Gaussian 09 GINC-KIMIK2073 CBGUSER 000188734 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 390.2545063999997 0 1 AuxInfo=1/0/N:14,17,16,30,13,12,28,29,21,22,19,20,8,10,11,9,18,15,26,27,24,25,23,1,2,6,7,5,4,3/E:(7,8)(9,10)(11,12)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s11;s11;s3;s12;s13s16;s6;s15;s15;s18s19;s18s20;s4s6s7;;s5s7s24;s1s24;s2s24;s26;s27;s28s29;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2144.inp" -scrdir="/scratch/" chk=000188734.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000188734 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 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 24 24 24 26 27 28 28 29 29 30 26 27 10 15 23 25 18 23 46 23 25 47 9 10 31 32 11 12 33 34 13 14 16 35 17 36 37 38 39 19 20 17 40 41 21 22 21 42 22 43 44 45 25 26 27 28 29 30 48 30 49 50 1.3284 1.3284 1.4621 1.376 1.2186 1.2157 1.4375 1.3885 1.0398 1.4554 1.4078 1.0319 1.503 1.5296 1.1106 1.1114 1.4109 1.4031 1.1025 1.1029 1.4042 1.495 1.3964 1.0893 1.3963 1.0887 1.0979 1.0993 1.1002 1.4129 1.3986 1.3976 1.0879 1.0885 1.4156 1.4017 1.3861 1.0886 1.3981 1.086 1.0904 1.0968 1.4925 1.4037 1.4037 1.397 1.397 1.3989 1.091 1.3989 1.091 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 18 23 23 23 25 9 9 9 10 10 31 8 8 11 3 3 3 8 8 33 9 9 13 9 9 16 11 11 17 11 11 11 37 37 38 3 3 19 12 12 17 13 13 16 6 6 21 15 15 21 15 15 22 18 18 19 18 18 20 4 4 6 25 25 26 5 5 7 1 1 24 2 2 24 26 26 30 27 27 30 28 28 29 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 23 46 46 25 47 47 10 31 32 31 32 32 11 12 12 8 33 34 33 34 34 13 14 14 16 35 35 17 36 36 37 38 39 38 39 39 19 20 20 17 40 40 16 41 41 21 22 22 21 42 42 22 43 43 19 44 44 20 45 45 6 7 7 26 27 27 7 24 24 24 28 28 24 29 29 30 48 48 30 49 49 29 50 50 118.0072 124.0317 116.4741 119.4942 127.6226 112.9558 119.4216 110.3346 111.1816 111.6582 109.7568 109.5847 104.1545 121.7127 118.7543 119.5326 102.5677 108.9493 108.7183 112.6708 112.7882 110.7219 119.2539 121.4125 119.3325 120.7241 119.7141 119.5617 120.737 119.7107 119.5523 112.6533 111.8051 111.0896 106.8557 106.8921 107.2273 112.7073 125.7772 121.5153 119.7825 120.0385 120.179 119.9697 119.943 120.0873 116.516 123.0157 120.4683 119.1006 119.3334 121.566 119.0733 121.7496 119.1772 119.8629 120.4692 119.6678 119.9796 120.6365 119.384 127.2584 116.0031 116.7385 121.902 121.9059 116.1123 121.964 124.3385 113.6975 118.3099 118.6939 122.9939 118.3104 118.6927 122.9946 118.5153 120.8579 120.626 118.515 120.8579 120.6263 120.8676 119.5656 119.5668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 23 23 46 46 18 18 46 46 25 25 47 47 23 23 47 47 10 10 31 31 32 32 9 9 9 31 31 31 32 32 32 8 8 12 12 8 8 11 11 9 9 14 14 9 9 9 13 13 13 9 9 35 35 11 11 36 36 3 3 20 20 3 3 19 19 12 12 40 40 6 6 22 22 6 6 21 21 15 15 42 42 15 15 43 43 26 26 27 27 25 25 27 27 25 25 26 26 1 1 24 24 2 2 24 24 26 26 48 48 27 27 49 49 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 