 0.02160 0.02167 0.02189 0.02192 0.02213 0.02240 0.02328 0.02369 0.02396 0.02642 0.04367 0.04684 0.04748 0.04890 0.05141 0.05312 0.05379 0.05429 0.05506 0.05527 0.05590 0.05692 0.05751 0.05849 0.06838 0.07928 0.08411 0.14593 0.15198 0.15276 0.15468 0.15772 0.15831 0.15903 0.15964 0.15974 0.15994 0.15998 0.15998 0.15999 0.16002 0.16012 0.16014 0.16021 0.16040 0.16095 0.16137 0.16183 0.16389 0.18732 0.19185 0.21779 0.21879 0.22005 0.22060 0.22466 0.22858 0.23210 0.23607 0.23874 0.24519 0.24841 0.25196 0.25997 0.27042 0.27662 0.28003 0.28819 0.29266 0.30513 0.32544 0.33673 0.33944 0.34063 0.34137 0.34161 0.34171 0.34250 0.34258 0.34289 0.34414 0.34558 0.34915 0.35075 0.35110 0.35125 0.35252 0.35263 0.35276 0.35291 0.35336 0.35449 0.35962 0.36248 0.38477 0.39520 0.41434 0.42153 0.42207 0.42681 0.44341 0.45983 0.46077 0.46374 0.46454 0.46481 0.46731 0.46791 0.47413 0.47749 0.50230 0.51168 0.53149 0.53987 0.56581 0.57933 0.69042 RFO step: Lambda=-7.87651088D-08. 1 2 3 0.00155073 0.00000108 0.00000000 0.00000065 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 2.74426 1.89942 2.75099 2.67941 2.65665 2.80434 2.61065 2.56258 2.55710 2.63004 2.95780 2.93240 2.92935 2.93834 2.94290 2.11453 2.08800 2.09499 2.09169 2.08825 2.09075 2.08299 2.08326 2.08415 2.08919 2.09289 2.67454 2.67167 2.05242 2.66718 2.06964 2.65619 2.06733 2.05258 2.68281 2.69101 2.81687 2.07025 2.06970 2.68876 2.68867 2.66644 2.07153 2.66652 2.07131 2.67269 2.07084 2.67264 2.07077 2.07022 1.86617 2.08539 2.10362 1.90311 2.27505 1.79081 1.80265 1.92666 1.95281 1.85323 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-0.00014 -0.00001 0.00009 0.00012 0.00022 0.00025 0.00002 -0.00011 -0.00011 -0.00024 -0.00045 -0.00056 -0.00032 -0.00042 -0.00009 -0.00018 0.00001 -0.00008 0.00010 -0.00004 0.00000 -0.00013 -0.00001 -0.00007 0.00008 0.00002 0.00000 -0.00008 0.00013 0.00005 0.00001 -0.00001 0.00007 0.00005 0.00000 0.00001 0.00008 0.00010 2.74423 1.89932 2.75094 2.67951 2.65661 2.80444 2.61061 2.56263 2.55711 2.63002 2.95780 2.93236 2.92930 2.93834 2.94286 2.11452 2.08798 2.09497 2.09171 2.08825 2.09074 2.08300 2.08326 2.08416 2.08918 2.09289 2.67453 2.67164 2.05241 2.66716 2.06964 2.65619 2.06732 2.05258 2.68285 2.69099 2.81697 2.07024 2.06970 2.68877 2.68867 2.66642 2.07150 2.66652 2.07128 2.67269 2.07083 2.67262 2.07077 2.07023 1.86660 2.08540 2.10356 1.90313 2.27508 1.79082 1.80270 1.92662 1.95272 1.85326 1.92346 1.90318 1.90268 1.89138 1.95735 1.92545 2.01831 1.86301 1.80369 1.91602 1.91822 1.94662 1.92910 1.84997 1.90304 1.95254 1.95669 1.91326 1.89947 1.87262 1.86535 1.91334 1.91969 1.95076 1.90094 1.89611 1.88207 1.92437 1.92445 1.94314 1.89696 1.88998 1.88366 2.18721 2.00164 2.09307 1.92713 2.16240 2.19364 2.08393 2.12793 2.07129 2.09320 2.06963 2.12028 2.00095 2.12693 2.15531 2.05034 2.11718 2.11567 2.12579 2.07152 2.08551 2.12001 2.07547 2.08739 2.11250 2.11060 2.06009 2.11226 2.08727 2.08314 2.11206 2.08705 2.08361 2.09954 2.08902 2.09456 2.09974 2.08865 2.09474 2.08269 2.10033 2.10017 3.05856 0.80952 -1.19082 -1.32709 2.83072 0.71799 -0.38987 2.80606 3.09792 0.00776 -1.39577 0.72308 2.78277 1.68200 -2.48233 -0.42264 -0.00909 3.12670 -3.09254 0.04326 -0.00418 3.13369 0.00611 -3.12956 -0.00104 -3.13885 -3.05269 -0.83839 1.15677 -0.90389 1.31042 -2.97761 1.17005 -2.89884 -0.90368 -0.88049 1.25900 -2.95557 -3.04623 -0.90675 1.16187 1.14908 -2.99462 -0.92600 3.03784 0.94810 -1.14193 -1.09475 3.09869 1.00866 0.99342 -1.09632 3.09683 -0.97945 -3.07423 1.11869 -3.05537 1.13304 -0.95722 1.12711 -0.96767 -3.05793 0.99864 -1.11891 3.13736 -1.18202 2.98361 0.95669 3.07224 0.95469 -1.07222 -3.08959 0.04290 -0.00496 3.12752 3.09105 -0.03807 0.00061 -3.12852 0.00316 -3.10885 -3.12962 0.04156 0.00573 -3.10914 3.13448 0.01962 0.00292 3.11469 -3.13930 -0.02752 -0.00739 3.10729 3.13482 -0.03368 -0.57371 2.56689 2.56724 -0.57535 3.13848 -0.03795 -0.00215 3.10460 -3.14151 -0.03330 -0.00088 3.10733 0.00318 3.13273 -3.10365 0.02590 0.00290 3.13283 -3.10538 0.02454 -0.00113 3.14009 -3.13064 0.01058 -0.00187 3.14009 -3.13176 0.01021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000013 0.007649 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.951519e-08 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 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4522 1.0051 1.4558 1.4179 1.4058 1.484 1.3815 1.3561 1.3532 1.3918 1.5652 1.5518 1.5501 1.5549 1.5573 1.119 1.1049 1.1086 1.1069 1.1051 1.1064 1.1023 1.1024 1.1029 1.1056 1.1075 1.4153 1.4138 1.0861 1.4114 1.0952 1.4056 1.094 1.0862 1.4197 1.424 1.4906 1.0955 1.0952 1.4228 1.4228 1.411 1.0962 1.4111 1.0961 1.4143 1.0958 1.4143 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 106.9235 119.4842 120.5286 109.0402 130.3507 102.6056 103.2845 110.3896 111.888 106.1823 110.2067 109.042 109.01 108.3624 112.146 110.3215 115.6478 106.7469 103.3397 109.782 109.9119 111.53 110.5357 105.9894 109.0299 111.873 112.1116 109.6222 108.8318 107.2921 106.8749 109.621 109.9885 111.7737 108.918 108.6368 107.8382 110.2571 110.2582 111.3352 108.6899 108.2898 107.9272 125.3206 114.685 119.9223 110.4184 123.8995 125.6811 119.4019 121.9206 118.6754 119.9308 118.5841 121.481 114.6489 121.8637 123.4871 117.4748 121.3078 121.2174 121.7989 118.6873 119.4923 121.4696 118.9169 119.596 121.0351 120.9344 118.0304 121.026 119.5969 119.3475 121.0138 119.5822 119.377 120.2963 119.6882 120.0119 120.3084 119.6671 120.0211 119.3248 120.3434 120.3318 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 175.2552 46.391 -68.214 -76.0504 162.1616 41.1166 -22.237 160.871 177.5009 0.439 -79.9724 41.442 159.4463 96.3824 -142.2032 -24.1988 -0.5212 179.145 -177.2 2.4662 -0.2291 179.5479 0.3562 -179.3027 -0.0705 -179.8435 -174.9469 -48.0785 66.2367 -51.823 