10 10 10 15 15 18 18 18 18 23 23 23 23 23 23 23 23 25 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 33 34 19 20 21 22 21 22 4 7 4 7 4 6 4 6 5 24 5 24 11 12 11 12 11 12 3 33 34 3 33 34 3 33 34 13 14 13 14 16 35 16 35 17 36 17 36 37 38 39 37 38 39 17 40 17 40 16 41 16 41 21 42 21 42 22 43 22 43 13 41 13 41 19 44 19 44 20 45 20 45 18 44 18 44 18 45 18 45 5 7 5 7 1 28 1 28 2 29 2 29 30 48 30 48 30 49 30 49 29 50 29 50 28 50 28 50 179.099 59.4908 -61.2619 -179.5066 0.6217 -179.786 0.2318 0.2118 -179.7705 0.0087 -179.9939 -179.9889 0.0084 179.9547 -0.0429 -0.0472 179.9552 -0.014 179.9894 179.988 -0.0086 -89.5664 90.1904 148.4131 -31.8301 32.5606 -147.6826 172.2728 -70.7469 55.5105 -64.8698 52.1105 178.3679 48.9319 165.9122 -67.8304 179.9295 -0.4472 0.1746 179.7979 -179.8802 0.2067 -0.118 179.9689 -0.1312 179.8413 -179.7625 0.2101 173.6442 53.2872 -66.4603 -6.7327 -127.0898 113.1628 0.0146 -179.9437 179.9278 -0.0305 0.0283 -179.9974 -179.9443 0.03 -179.8571 0.1741 0.0208 -179.948 179.85 -0.1736 -0.0112 179.9652 0.0309 -179.9433 179.9892 0.0149 -179.9931 -0.0105 -0.0104 179.9722 -179.9983 -0.0022 0.0202 -179.9837 -0.0098 -179.9926 179.9583 -0.0245 -0.0094 179.9945 -179.9864 0.0174 88.3108 -91.6927 -88.3136 91.6829 3.4853 -177.0688 -179.7058 -0.2599 -3.4845 177.0687 179.7068 0.26 179.736 -0.5793 0.2921 179.9769 -179.7371 0.5778 -0.2923 -179.9774 -0.3133 179.7225 -179.9988 0.037 0.3134 -179.7224 179.9993 -0.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 15632 LenP2D= 48014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.07D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00184 0.00230 0.00497 0.00572 0.00949 0.01175 0.01339 0.01487 0.01518 0.01539 0.01552 0.01708 0.01742 0.01781 0.01938 0.01968 0.02027 0.02037 0.02054 0.02065 0.02079 0.02085 0.02086 0.02092 0.02099 0.02102 0.02110 0.02113 0.02116 0.02117 0.02121 0.02129 0.02132 0.02154 0.02166 0.02241 0.02326 0.03958 0.04296 0.04529 0.05344 0.05424 0.05546 0.05867 0.07082 0.07212 0.09092 0.11039 0.12567 0.13214 0.14148 0.15586 0.15812 0.15960 0.15975 0.15995 0.15998 0.16000 0.16001 0.16003 0.16007 0.16015 0.16028 0.16059 0.16211 0.16284 0.19493 0.20658 0.21409 0.21840 0.21998 0.22161 0.22510 0.22757 0.23023 0.23365 0.23488 0.23881 0.24057 0.24519 0.24814 0.24915 0.24995 0.25046 0.25272 0.26445 0.27192 0.28231 0.29631 0.31070 0.32336 0.32431 0.32705 0.32983 0.33311 0.33376 0.33477 0.33641 0.33750 0.33794 0.34100 0.34441 0.34607 0.34728 0.34738 0.34813 0.34918 0.34986 0.35005 0.35027 0.35095 0.35535 0.36105 0.37298 0.39300 0.40819 0.41245 0.41305 0.41514 0.41934 0.42259 0.42533 0.43151 0.44144 0.44531 0.44798 0.45404 0.45501 0.45698 0.45890 0.46011 0.46211 0.46719 0.46762 0.47465 0.49111 0.51217 0.54513 0.57634 0.59744 0.72726 0.85701 0.89888 RFO step: Lambda=-2.14472579D-08. 1 2 0.00103114 0.00000052 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.63660 2.67051 2.78396 2.65538 2.38996 2.40723 2.69099 2.59747 1.96221 2.74038 2.62613 1.93566 2.88006 2.90753 2.08807 2.08674 2.70036 2.67938 2.09591 2.09681 2.68008 2.87437 2.66866 2.07404 2.67024 2.07294 2.08489 2.08995 2.09206 2.67900 2.67589 2.66920 2.07047 2.07080 2.68964 2.67835 2.65143 2.06728 2.66857 2.06709 2.07240 2.06304 2.84722 2.68596 2.67913 2.65466 2.64809 2.66727 2.06523 2.66869 2.06493 2.06682 2.05329 2.21506 2.06391 2.00418 2.24733 1.94854 2.08458 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0.00008 -0.00002 -0.00006 -0.00006 0.00002 0.00009 -0.00004 -0.00004 0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00011 -0.00008 -0.00003 0.00003 -0.00006 0.00002 0.00012 -0.00007 -0.00001 0.00000 -0.00011 0.00006 -0.00004 0.00006 -0.00001 -0.00004 -0.00002 0.00006 0.00011 0.00002 -0.00012 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00012 0.00003 0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00006 0.00008 -0.00005 -0.00002 0.00001 -0.00001 0.00000 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0.00005 -0.00002 -0.00002 -0.00007 -0.00007 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00002 2.63668 2.67049 2.78390 2.65532 2.38999 2.40731 2.69095 2.59743 1.96222 2.74042 2.62608 1.93568 2.88003 2.90757 2.08805 2.08676 2.70037 2.67938 2.09593 2.09682 2.68007 2.87438 2.66866 2.07404 2.67024 2.07294 2.08488 2.08993 2.09208 2.67901 2.67587 2.66920 2.07047 2.07080 2.68965 2.67836 2.65140 2.06728 2.66858 2.06710 2.07241 2.06304 2.84723 2.68594 2.67914 2.65468 2.64809 2.66726 2.06523 2.66868 2.06493 2.06682 2.05334 2.21517 2.06383 2.00415 2.24736 1.94849 2.08460 1.93920 1.92930 1.94749 1.88868 1.88682 1.86979 2.12095 2.08118 2.08067 1.86267 1.91943 1.91583 1.93237 1.93939 1.89421 2.07242 2.12195 2.08868 2.12049 2.07492 2.08774 2.12206 2.07566 2.08546 1.93477 1.95957 1.94649 1.87808 1.87687 1.86398 2.01601 2.17860 2.08858 2.08349 2.09807 2.10161 2.08724 2.09524 2.10070 2.04078 2.16073 2.08167 2.09482 2.07416 2.11421 2.10052 2.11302 2.06965 2.10538 2.09084 2.08697 2.09541 2.08528 2.10249 2.23279 2.05327 1.99712 2.11143 2.17053 1.99987 2.13897 2.11326 2.03089 2.08141 2.04690 2.15451 2.06555 2.04507 2.17255 2.07549 2.08052 2.12715 2.06201 2.08890 2.13227 2.10171 2.09125 2.09021 -3.13334 1.05289 -1.02995 3.12122 -0.02006 -3.13832 0.00186 -0.00594 3.13425 -0.00388 -3.14037 -3.13653 0.01016 3.11409 -0.03204 0.05362 -3.09252 0.02511 -3.12919 3.08010 -0.07419 -1.54820 1.56335 2.63779 -0.53385 0.55892 -2.61272 3.09990 -1.09467 1.01168 -1.06216 1.02645 3.13280 0.95739 3.04600 -1.13084 3.11105 -0.04866 -0.00051 3.12296 -3.11020 0.03971 0.00205 -3.13122 -0.00198 3.13784 -3.12580 0.01402 3.07218 0.97105 -1.12021 -0.08770 -2.18883 2.00309 -0.00112 -3.13875 3.13210 -0.00553 0.00294 3.14135 -3.13688 0.00154 -3.13868 0.00189 0.00261 -3.14000 3.13893 -0.00319 -0.00234 3.13873 -0.00136 -3.13977 3.13627 -0.00214 3.13847 -0.00299 -0.00178 3.13995 -3.13809 0.00242 0.00206 -3.14062 -0.00056 3.14090 -3.14111 0.00035 -0.00001 -3.14051 -3.14108 0.00160 0.58978 -2.53931 -2.49279 0.66130 0.09985 -3.07138 -3.09532 0.01664 -0.07226 3.06328 3.12497 -0.02267 3.11171 -0.02417 -0.00079 -3.13667 -3.13530 0.00797 0.01228 -3.12763 -0.01094 3.13636 3.12478 -0.01111 0.00554 3.14143 -3.13778 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.004752 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.628483e-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 R51 R52 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 24 24 24 26 27 28 28 29 29 30 26 27 10 15 23 25 18 23 46 23 25 47 9 10 31 32 11 12 33 34 13 14 16 35 17 36 37 38 39 19 20 17 40 41 21 22 21 42 22 43 44 45 25 26 27 28 29 30 48 30 49 50 1.3952 1.4132 1.4732 1.4052 1.2647 1.2738 1.424 1.3745 1.0384 1.4501 1.3897 1.0243 1.5241 1.5386 1.105 1.1043 1.429 1.4179 1.1091 1.1096 1.4182 1.5211 1.4122 1.0975 1.413 1.097 1.1033 1.106 1.1071 1.4177 1.416 1.4125 1.0956 1.0958 1.4233 1.4173 1.4031 1.094 1.4121 1.0939 1.0967 1.0917 1.5067 1.4213 1.4177 1.4048 1.4013 1.4115 1.0929 1.4122 1.0927 1.0937 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 18 23 23 23 25 9 9 9 10 10 31 8 8 11 3 3 3 8 8 33 9 9 13 9 9 16 11 11 17 11 11 11 37 37 38 3 3 19 12 12 17 13 13 16 6 6 21 15 15 21 15 15 22 18 18 19 18 18 20 4 4 6 25 25 26 5 5 7 1 1 24 2 2 24 26 26 30 27 27 30 28 28 29 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 23 46 46 25 47 47 10 31 32 31 32 32 11 12 12 8 33 34 33 34 34 13 14 14 16 35 35 17 36 36 37 38 39 38 39 39 19 20 20 17 40 40 16 41 41 21 22 22 21 42 42 22 43 43 19 44 44 20 45 45 6 7 7 26 27 27 7 24 24 24 28 28 24 29 29 30 48 48 30 49 49 29 50 50 117.6446 126.9139 118.2531 114.8312 128.7624 111.6432 119.4378 111.1009 110.5442 111.5834 108.2136 108.1135 107.1277 121.524 119.2399 119.214 106.7256 109.9764 109.7655 110.7103 111.1178 108.5371 118.7411 121.5791 119.6719 121.4942 118.8869 119.6171 121.5842 118.9274 119.4884 110.8549 112.269 111.5327 107.6039 107.5356 106.7997 115.5094 124.8225 119.6681 119.3759 120.2103 120.4133 119.5904 120.0491 120.3603 116.9275 123.7997 119.2727 120.0226 118.8409 121.1364 120.3505 121.0652 118.5843 120.6289 119.7968 119.5743 120.0569 119.476 120.4671 127.9248 117.6467 114.4279 120.9754 124.3627 114.584 122.5558 121.0803 116.3599 119.2532 117.2815 123.4448 118.3491 117.1722 124.4779 118.9169 119.2077 121.8745 118.1445 119.6873 122.1681 120.4191 119.8197 119.7605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 10 10 23 23 46 46 18 18 46 46 25 25 47 47 23 23 47 47 10 10 31 31 32 32 9 9 9 31 31 31 32 32 32 8 8 12 12 8 8 11 11 9 9 14 14 9 9 9 13 13 13 9 9 35 35 11 11 36 36 3 3 20 20 3 3 19 19 12 12 40 40 6 6 22 22 6 6 21 21 15 15 42 42 15 15 43 43 26 26 27 27 25 25 27 27 25 25 26 26 1 1 24 24 2 2 24 24 26 26 48 48 27 27 49 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 10 10 10 15 15 18 18 18 18 23 23 23 23 23 23 23 23 25 