75.0453 -170.6395 67.0 -166.1317 -51.8165 -50.4605 72.1246 -169.3533 -174.5577 -51.9727 66.5494 65.8237 -171.5913 -53.0692 174.0161 54.2846 -65.471 -62.7565 177.5119 57.7563 56.8815 -62.8501 177.3943 -56.1449 -176.1654 64.0722 -175.0876 64.8919 -54.8705 64.555 -55.4655 -175.2279 57.2335 -64.104 179.7692 -67.7059 170.9566 54.8298 176.04 54.7025 -61.4243 -177.0227 2.4425 -0.2812 179.184 177.1001 -2.1853 0.0259 -179.2595 0.1851 -178.1179 -179.2975 2.3994 0.3362 -178.1394 179.6004 1.1248 0.1621 178.4518 -179.8809 -1.5911 -0.4244 178.041 179.6185 -1.9161 -32.845 147.1039 147.1104 -32.9407 179.8269 -2.1645 -0.1235 177.8852 -180.0009 -1.9057 -0.0505 178.0447 0.1829 179.4963 -177.8307 1.4827 0.1663 179.5026 -177.9328 1.4035 -0.0655 179.9142 -179.3767 0.603 -0.1071 179.9132 -179.441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.883341 0.000000 2.869636 2.380377 0.000000 2.705148 2.897920 1.323455 0.000000 4.665383 4.384667 2.150950 2.287351 0.000000 2.449692 3.076877 3.927447 4.499003 5.969585 0.000000 1.431973 2.443333 2.491394 3.004928 4.475390 1.565442 0.000000 2.433795 1.432663 1.476664 2.420354 3.584938 2.651697 1.551771 0.000000 3.803395 3.734049 4.466192 5.365902 6.365577 1.540709 2.554037 3.149762 0.000000 3.025849 2.887001 4.561303 4.983289 6.708376 1.539267 2.593131 3.202259 2.501288 0.000000 2.865057 4.468396 5.013238 5.364477 6.905079 1.546346 2.528568 3.965881 2.495604 2.489732 0.000000 4.160752 1.368834 2.903420 3.419846 4.465199 4.363539 3.738706 2.424160 4.777886 4.035626 5.807360 0.000000 4.098390 3.473428 1.338323 2.229424 1.312876 4.943997 3.564121 2.516802 5.173687 5.710749 6.017349 3.649330 0.000000 5.185426 2.386636 3.564229 4.401182 4.883444 4.891673 4.439465 3.029829 4.868034 4.663000 6.424329 1.390892 3.917536 0.000000 4.749359 2.386632 3.563176 3.619081 4.743542 5.436393 4.698009 3.490335 6.055388 4.959575 6.767371 1.390988 4.278579 2.416041 0.000000 3.917349 4.038911 2.030268 1.334653 1.365442 5.677476 4.135695 3.454611 6.392674 6.272519 6.501633 4.279091 2.087409 5.063163 4.330511 0.000000 6.866195 4.150627 5.058833 5.471970 5.738596 7.074003 6.465131 5.019315 7.240858 6.632650 8.557608 2.781793 5.235346 2.415810 2.416181 5.823778 0.000000 6.468153 3.658432 4.615107 5.339482 5.509453 6.281893 5.800687 4.342289 6.207245 5.968625 7.814786 2.409157 4.733206 1.394851 2.789910 5.783710 1.394713 0.000000 6.124140 3.658433 4.614195 4.715563 5.385658 6.714827 6.000882 4.675227 7.176387 6.203190 8.099221 2.409149 5.035958 2.789683 1.394969 5.154367 1.395009 2.416016 0.000000 8.293008 5.597112 6.374426 6.748966 6.768069 8.501601 7.898128 6.430765 8.598717 8.032032 9.994569 4.228278 6.391730 3.739096 3.739489 6.939006 1.446485 2.460623 2.460955 0.000000 9.178011 6.409611 7.519330 7.884381 8.092871 9.212574 8.791916 7.396285 9.286726 8.552252 10.701161 5.071888 7.650915 4.567731 4.568200 8.191532 2.461163 3.315372 3.315874 1.395119 0.000000 8.949685 6.410186 6.719661 7.064467 6.667594 9.330136 8.557861 7.036464 9.396705 9.033288 10.812255 5.072426 6.485307 4.568194 4.568619 6.989084 2.461351 3.315796 3.316083 1.395142 2.416019 0.000000 10.535857 7.783958 8.772454 9.117260 9.155441 10.593528 10.151639 8.729235 10.625054 9.941793 12.088485 6.435239 8.798459 5.884520 5.885116 9.313377 3.739678 4.567699 4.568326 2.416394 1.394853 2.789753 0.000000 10.337770 7.784601 8.097718 8.418537 7.923914 10.696073 9.949807 8.426710 10.721439 10.358632 12.187099 6.435826 7.806352 5.885004 5.885627 8.275836 3.739937 4.568108 4.568657 2.416499 2.789716 1.395049 2.415846 0.000000 11.059903 8.387397 9.026265 9.353070 9.081367 11.268968 10.672699 9.184345 11.280260 10.766539 12.772481 7.018564 8.866558 6.442988 6.443663 9.350674 4.236770 5.079553 5.080215 2.790286 2.415878 2.416204 1.394631 1.394962 0.000000 2.023530 3.368406 2.677584 3.261321 4.305705 2.170749 1.098256 2.154717 2.764434 3.514219 2.716642 4.554562 3.442993 5.108778 5.532877 4.141861 7.168549 6.438563 6.779978 8.569687 9.547673 9.105630 10.878077 10.492427 11.304854 0.000000 3.374953 2.082083 2.077551 3.289747 3.859501 2.902336 2.178398 1.095782 2.819980 3.566886 4.293359 2.724209 2.593420 2.791491 3.989549 4.091342 5.023795 4.088526 4.983942 6.373363 7.332137 6.945034 8.631449 8.305293 9.061522 2.488139 0.000000 4.062402 4.337259 4.498234 5.455404 6.163417 2.188464 2.762373 3.419306 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7.979493 9.088251 9.863532 9.336445 10.777677 10.377755 8.972916 10.532628 10.298719 12.325484 6.600447 8.763354 6.240156 5.817264 9.955622 3.833196 4.955717 4.425536 2.466626 2.818855 1.411060 2.441290 0.000000 11.499276 8.614447 9.715386 10.630378 10.006634 11.216926 10.927989 9.513809 10.782617 10.798143 12.771281 7.202927 9.329550 6.612062 6.606477 10.740456 4.348501 5.228867 5.230291 2.857877 2.450467 2.450629 1.414328 1.414303 0.000000 2.118872 3.372569 2.612521 2.987716 4.459694 2.170536 1.118961 2.116932 2.811434 3.512445 2.605119 4.572025 3.677385 4.987364 5.743200 4.059569 7.304811 6.394435 6.992674 8.762858 9.401175 9.718559 10.803459 11.081313 11.581413 0.000000 3.433147 2.126192 2.080007 3.356448 4.002656 2.849284 2.183619 1.104921 2.610687 3.682299 4.159098 2.686522 2.719220 2.658526 4.074706 4.214492 5.093761 4.037793 5.074624 6.496751 7.025205 7.568196 8.420408 8.879226 9.263495 2.433608 0.000000 4.131752 4.124054 4.230451 5.173947 6.096588 2.217839 2.754942 3.161476 1.108622 3.522155 2.844539 4.896499 4.944394 4.820682 6.189163 6.147468 7.178650 6.072580 7.195669 8.510181 8.790882 9.712765 10.159619 10.967673 11.176619 2.559899 2.571138 0.000000 4.198585 3.151151 4.202012 5.282707 6.242721 2.219501 2.932446 2.820559 1.106876 2.756634 3.510436 3.646248 4.962163 3.615222 4.812731 6.334177 5.734165 4.768760 5.719777 