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 33 34 19 20 21 22 21 22 4 7 4 7 4 6 4 6 5 24 5 24 11 12 11 12 11 12 3 33 34 3 33 34 3 33 34 13 14 13 14 16 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-145.4689 -142.7992 37.9165 5.7187 -175.9734 -177.3541 0.9537 -4.1428 175.51 179.049 -1.2982 178.2917 -1.3805 -0.0472 -179.7194 -179.6404 0.4561 0.7031 -179.2004 -0.6246 179.6996 179.0385 -0.6374 0.3162 179.9922 -179.7828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 390.2545063999997 AuxInfo=1/0/N:14,17,16,30,13,12,28,29,21,22,19,20,8,10,11,9,18,15,26,27,24,25,23,1,2,6,7,5,4,3/E:(7,8)(9,10)(11,12)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s11;s11;s3;s12;s13s16;s6;s15;s15;s18s19;s18s20;s4s6s7;;s5s7s24;s1s24;s2s24;s26;s27;s28s29;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689067 0.000000 10.339260 10.339016 0.000000 5.293197 5.292480 6.534390 0.000000 3.409524 3.409651 7.989080 4.135356 0.000000 5.071367 5.072725 5.580956 2.337096 2.712350 0.000000 3.426668 3.426616 7.905051 2.271262 2.296014 2.421763 0.000000 12.560411 12.571186 2.334617 8.518614 10.314436 7.847509 10.103140 0.000000 13.696740 13.647193 3.691294 9.373371 11.553448 8.991979 11.139154 1.503048 0.000000 11.235675 11.241450 1.462051 7.019067 9.073729 6.507972 8.685543 1.529583 2.489300 0.000000 14.470744 14.002719 4.503553 9.901566 12.176248 9.613785 11.704282 2.545465 1.410926 3.343537 0.000000 14.135855 14.463126 4.556557 9.905404 12.259967 9.669995 11.745133 2.501367 1.403095 3.305081 2.431258 0.000000 15.589845 15.124802 5.826647 10.878130 13.402754 10.791944 12.789759 3.821623 2.428757 4.559937 1.404199 2.788750 0.000000 14.282440 13.378618 4.417287 9.705975 11.736048 9.280288 11.379534 2.980242 2.534687 3.586488 1.495033 3.812875 2.502743 0.000000 9.018319 9.019692 1.375987 5.214380 6.681019 4.214160 6.529072 3.645569 4.886845 2.433169 5.624642 5.673310 6.896423 5.449739 0.000000 15.276484 15.545630 5.866440 10.878674 13.473986 10.838135 12.823112 3.795271 2.433242 4.532953 2.812133 1.396410 2.419229 4.306897 6.933985 0.000000 15.969020 15.857214 6.403866 11.334105 14.007893 11.355650 13.313783 4.310038 2.807490 5.048008 2.434230 2.417069 1.396264 3.793555 7.467895 1.397648 0.000000 6.380620 6.382085 4.148122 2.939183 4.028268 1.437519 3.783677 6.410195 7.568959 5.083329 8.216855 8.270007 9.417176 7.922881 2.778122 9.460121 9.982201 0.000000 8.387818 8.387262 2.321759 5.299290 5.819736 3.706873 6.127565 4.631135 6.011925 3.678477 6.745312 6.835962 8.079406 6.421717 1.412893 8.151936 8.702296 2.424700 0.000000 8.505884 8.509330 2.469715 4.161454 6.438681 3.762204 5.819745 4.361781 5.320825 2.884453 5.974855 5.977733 7.098379 5.889150 1.398568 7.099087 7.597838 2.424460 2.453182 0.000000 7.075913 7.074976 3.606601 4.334402 4.436344 2.426378 4.836441 5.940554 7.264718 4.841296 7.960060 8.047076 9.260054 7.596395 2.412982 9.331131 9.877797 1.415583 1.386104 2.818149 0.000000 7.202553 7.206468 3.711534 2.823301 5.207523 2.495437 4.427021 5.743708 6.716188 4.280659 7.330931 7.344574 8.430740 7.162935 2.410571 8.440108 8.933509 1.401744 2.816539 1.398068 2.445623 0.000000 4.562133 4.562331 6.528492 1.218638 2.942339 1.388547 1.455449 8.685476 9.693952 7.249727 10.266174 10.298500 11.346040 9.984583 5.156531 11.371678 11.860016 2.495741 4.912988 4.374776 3.734567 2.978495 0.000000 2.346031 2.346033 9.986468 4.679457 2.398385 4.414836 2.428638 12.262322 13.387882 10.909424 13.963620 14.026376 15.099729 13.557518 8.625823 15.153010 15.660681 5.852190 7.969386 8.097719 6.591952 6.732916 3.838622 0.000000 2.825120 2.825202 8.500250 3.605961 1.215663 2.942235 1.407787 10.784512 11.931710 9.449070 12.524317 12.589028 13.683965 12.127241 7.143581 13.738605 14.252828 4.376284 6.478708 6.667266 5.103632 5.326962 2.569397 1.492487 0.000000 1.328410 3.596620 10.794676 5.440303 3.299091 5.290696 3.318640 13.054354 14.183741 11.704088 14.853308 14.720610 15.977022 14.548956 9.442423 15.849731 16.447474 6.699095 8.790454 8.904017 7.426774 7.547499 4.687239 1.403748 2.532270 0.000000 3.596602 1.328422 10.794548 5.439934 3.299148 5.291346 3.318596 13.059613 14.159446 11.706895 14.623607 14.881240 15.748268 14.105672 9.443079 15.982126 16.392413 6.699794 8.790176 8.905679 7.426311 7.549385 4.687323 1.403731 2.532302 2.382333 0.000000 2.344841 4.112110 12.185486 6.665327 4.574777 6.660483 4.582749 14.443822 15.561618 13.084594 16.214091 16.093483 17.324395 15.894377 10.830270 17.207393 17.795627 8.077973 10.175269 10.269019 8.806207 8.901191 5.995292 2.461266 3.829497 1.396988 2.783725 0.000000 4.112107 2.344841 12.185377 6.665025 4.574826 6.661017 4.582724 14.448683 15.539006 13.087165 15.999389 16.243694 17.109105 15.480830 10.830861 17.332038 17.743659 8.078571 10.175030 10.270497 8.805816 8.902831 5.995365 2.461264 3.829526 2.783734 1.396994 2.433566 0.000000 3.610817 3.610813 12.814528 7.190316 5.080861 7.237966 5.086766 15.083565 16.186654 13.714696 16.740437 16.802056 17.847065 16.317492 11.451589 17.899847 18.399021 8.675316 10.790655 10.878562 9.409404 9.496897 6.541332 2.829731 4.321201 2.403037 2.403032 1.398948 1.398942 0.000000 12.563700 12.922584 2.608529 8.866710 10.435144 8.057426 10.350053 1.110640 2.167724 2.172934 3.410605 2.659667 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7.860653 7.032711 5.737725 4.567459 3.448243 0.000000 2.593568 5.293336 12.846414 8.103676 5.004309 7.473870 5.824533 15.240909 16.446651 13.924051 17.128931 17.005525 18.281919 16.794327 11.517357 18.165295 18.778424 8.819994 10.570276 11.224370 9.197377 9.935180 7.174355 3.462002 4.707937 2.160125 3.880340 1.092875 3.451658 2.194474 15.274522 15.335284 13.853546 13.966811 16.611256 18.874310 17.499838 15.764742 16.973006 18.660521 19.713425 11.021120 12.084205 8.533867 9.890637 6.760478 5.916891 0.000000 5.292528 2.606110 12.913900 6.842917 5.771579 7.329247 