7.043487 7.335239 8.252213 8.707067 9.492669 9.702201 3.367309 2.244580 1.801782 0.000000 4.623610 4.554003 5.440148 6.301759 7.519673 2.186505 3.511329 4.092657 1.105055 2.835081 2.703883 5.292892 6.328705 5.388347 6.363223 7.441056 7.442436 6.524459 7.339562 8.729188 8.965848 9.935123 10.308284 11.161663 11.337993 3.743700 3.688402 1.782831 1.776639 0.000000 3.865629 4.092585 5.704224 6.187663 7.949333 2.186052 3.532967 4.308386 2.803091 1.106375 2.732945 5.015300 6.907798 5.729187 5.603067 7.511719 7.302648 6.832693 6.722583 8.634360 9.167757 9.599896 10.503590 10.882018 11.300439 4.329075 4.522364 3.841739 3.092856 2.643952 0.000000 2.481943 3.317404 4.799109 4.943351 6.964567 2.187718 2.779959 3.646655 3.503405 1.102272 2.786745 4.501145 6.130250 5.541311 4.952110 6.294487 7.071283 6.731418 6.254164 8.486989 9.266790 9.277336 10.625655 10.634029 11.256218 3.749026 4.283140 4.370339 3.774945 3.839973 1.797177 0.000000 3.299537 2.448619 4.459017 5.063731 6.660385 2.210445 2.896129 3.068774 2.793439 1.102413 3.506454 3.259876 5.596255 4.112847 3.817533 6.325577 5.600890 5.205116 4.972227 6.978564 7.632859 7.900096 8.991432 9.218644 9.714619 3.920335 3.389855 3.799088 2.549149 3.205029 1.794137 1.781797 0.000000 2.529812 4.768040 5.079840 5.045080 7.046486 2.195809 2.688531 4.222712 3.494978 2.806662 1.102886 6.126139 6.357623 6.885880 6.953953 6.301712 8.910144 8.249186 8.300839 10.379956 11.061215 11.280011 12.464445 12.658800 13.211484 2.872479 4.702101 3.824519 4.373817 3.749411 3.128978 2.613202 3.829001 0.000000 3.893146 5.288476 5.948651 6.277930 8.039143 2.197816 3.475897 4.797734 2.812344 2.732526 1.105553 6.456402 7.123128 6.995028 7.354861 7.533628 9.024947 8.279859 8.578361 10.427075 10.909239 11.466651 12.288577 12.785760 13.170757 3.655948 4.923782 3.270644 3.785968 2.531606 2.470348 3.093320 3.751109 1.794448 0.000000 3.396566 5.085227 4.992662 5.278598 6.850528 2.212997 2.774747 4.150885 2.747045 3.505829 1.107509 6.307217 6.045850 6.714684 7.401078 6.389930 8.991048 8.085192 8.654945 10.429580 10.931434 11.478303 12.333226 12.820707 13.220422 2.410984 4.235092 2.610496 3.811829 2.970447 3.739830 3.822547 4.379923 1.791529 1.789578 0.000000 1.005129 3.012290 2.528276 1.875994 4.164419 3.314601 1.992226 2.555269 4.535202 3.781192 3.829363 4.320621 3.828151 5.276714 5.016084 3.166848 7.092493 6.587208 6.379649 8.560860 9.511588 9.215390 10.880518 10.622631 11.391783 2.414149 3.578809 4.711914 4.809839 5.438407 4.814838 3.375491 4.029973 3.418629 4.846032 4.135904 0.000000 5.105703 3.696385 2.182160 3.310096 2.173720 5.394026 4.267710 2.957320 5.206456 6.200925 6.530709 3.598713 1.086094 3.123145 4.737290 3.212864 5.071655 4.006459 5.354112 6.233025 6.801099 7.111703 8.051217 8.316930 8.742402 4.166898 2.671530 4.865466 4.791415 6.265303 7.130418 6.595722 5.797332 6.900507 7.425228 6.396264 4.707220 0.000000 5.211040 2.823649 3.280333 4.638637 4.524592 4.577063 4.134585 2.752319 4.004270 4.980193 6.023039 2.200393 3.227712 1.095206 3.454189 5.160173 3.450670 2.162182 3.915865 4.698745 5.069723 5.889372 6.440963 7.105167 7.348903 4.486794 2.057995 4.073347 3.132193 4.879112 5.703152 5.659932 4.283416 6.615052 6.629625 6.174660 5.246705 2.609526 0.000000 4.744003 2.550839 4.436898 4.792956 5.812187 5.312932 4.840593 3.963786 5.865283 4.598737 6.677828 2.162309 5.122834 3.430818 1.093981 5.579960 3.465808 3.907217 2.185979 4.723922 5.909937 5.104916 7.131079 6.478422 7.382210 5.823737 4.561977 6.544326 5.231105 6.605758 5.427339 4.526556 3.714200 6.681100 7.236742 7.386123 4.707110 5.393812 4.350017 0.000000 4.640339 5.133826 3.203945 2.138641 2.187447 6.549716 4.987399 4.568912 7.300177 7.212083 7.136543 5.746990 3.200021 6.282059 6.321379 1.086176 7.744565 7.259372 7.294471 8.971319 9.986913 9.359558 11.192982 10.637987 11.497280 4.845269 5.267595 7.090429 7.340182 8.363655 8.292594 6.946112 7.166352 6.846219 8.227276 7.059441 3.663648 4.228763 6.230842 6.259314 0.000000 7.424320 4.670840 5.365375 6.597357 6.018182 6.850404 6.499432 5.058873 6.206690 6.937278 8.353542 3.426468 4.975372 2.162576 3.908630 6.860303 2.178773 1.095529 3.428934 2.752436 2.770838 4.060633 4.063399 5.033586 5.042522 6.932486 4.511479 6.366212 5.183457 6.906003 7.549960 7.595293 6.024649 8.938329 8.857270 8.582059 7.386536 4.196415 2.463154 5.002328 7.844584 0.000000 7.144871 4.542473 6.190050 6.765600 7.098163 7.379114 7.002056 5.841820 7.548645 6.677472 8.856359 3.426518 6.420788 3.915952 2.159636 7.246386 2.183561 3.428571 1.095241 2.756680 4.064372 2.773559 5.036975 4.065590 5.045303 7.898800 6.101630 8.182131 6.665193 8.215182 7.342812 6.809664 5.637908 9.012766 9.331238 9.513073 7.063315 6.357735 5.010656 2.506682 7.937093 4.343209 0.000000 9.229309 6.368171 7.506554 8.687270 8.233903 8.449238 8.361927 7.024160 7.736484 8.237715 9.969654 5.038182 7.224550 4.065001 5.034100 9.014602 2.752220 2.774121 4.061042 2.183300 1.096207 3.436615 2.169978 3.914597 3.438214 8.920299 6.511493 8.063539 6.637764 8.218107 8.656286 8.922853 7.222494 10.585770 10.299580 10.321737 9.291938 6.481377 4.532135 6.044651 9.965809 2.287667 4.561504 0.000000 8.975157 6.304336 7.424437 8.027505 7.736413 9.284904 8.744015 7.388560 9.293803 8.776106 10.795837 5.028713 7.247142 5.033775 4.052852 8.161659 2.749724 4.055457 2.769597 2.182997 3.436447 1.096087 3.914794 2.170235 3.438443 9.499140 7.508410 9.766785 8.344798 10.019734 9.476712 8.960364 7.736908 10.996930 11.339555 11.332012 8.737783 7.017602 6.032242 4.570288 8.782523 4.557910 2.288215 4.348940 0.000000 11.633537 8.740756 9.816903 10.935805 10.271992 10.927447 10.822864 9.451689 10.210006 10.642938 12.450356 7.361904 9.404405 6.464543 7.116873 11.126211 4.708403 5.092257 5.898959 3.454705 2.173360 3.914914 1.095840 3.436646 2.179822 11.381655 8.966600 10.527133 9.108555 10.644863 11.022089 11.289693 9.599519 13.053882 12.754838 12.811699 11.643801 8.638453 6.953911 8.043518 12.008258 4.558421 6.040134 2.491148 5.010628 0.000000 11.432883 8.693739 9.766285 10.431858 9.901201 11.580807 11.121933 9.730171 11.431193 11.053529 13.116200 7.355534 9.440809 7.118535 6.454988 10.466204 4.706923 5.894847 5.090083 3.454408 3.914616 2.173141 3.436684 1.095805 2.179869 11.845679 9.720373 11.882752 10.413719 12.082496 11.662464 11.307742 9.979996 13.384325 13.599821 13.637275 11.210427 9.068056 8.020323 6.994943 11.066508 6.036776 4.559420 5.010396 2.491241 4.346040 0.000000 12.593705 9.709828 10.786686 11.695177 11.006082 12.297231 12.020815 10.603387 11.835391 11.866949 13.850823 8.298439 10.362067 7.691306 7.685683 11.766907 5.444016 6.299648 6.300838 3.953391 3.444125 3.444170 2.183106 2.182958 1.095515 12.666538 10.337251 12.221761 10.748558 12.367317 12.345249 12.328499 10.780238 14.299696 14.234459 14.297295 12.480203 9.755286 8.401007 8.435863 12.503453 6.049906 6.052300 4.342498 4.342633 2.515902 2.515817 0.000000 0.4039554 0.0979335 0.0870198 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= 281 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 15791 LenP2D= 48535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.99D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1088.66849124275 -1088.74895279959 -0.080461556843 -1089.04209439754 -0.293141597948 -1089.07848626125 -0.036391863711 -1089.11565244622 -0.037166184964 -1089.11975697812 -0.004104531899 -1089.12010071282 -0.000343734703 -1089.12013064712 -0.000029934297 -1089.12013574531 -0.000005098196 -1089.12008226979 0.000053475521 -1089.12008269782 -0.000000428023 -1089.12008267116 0.000000026659 -1089.12008298085 -0.000000309692 -1089.12008299075 -0.000000009902 -1089.12008299148 -0.000000000734 -1089.12008299161 -0.000000000124 -1089.12008299161 -0.000000000001 -1089.12008299 17 1.085594525898e+03 -6.823336756472e+03 2.505105473066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 4160749568 MDV= 3194376985 LenX= 3194376985 LenY= 3194288928 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.74332841e-01 1.34939502e+00 7.80343329e-01 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019149480 -0.009018266 -0.006197250 -0.036107426 0.009743865 -0.022866026 -0.017294550 0.088283005 0.030089265 -0.000099459 -0.014418629 -0.041180037 0.009909424 -0.043699760 0.003018897 -0.002364440 0.011054875 0.006115621 0.002722043 0.013086296 -0.002534051 -0.006334505 -0.005931371 0.010878831 0.002252549 -0.003764447 0.000878955 0.003976277 0.003644573 0.000639364 -0.000603699 -0.005408945 -0.001753542 0.013682074 -0.005437504 0.007592685 0.008116447 0.008368758 0.040926381 0.002503673 0.004578162 0.013573971 -0.002822224 -0.003800093 -0.015556557 0.004052859 -0.044164334 -0.032927559 -0.005329850 -0.000152551 -0.000298910 -0.005215277 0.004084819 0.009667888 -0.004087968 -0.000509776 -0.009512128 0.008071500 -0.000579498 0.000709869 0.003609949 0.011944734 -0.003768203 0.001874505 -0.012137388 0.004324490 0.006767208 0.008679438 -0.002516235 0.005159345 -0.009017278 0.003373530 0.013720665 -0.001010279 0.001189584 -0.001172880 -0.003735415 0.004261022 0.001236675 -0.000839942 0.008894645 -0.003938952 -0.004501894 0.005540401 0.007717189 0.001087156 0.002571856 -0.002430254 0.004865800 -0.000300836 -0.006364144 0.003827683 0.000734851 0.000786325 -0.001782193 -0.006839768 0.006257338 -0.001606589 -0.000379079 0.000460819 -0.003343371 -0.004315757 0.000419958 0.006331524 0.002651757 -0.004440694 -0.005255814 0.003324977 0.012106302 0.002609028 -0.012671438 0.000480299 0.002239853 0.003146208 -0.005310753 0.002266194 0.004387142 -0.005539802 -0.001700192 -0.003021527 0.000525730 -0.004091583 -0.002705612 0.004628105 0.000903090 0.003234356 0.004568236 -0.001328938 -0.002495595 -0.004920560 0.003465023 -0.001519247 -0.005531506 -0.003013831 0.000602902 0.003744749 0.005278121 -0.001574881 0.002869795 -0.005727905 0.002084958 0.006838385 -0.000364212 0.000519833 0.088283005 0.012901787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.16430553760 -1089.16440717018 -0.000101632580 -1089.16466184334 -0.000254673157 -1089.16466030240 0.000001540941 -1089.16466281354 -0.000002511141 -1089.16466283860 -0.000000025063 -1089.16466293747 -0.000000098861 -1089.16466294316 -0.000000005695 -1089.16466294344 -0.000000000276 -1089.16466294349 -0.000000000049 -1089.16466294357 -0.000000000083 -1089.16466294 11 1.083841497538e+03 -6.724800519880e+03 2.456808015102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 4160749568 MDV= 3194376985 LenX= 3194376985 LenY= 3194288928 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= 43956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 V V V V -18.809534 -18.739590 -14.106840 -14.057777 -14.020510 -10.024554 -9.989110 -9.979846 -9.968999 -9.962695 -9.925870 -9.925516 -9.923952 -9.922052 -9.918747 -9.916959 -9.916368 -9.912115 -9.911840 -9.911098 -9.910950 -9.910522 -9.890260 -9.873780 -9.864358 -1.022592 -0.987920 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1.076782 1.115813 1.118789 1.124796 1.142947 1.143688 1.162646 1.165897 1.174006 1.178105 1.188227 1.200673 1.222277 1.237516 1.250044 1.260132 1.284141 1.303008 1.309859 1.323917 1.340816 1.362960 1.391410 1.408427 1.413156 1.460456 1.478875 1.527381 1.788099 1.859934 22.262150 22.415912 22.420284 22.448545 22.471253 22.525561 22.549504 22.563079 22.566891 22.590826 22.622728 22.638441 22.647573 22.670389 22.673696 22.688334 22.705176 22.710603 22.763880 22.785301 31.412147 31.443482 31.471024 41.567604 41.575327 29.114988 29.117306 22.044361 22.047294 22.047345 15.958635 15.954504 15.956558 15.953966 15.959034 15.954181 15.954165 15.954255 15.954322 15.954431 15.960540 15.954007 15.955697 15.955552 15.956177 15.954748 15.954699 15.956323 15.956227 15.956176 1.924295 2.414384 2.469855 2.139184 1.743121 1.828633 1.542895 1.490119 1.650869 1.623062 1.687179 1.614298 1.755828 1.355665 1.368427 1.612718 1.648651 1.645626 1.507545 1.632667 1.515612 1.550297 1.402207 1.276412 1.273511 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1.996692 1.728216 1.715997 2.053968 1.691251 1.446449 1.824512 1.769243 2.137977 1.990294 2.234870 1.876919 2.033017 2.013854 1.941900 1.793464 2.266672 2.146754 2.078634 2.388769 2.115871 2.484527 1.992651 2.317851 2.309234 2.167757 1.997449 2.184875 2.167365 2.008941 2.096968 1.898623 2.005324 1.978708 2.093643 2.111516 1.877178 2.733544 2.050723 2.751363 1.939870 2.635435 3.182497 2.373563 2.316823 2.309581 2.017918 2.189118 2.228084 2.525626 2.135768 2.432979 2.642053 2.198574 2.256992 2.567516 2.252982 2.420527 2.673786 2.716724 2.851145 2.805695 2.758878 2.799087 2.813135 2.958337 2.815598 2.927433 2.939336 2.999002 2.945050 3.003300 3.025993 2.759772 3.062705 3.018233 2.861486 2.876478 2.955695 2.851263 2.777886 2.689014 2.632582 2.719298 2.906142 2.744030 2.738781 2.662307 2.826074 2.774022 2.758410 2.979634 2.707788 2.795574 2.750953 2.815263 3.034829 2.860140 2.684848 3.278306 3.363393 3.377264 3.159277 3.220926 3.540305 3.357663 2.894931 3.097553 5.142012 5.345172 57.409796 57.402711 57.401515 57.401865 57.413719 57.410629 57.406755 57.403182 57.405294 57.401279 57.399842 57.394315 57.399258 57.397752 57.396716 57.378120 57.396027 57.398712 57.384745 57.378179 80.093450 80.054728 80.069092 105.845661 105.841050 1.083841497538D+03 PT17718.100S 2017-06-19T00:26:29.000+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 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.392733 -0.287770 -0.059003 0.011356 -0.070321 0.330645 -0.119689 -0.182030 -0.758647 -0.727982 -0.722381 0.434201 -0.225756 -0.379551 -0.381528 -0.339926 0.294920 -0.385489 -0.366267 0.293004 -0.401746 -0.398853 -0.223995 -0.224981 -0.245836 0.233604 0.220205 0.215357 0.209563 0.227139 0.210036 0.207866 0.236603 0.246419 0.209552 0.206916 0.353099 0.272535 0.236559 0.262329 0.264237 0.254430 0.257001 0.250809 0.254250 0.233091 0.234163 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0.81427 0.78659 0.40337 0.85179 0.85769 0.87275 0.14963 0.09127 0.14437 1.17430 0.81408 0.74499 0.52414 0.92480 0.80397 0.91222 0.07916 0.27692 0.09730 1.17434 0.81406 0.74867 0.56949 0.92138 0.77668 0.93095 0.07054 0.24042 0.16118 1.17442 0.81423 0.79160 0.44677 0.82513 0.92030 0.83692 0.18872 0.10736 0.16680 1.17435 0.81388 0.75284 0.45527 0.90777 0.78236 0.91542 -0.11623 0.23158 -0.27556 1.17438 0.81396 0.74884 0.58223 0.91359 0.75951 0.93779 0.08633 0.23966 0.14985 1.17439 0.81400 0.75177 0.56223 0.92508 0.75427 0.93155 0.09948 0.24240 0.11733 1.17437 0.81387 0.75456 0.44937 0.90443 0.82358 0.86984 -0.12363 0.03384 -0.03888 1.17438 0.81401 0.75092 0.55834 0.92667 0.82394 0.86177 0.09137 0.20139 0.19193 1.17438 0.81401 0.75110 0.56001 0.92065 0.82510 0.86629 0.06315 0.21267 0.20859 1.17442 0.81413 0.75488 0.52704 0.91736 0.81738 0.86892 0.00284 0.19668 0.16141 1.17442 0.81413 0.75507 0.52666 0.92272 0.81522 0.86560 0.04173 0.18430 0.13353 1.17442 0.81417 0.75562 0.53143 0.93835 0.80827 0.85503 0.14581 0.14399 0.07466 0.51315 0.30516 0.51576 0.24678 0.51090 0.28372 0.51332 0.26825 0.50976 0.26151 0.51126 0.29883 0.50729 0.23842 0.51141 0.25683 0.50791 0.23270 0.51132 0.27891 0.51182 0.29285 0.46217 0.17739 0.50979 0.21163 0.51738 0.26191 0.51064 0.22766 0.51054 0.21902 0.51620 0.24325 0.51587 0.23979 0.51702 0.24790 0.51667 0.24579 0.51610 0.25785 0.51600 0.25715 0.51573 0.25340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.450780 -0.238428 -0.089186 -0.068214 -0.108562 0.306274 -0.072032 -0.155407 -0.770753 -0.718945 -0.733478 0.414672 -0.146125 -0.351896 -0.407711 -0.272250 0.358310 -0.406118 -0.372485 0.338668 -0.394726 -0.395949 -0.235067 -0.233377 -0.241753 0.181696 0.237466 0.205382 0.218433 0.228729 0.189915 0.254294 0.231755 0.259388 0.209775 0.195333 0.360438 0.278575 0.220712 0.261696 0.270440 0.240548 0.244344 0.235084 0.237546 0.226049 0.226847 0.230872 0.00000 7.45404093e-01 5.30625386e-01 9.36687397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8946 1.3487 2.3808 3.3282 -144.1815 -156.4945 -142.9057 0.4450 -9.2897 11.0788 3.6790 -8.6339 4.9549 0.4450 -9.2897 11.0788 232.2971 9.6233 -26.1175 -0.7963 -5.8309 24.9439 53.3706 4.5010 -40.3194 10.2148 -12459.8864 -2794.5597 -975.1991 -152.9748 -173.5533 -203.2719 270.1882 -44.1808 106.7524 -2579.6453 -2349.7423 -680.8810 210.0728 96.6536 -72.8805 0 -1089.1646629 4.16E-9 1.794E-5 2.7352644,-6.4191075,3.6838431,0.3308228,-6.9066959,8.2367886 C01 [X(C20H23N3O2)] 0.7454041 0.5306254 0.9366874 @ 0.000032627 -0.000090700 0.000047251 -0.000057910 -0.000014067 0.000009128 -0.000018444 -0.000041875 0.000004908 0.000021019 0.000043874 -0.000005238 0.000008855 0.000000772 -0.000042684 0.000006542 0.000021615 0.000021178 0.000010380 0.000009671 -0.000037567 0.000024463 0.000047284 0.000007014 -0.000003700 -0.000012419 0.000000813 -0.000003362 0.000003343 0.000025432 0.000008760 0.000003998 0.000002184 0.000048788 0.000008028 0.000008648 0.000004360 -0.000007098 0.000000441 0.000000526 0.000011224 -0.000004884 0.000004993 0.000004670 0.000003768 -0.000009272 -0.000041788 0.000027937 -0.000025806 -0.000000725 -0.000013844 -0.000015247 0.000000133 0.000007949 -0.000004813 -0.000012345 -0.000002738 0.000034669 0.000013951 0.000018114 0.000019353 0.000007494 0.000025614 0.000004749 -0.000001685 -0.000018833 -0.000010223 -0.000000985 0.000006372 0.000006961 0.000010047 0.000001804 -0.000022991 -0.000000759 -0.000003493 -0.000003024 0.000001953 -0.000010509 -0.000004858 0.000012093 -0.000008995 0.000001301 -0.000005901 -0.000007469 0.000001471 -0.000004984 0.000001105 -0.000006421 -0.000002228 0.000000962 0.000000190 -0.000004020 -0.000003373 -0.000000157 0.000002611 -0.000004255 -0.000003698 -0.000007304 0.000001532 -0.000004754 -0.000003976 -0.000000169 -0.000009744 -0.000008310 0.000000602 -0.000001458 -0.000003544 0.000000722 -0.000023828 0.000032863 -0.000059270 -0.000013368 -0.000001792 -0.000007277 0.000010101 -0.000010252 -0.000002016 -0.000005639 0.000006545 0.000002803 0.000001776 -0.000000519 -0.000010039 -0.000000065 0.000002838 -0.000004977 -0.000008324 0.000011812 0.000002444 -0.000004783 -0.000004065 -0.000009383 0.000000262 0.000009449 0.000015112 0.000003540 -0.000000053 -0.000000466 0.000005496 0.000008307 0.000007064 0.000000709 0.000006817 0.000006580 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000091656 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13113.inp" -scrdir="/scratch/" chk=000091656-Freq.chk nprocshared=4 mem=3GB #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 000091656 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000422 0.000080 0.079187 0.024911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790052e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2094.9862972823 296 692 296 90 90 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907347 0.000000 3.000004 2.404951 0.000000 2.733604 3.163174 1.405837 0.000000 4.924446 4.404562 2.245866 2.313032 0.000000 2.447618 3.139287 3.922634 4.462034 6.114627 0.000000 1.452202 2.467527 2.499771 2.911579 4.643480 1.565198 0.000000 2.497833 1.455762 1.483995 2.509606 3.697713 2.642946 1.557314 0.000000 3.818341 3.621796 4.340365 5.244803 6.417466 1.551760 2.559337 3.014271 0.000000 2.877638 3.080987 4.661108 5.107055 6.900246 1.550144 2.581045 3.306656 2.544136 0.000000 2.924588 4.573691 4.956363 5.218250 6.998700 1.554902 2.494814 3.926092 2.529842 2.528025 0.000000 4.316023 1.417880 3.113842 4.048794 4.658548 4.316923 3.783096 2.482227 4.423235 4.144568 5.830112 0.000000 4.368510 3.398400 1.381494 2.269822 1.353159 5.105855 3.770404 2.601065 5.229519 5.901695 6.147343 3.612982 0.000000 5.275799 2.516718 3.507653 4.717942 4.741927 4.883268 4.427088 2.991390 4.542653 4.971879 6.404317 1.415308 3.562509 0.000000 5.056393 2.384014 4.190406 4.833254 5.494212 5.316497 4.845739 3.708997 5.590474 4.790581 6.790538 1.413787 4.667760 2.449108 0.000000 4.067445 4.220939 2.155778 1.356060 1.391759 5.728358 4.171987 3.577060 6.357857 6.432442 6.456857 4.806999 2.152564 5.263245 5.523157 0.000000 7.158234 4.267172 5.556065 6.504072 6.357967 6.976506 6.599091 5.213348 6.740601 6.643071 8.527187 2.854440 5.476791 2.473717 2.468475 6.877950 0.000000 6.623487 3.776842 4.766385 5.915276 5.629642 6.217104 5.831026 4.391964 5.780788 6.162077 7.753785 2.440599 4.585938 1.411409 2.813457 6.292156 1.419680 0.000000 6.448178 3.688831 5.285269 6.006780 6.274013 6.555920 6.149344 4.903553 6.625736 6.012884 8.068487 2.440806 5.484186 2.821116 1.405593 6.510680 1.424018 2.430789 0.000000 8.645499 5.757157 6.956206 7.892175 7.526146 8.417367 8.080589 6.680579 8.090029 8.043949 9.971597 4.345061 6.730344 3.840334 3.834835 8.147679 1.490626 2.537080 2.539705 0.000000 9.524098 6.620464 7.769998 8.844357 8.354104 8.986066 8.789455 7.403729 8.425585 8.686234 10.531472 5.224431 7.464063 4.427892 4.957726 9.101795 2.536404 3.040674 3.773300 1.422833 0.000000 9.386783 6.585630 7.736247 8.497876 8.102819 9.433556 8.996914 7.604462 9.263719 8.967716 10.975112 5.219555 7.493138 4.960235 4.419102 8.654319 2.535102 3.769158 3.039717 1.422783 2.439559 0.000000 10.914281 8.008346 9.116162 10.162939 9.553885 10.388312 10.198197 8.802974 9.803323 10.055221 11.932218 6.604320 8.737117 5.825264 6.236975 10.345980 3.834123 4.426099 4.959044 2.466783 1.411019 2.819122 0.000000 10.794566 7.979493 9.088251 9.863532 9.336445 10.777677 10.377755 8.972916 10.532628 10.298719 12.325484 6.600447 8.763354 6.240156 5.817264 9.955622 3.833196 4.955716 4.425536 2.466625 2.818855 1.411060 2.441290 0.000000 11.499276 8.614447 9.715386 10.630378 10.006634 11.216926 10.927989 9.513809 10.782618 10.798143 12.771281 7.202926 9.329549 6.612061 6.606477 10.740456 4.348502 5.228866 5.230291 2.857877 2.450467 2.450629 1.414328 1.414302 0.000000 2.118872 3.372569 2.612522 2.987716 4.459694 2.170536 1.118961 2.116933 2.811434 3.512446 2.605119 4.572026 3.677385 4.987364 5.743200 4.059570 7.304811 6.394435 6.992674 8.762858 9.401176 9.718559 10.803459 11.081313 11.581413 0.000000 3.433147 2.126191 2.080007 3.356448 4.002656 2.849284 2.183619 1.104920 2.610687 3.682299 4.159097 2.686522 2.719220 2.658526 4.074705 4.214492 5.093760 4.037793 5.074624 6.496751 7.025205 7.568195 8.420408 8.879225 9.263495 2.433608 0.000000 4.131753 4.124054 4.230451 5.173947 6.096588 2.217839 2.754942 3.161476 1.108622 3.522156 2.844539 4.896499 4.944394 4.820683 6.189163 6.147469 7.178649 6.072580 7.195668 8.510181 8.790882 9.712765 10.159619 10.967673 11.176619 2.559899 2.571138 0.000000 4.198586 3.151151 4.202013 5.282708 6.242721 2.219502 2.932446 2.820559 1.106877 2.756634 3.510436 3.646248 4.962164 3.615222 4.812730 6.334178 5.734165 4.768760 5.719776 7.043486 7.335238 8.252213 8.707066 9.492669 9.702200 3.367309 2.244580 1.801782 0.000000 4.623610 4.554003 5.440148 6.301759 7.519673 2.186506 3.511329 4.092657 1.105055 2.835081 2.703882 5.292892 6.328705 5.388348 6.363223 7.441057 7.442436 6.524460 7.339562 8.729188 8.965848 9.935123 10.308285 11.161663 11.337993 3.743701 3.688402 1.782832 1.776639 0.000000 3.865629 4.092585 5.704225 6.187663 7.949333 2.186051 3.532967 4.308386 2.803091 1.106375 2.732945 5.015300 6.907798 5.729187 5.603067 7.511719 7.302648 6.832693 6.722583 8.634360 9.167758 9.599896 10.503590 10.882018 11.300440 4.329075 4.522364 3.841739 3.092856 2.643952 0.000000 2.481943 3.317404 4.799109 4.943351 6.964567 2.187717 2.779959 3.646654 3.503404 1.102272 2.786745 4.501145 6.130250 5.541311 4.952109 6.294487 7.071283 6.731418 6.254164 8.486988 9.266790 9.277336 10.625655 10.634029 11.256218 3.749026 4.283139 4.370339 3.774945 3.839972 1.797177 0.000000 3.299538 2.448619 4.459018 5.063731 6.660386 2.210445 2.896129 3.068774 2.793439 1.102413 3.506454 3.259876 5.596256 4.112848 3.817532 6.325578 5.600890 5.205116 4.972227 6.978564 7.632859 7.900097 8.991432 9.218644 9.714619 3.920336 3.389855 3.799088 2.549149 3.205029 1.794136 1.781796 0.000000 2.529812 4.768041 5.079841 5.045080 7.046487 2.195809 2.688531 4.222712 3.494978 2.806662 1.102886 6.126140 6.357624 6.885880 6.953952 6.301712 8.910144 8.249187 8.300839 10.379956 11.061215 11.280012 12.464446 12.658801 13.211484 2.872479 4.702101 3.824519 4.373818 3.749411 3.128978 2.613202 3.829001 0.000000 3.893146 5.288476 5.948652 6.277929 8.039143 2.197816 3.475897 4.797734 2.812343 2.732526 1.105552 6.456402 7.123128 6.995029 7.354861 7.533628 9.024947 8.279859 8.578361 10.427075 10.909239 11.466651 12.288577 12.785760 13.170757 3.655948 4.923782 3.270645 3.785968 2.531605 2.470348 3.093320 3.751109 1.794447 0.000000 3.396566 5.085227 4.992662 5.278598 6.850528 2.212998 2.774747 4.150885 2.747046 3.505829 1.107509 6.307218 6.045850 6.714685 7.401078 6.389930 8.991048 8.085193 8.654945 10.429581 10.931434 11.478304 12.333226 12.820707 13.220422 2.410984 4.235093 2.610497 3.811830 2.970448 3.739830 3.822547 4.379923 1.791529 1.789578 0.000000 1.005129 3.012290 2.528277 1.875995 4.164419 3.314601 1.992226 2.555269 4.535202 3.781192 3.829363 4.320621 3.828152 5.276714 5.016084 3.166849 7.092493 6.587208 6.379649 8.560860 9.511588 9.215389 10.880518 10.622630 11.391783 2.414149 3.578808 4.711914 4.809839 5.438407 4.814838 3.375490 4.029973 3.418629 4.846032 4.135904 0.000000 5.105704 3.696385 2.182159 3.310096 2.173721 5.394026 4.267710 2.957320 5.206456 6.200926 6.530709 3.598713 1.086093 3.123146 4.737291 3.212864 5.071655 4.006460 5.354112 6.233025 6.801099 7.111703 8.051218 8.316930 8.742403 4.166898 2.671531 4.865466 4.791415 6.265304 7.130418 6.595722 5.797333 6.900507 7.425228 6.396264 4.707220 0.000000 5.211041 2.823648 3.280333 4.638637 4.524593 4.577063 4.134584 2.752319 4.004270 4.980193 6.023039 2.200393 3.227712 1.095206 3.454189 5.160174 3.450670 2.162182 3.915865 4.698745 5.069723 5.889372 6.440963 7.105167 7.348903 4.486794 2.057995 4.073347 3.132192 4.879112 5.703151 5.659932 4.283416 6.615052 6.629625 6.174660 5.246705 2.609527 0.000000 4.744003 2.550839 4.436898 4.792955 5.812187 5.312932 4.840593 3.963786 5.865283 4.598737 6.677828 2.162309 5.122834 3.430818 1.093981 5.579961 3.465808 3.907217 2.185979 4.723922 5.909937 5.104916 7.131079 6.478422 7.382210 5.823737 4.561976 6.544326 5.231104 6.605758 5.427339 4.526556 3.714200 6.681100 7.236742 7.386123 4.707109 5.393812 4.350016 0.000000 4.640339 5.133827 3.203945 2.138641 2.187446 6.549717 4.987400 4.568913 7.300177 7.212084 7.136544 5.746990 3.200022 6.282059 6.321379 1.086176 7.744564 7.259373 7.294471 8.971319 9.986913 9.359558 11.192982 10.637987 11.497280 4.845270 5.267595 7.090429 7.340183 8.363656 8.292594 6.946112 7.166352 6.846220 8.227276 7.059442 3.663649 4.228763 6.230842 6.259314 0.000000 7.424320 4.670839 5.365374 6.597357 6.018183 6.850404 6.499432 5.058872 6.206689 6.937277 8.353541 3.426468 4.975372 2.162575 3.908630 6.860303 2.178772 1.095528 3.428933 2.752436 2.770838 4.060633 4.063399 5.033586 5.042522 6.932486 4.511478 6.366211 5.183456 6.906003 7.549960 7.595292 6.024649 8.938329 8.857270 8.582059 7.386536 4.196415 2.463153 5.002327 7.844584 0.000000 7.144872 4.542472 6.190051 6.765600 7.098163 7.379114 7.002056 5.841820 7.548646 6.677473 8.856359 3.426518 6.420787 3.915952 2.159637 7.246386 2.183562 3.428571 1.095241 2.756680 4.064371 2.773558 5.036975 4.065590 5.045303 7.898801 6.101630 8.182131 6.665193 8.215183 7.342812 6.809665 5.637909 9.012766 9.331239 9.513074 7.063315 6.357735 5.010656 2.506682 7.937093 4.343209 0.000000 9.229310 6.368171 7.506554 8.687271 8.233904 8.449238 8.361927 7.024160 7.736484 8.237715 9.969654 5.038182 7.224550 4.065001 5.034100 9.014603 2.752221 2.774121 4.061041 2.183301 1.096207 3.436616 2.169978 3.914597 3.438214 8.920300 6.511493 8.063539 6.637764 8.218107 8.656287 8.922853 7.222495 10.585771 10.299580 10.321737 9.291938 6.481378 4.532135 6.044652 9.965810 2.287668 4.561504 0.000000 8.975157 6.304336 7.424437 8.027505 7.736414 9.284904 8.744015 7.388560 9.293804 8.776107 10.795838 5.028713 7.247143 5.033775 4.052853 8.161660 2.749724 4.055457 2.769598 2.182997 3.436447 1.096087 3.914794 2.170235 3.438443 9.499141 7.508410 9.766785 8.344798 10.019734 9.476713 8.960364 7.736908 10.996931 11.339556 11.332012 8.737783 7.017603 6.032242 4.570289 8.782523 4.557910 2.288215 4.348941 0.000000 11.633537 8.740755 9.816902 10.935805 10.271992 10.927447 10.822864 9.451689 10.210006 10.642938 12.450355 7.361903 9.404404 6.464542 7.116874 11.126211 4.708402 5.092256 5.898958 3.454705 2.173360 3.914914 1.095840 3.436646 2.179822 11.381655 8.966600 10.527132 9.108555 10.644864 11.022089 11.289693 9.599519 13.053882 12.754838 12.811699 11.643800 8.638453 6.953910 8.043517 12.008258 4.558421 6.040134 2.491148 5.010628 0.000000 11.432884 8.693739 9.766286 10.431858 9.901202 11.580807 11.121933 9.730172 11.431193 11.053529 13.116201 7.355534 9.440809 7.118535 6.454989 10.466205 4.706923 5.894847 5.090083 3.454408 3.914617 2.173141 3.436684 1.095806 2.179869 11.845680 9.720373 11.882752 10.413719 12.082496 11.662465 11.307742 9.979997 13.384325 13.599822 13.637276 11.210427 9.068056 8.020324 6.994943 11.066508 6.036777 4.559420 5.010396 2.491241 4.346040 0.000000 12.593705 9.709827 10.786687 11.695178 11.006083 12.297231 12.020815 10.603388 11.835391 11.866949 13.850823 8.298439 10.362067 7.691306 7.685684 11.766907 5.444016 6.299648 6.300838 3.953392 3.444125 3.444171 2.183106 2.182959 1.095515 12.666539 10.337251 12.221761 10.748558 12.367317 12.345250 12.328500 10.780238 14.299697 14.234459 14.297296 12.480204 9.755287 8.401007 8.435863 12.503454 6.049907 6.052300 4.342498 4.342633 2.515902 2.515817 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039553 0.0979335 0.0870198 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= 19306 NPrTT= 98497 LenC2= 15791 LenP2D= 48535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.99D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1088.73087831493 -1088.42064121414 0.310237100788 -1088.94932420269 -0.528682988554 -1089.13628838406 -0.186964181370 -1089.15601493831 -0.019726554247 -1089.16374201451 -0.007727076203 -1089.16445723636 -0.000715221848 -1089.16451378050 -0.000056544137 -1089.16452776266 -0.000013982156 -1089.16465778194 -0.000130019288 -1089.16466382769 -0.000006045744 -1089.16466018053 0.000003647159 -1089.16466534193 -0.000005161404 -1089.16466549982 -0.000000157892 -1089.16466550438 -0.000000004556 -1089.16466550477 -0.000000000394 -1089.16466550489 -0.000000000114 -1089.16466550482 0.000000000069 -1089.16466550 18 1.083841500688e+03 -6.724800527787e+03 2.456808064311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 6.55D+02 1.44D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.43D+02 1.88D+00. 144 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 4.85D-01 7.19D-02. 144 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.62D-04 2.48D-03. 93 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 5.24D-08 3.00D-05. 11 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 6.04D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.45D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 683 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.391 -2.205 194.330 -11.750 15.017 202.588 571.645 1.383 320.532 -41.263 39.448 434.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8296.500S 2017-06-19T01:01:37.000+02:00 -18.80954 -18.73959 -14.10684 -14.05779 -14.02051 -10.02455 -9.98911 -9.97985 -9.96901 -9.96269 -9.92587 -9.92552 -9.92395 -9.92205 -9.91874 -9.91695 -9.91636 -9.91211 -9.91184 -9.91110 -9.91095 -9.91052 -9.89025 -9.87377 -9.86435 -1.02260 -0.98792 -0.91846 -0.85023 -0.80184 -0.79488 -0.77668 -0.74324 -0.71779 -0.69706 -0.68894 -0.67910 -0.65439 -0.61781 -0.60441 -0.60181 -0.59637 -0.58382 -0.57286 -0.55355 -0.54295 -0.53247 -0.51454 -0.50232 -0.48106 -0.47611 -0.45903 -0.44292 -0.43768 -0.43050 -0.42620 -0.41625 -0.40658 -0.40543 -0.40080 -0.39669 -0.39220 -0.38682 -0.37757 -0.37207 -0.36932 -0.36498 -0.35171 -0.33984 -0.33507 -0.32935 -0.32313 -0.31859 -0.31587 -0.31023 -0.30829 -0.30117 -0.29880 -0.29116 -0.28300 -0.27978 -0.27639 -0.26670 -0.25462 -0.24419 -0.24134 -0.23931 -0.23166 -0.20954 -0.19953 -0.07051 -0.06552 -0.05512 -0.04228 -0.01994 -0.01445 0.04118 0.04263 0.05896 0.07310 0.07930 0.08840 0.09016 0.09765 0.10057 0.10743 0.10846 0.11886 0.12248 0.12357 0.12535 0.12841 0.13028 0.13692 0.13787 0.14072 0.14643 0.15347 0.15828 0.15955 0.16196 0.17059 0.17627 0.17695 0.18775 0.19062 0.19496 0.20003 0.20451 0.20894 0.20999 0.21291 0.21433 0.22363 0.22606 0.22804 0.23472 0.24626 0.25116 0.25731 0.25882 0.26487 0.26985 0.27469 0.27983 0.28500 0.29230 0.29517 0.29681 0.30125 0.30815 0.31534 0.32496 0.32835 0.32972 0.33527 0.33960 0.34421 0.34921 0.35447 0.36265 0.36550 0.36767 0.37181 0.37469 0.38127 0.38191 0.38510 0.38689 0.38963 0.39196 0.39551 0.40052 0.40168 0.41355 0.41777 0.42494 0.42576 0.43406 0.43929 0.45111 0.45401 0.45825 0.46007 0.46755 0.48076 0.48367 0.49075 0.50022 0.50230 0.50656 0.51589 0.52493 0.54547 0.54826 0.56752 0.58442 0.59739 0.60458 0.60780 0.61383 0.61690 0.62031 0.63050 0.63322 0.63628 0.64120 0.65666 0.67485 0.69435 0.70226 0.73051 0.74295 0.76443 0.76569 0.77575 0.78909 0.80763 0.81366 0.83554 0.86547 0.87908 0.88893 0.90335 0.91846 0.92397 0.92556 0.93751 0.94577 0.96157 0.96534 0.98577 0.98960 1.00169 1.01409 1.02699 1.03676 1.04299 1.04868 1.05163 1.05438 1.07678 1.11581 1.11880 1.12479 1.14295 1.14368 1.16264 1.16589 1.17400 1.17810 1.18823 1.20069 1.22229 1.23752 1.25005 1.26014 1.28416 1.30301 1.30985 1.32392 1.34082 1.36295 1.39139 1.40842 1.41313 1.46044 1.47888 1.52738 1.78808 1.85990 22.26215 22.41591 22.42028 22.44854 22.47126 22.52556 22.54950 22.56308 22.56689 22.59083 22.62273 22.63844 22.64758 22.67039 22.67370 22.68834 22.70518 22.71061 22.76388 22.78530 31.41214 31.44347 31.47102 41.56760 41.57532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.450720 -0.238358 -0.088993 -0.068288 -0.108558 0.306286 -0.072056 -0.155627 -0.770867 -0.718963 -0.733342 0.414415 -0.146166 -0.351611 -0.407770 -0.272308 0.358286 -0.405969 -0.372560 0.338754 -0.394716 -0.396067 -0.235099 -0.233363 -0.241751 0.181683 0.237491 0.205391 0.218445 0.228747 0.189922 0.254299 0.231788 0.259385 0.209753 0.195309 0.360442 0.278621 0.220662 0.261688 0.270484 0.240503 0.244358 0.235076 0.237589 0.226061 0.226846 0.230871 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 O O N N N C C C C C C C C C C C C C C C C C C C C -0.090278 -0.238358 -0.088993 -0.068288 -0.108558 0.306286 0.109627 0.081864 -0.118284 -0.042954 -0.068896 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