5.067443 15.145067 16.094353 13.678836 16.491075 16.719356 17.463775 16.072167 11.518906 17.677220 18.034966 8.715655 10.956791 10.809337 9.590561 9.413694 6.424887 3.467129 4.747566 3.898057 2.162039 3.453315 1.092712 2.198068 15.467856 15.263744 13.606358 13.393683 16.553238 17.870122 16.556222 14.981435 16.471044 18.229475 18.843594 11.697759 11.419126 9.308896 8.981043 7.068599 4.509865 4.376838 0.000000 4.561586 4.572049 13.969743 8.384501 6.183147 8.349358 6.256436 16.312564 17.398894 14.904567 17.935023 17.993769 19.001053 17.542673 12.586114 19.054538 19.539813 9.768915 11.808015 12.072841 10.405255 10.696976 7.705751 3.964768 5.469057 3.418646 3.408595 2.173416 2.173452 1.093713 16.492573 16.413962 14.829327 14.775191 17.708926 19.494215 18.129944 16.468810 17.832771 19.575535 20.410696 12.402062 12.813996 9.901370 10.436333 7.832631 5.973868 2.532544 2.536985 0.000000 0.5536980 0.0346520 0.0336612 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= 303 303 303 303 303 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 15587 LenP2D= 47725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.22D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 299 300 300 300 300 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1421.03264353460 -1420.90082806884 0.131815465758 -1421.39210876251 -0.491280693673 -1421.43619529230 -0.044086529790 -1421.54621552134 -0.110020229034 -1421.56704327812 -0.020827756789 -1421.56876041754 -0.001717139415 -1421.56888698132 -0.000126563784 -1421.56890696856 -0.000019987237 -1421.56910990381 -0.000202935254 -1421.56911584311 -0.000005939293 -1421.56911164249 0.000004200622 -1421.56911709238 -0.000005449897 -1421.56911726746 -0.000000175081 -1421.56911726993 -0.000000002469 -1421.56911727020 -0.000000000266 -1421.56911727017 0.000000000027 -1421.56911727015 0.000000000018 -1421.56911727 18 1.416196018409e+03 -8.362668809321e+03 3.005290398762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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. -1.22115205e+00 -2.41204287e-01 -2.68042378e-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 49 50 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027993686 0.053340498 -0.005414045 0.033361717 -0.049222863 0.011198547 0.009849688 0.001578544 0.002627216 0.025434726 -0.008405858 -0.059915438 0.026417375 0.012365380 0.067791991 0.000731679 0.000022033 -0.000024712 -0.006214873 0.001339428 0.010261089 0.004102019 0.001095340 0.006489947 0.001140811 0.005698366 0.004994385 -0.000713075 0.001795174 0.015237196 0.001422982 -0.005388710 -0.002088304 -0.001109688 0.004367457 -0.000808824 0.001530961 -0.003995455 -0.000913945 -0.004269798 -0.007992794 0.006698443 -0.001243313 0.001884459 0.012397648 0.003407421 0.008274070 -0.006618219 0.008683423 -0.000968914 -0.007746232 -0.019672026 -0.000693297 0.002020262 0.000354281 -0.000094197 -0.000886523 0.003201763 -0.000018979 -0.001391433 -0.006863073 -0.000158623 0.001369624 -0.004007738 -0.002606095 -0.015091651 -0.025616630 0.007646025 0.055274527 -0.009170930 -0.000552822 -0.000539455 -0.008387343 -0.011595634 -0.068705136 -0.021765590 -0.038875382 0.003717345 -0.025627346 0.035655750 -0.008348276 -0.006176307 0.005328488 -0.001122511 -0.005542589 -0.005999096 0.000713945 -0.010419331 -0.000686716 -0.000936464 -0.002297842 -0.001557099 -0.004841722 -0.003671343 -0.000787634 -0.005682585 0.002630081 0.000811218 -0.005047688 0.002569433 -0.002056960 -0.004477150 -0.002173784 0.004543438 0.001696528 0.001460589 -0.005052272 -0.000038415 0.002811377 -0.001889441 -0.002521776 -0.004420543 -0.000806882 0.001488958 -0.000543260 -0.000189627 0.005142975 0.002106797 0.004047198 -0.003067285 0.003902200 -0.000621157 -0.003391005 0.002442877 0.000448707 0.002067194 0.003176715 -0.000446088 -0.003946643 -0.003395592 0.000255466 0.002748234 0.000435452 0.000869813 0.005236424 -0.003156460 -0.001964456 -0.011058725 0.004548714 0.001126885 0.005428287 0.001567846 0.002605419 -0.000332511 0.001825426 -0.002414874 0.000479001 -0.000651565 -0.000057230 -0.000123094 0.068705136 0.014751360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.59557213936 -1421.59559495594 -0.000022816580 -1421.59559487939 0.000000076548 -1421.59559500687 -0.000000127478 -1421.59559502754 -0.000000020669 -1421.59559503190 -0.000000004368 -1421.59559503205 -0.000000000147 -1421.59559503209 -0.000000000041 -1421.59559503196 0.000000000132 -1421.59559503 9 1.414770872678e+03 -8.318092028927e+03 2.983889836304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13100 0.86129 1.02952 0.91516 1.38796 1.20153 1.32417 0.46523 0.38931 0.45514 1.13099 0.86131 1.02628 0.91956 1.33077 1.26635 1.31771 0.45350 0.42956 0.46112 1.13233 0.85935 0.94357 0.91059 0.97626 1.28961 1.16446 0.18550 0.44903 0.35397 1.13251 0.85920 0.97208 0.85898 1.26923 1.06578 1.04762 0.42697 0.38595 0.25923 1.13251 0.85919 0.97107 0.87811 1.25415 1.04141 1.08353 0.39254 0.36841 0.28198 1.15910 0.83111 0.82202 0.75419 0.98372 1.12804 1.02193 0.16206 0.42423 0.18570 1.15920 0.83105 0.83035 0.74488 0.97165 1.12830 1.01118 0.17301 0.43212 0.16673 1.17422 0.81413 0.71903 0.72011 0.84958 0.93863 0.90221 0.07843 0.21805 0.16923 1.17440 0.81393 0.75119 0.42624 0.83356 0.89971 0.84632 0.05144 -0.15756 0.00336 1.17444 0.81411 0.74749 0.62529 0.80231 0.94829 0.82528 0.04611 0.20792 0.11706 1.17442 0.81391 0.75503 0.42093 0.83558 0.88902 0.84638 0.05422 -0.12591 0.05372 1.17440 0.81403 0.75265 0.54488 0.83961 0.91863 0.85303 0.18106 0.20368 0.12472 1.17440 0.81404 0.75334 0.54051 0.83708 0.91923 0.85255 0.17743 0.19998 0.13755 1.17419 0.81429 0.72220 0.73723 0.92509 0.89910 0.90700 0.23113 0.20828 0.21610 1.17445 0.81405 0.77534 0.30107 0.76808 0.83043 0.93677 -0.05845 0.16465 -0.05653 1.17441 0.81416 0.75411 0.52599 0.83508 0.91085 0.86075 0.13486 0.07064 0.16473 1.17442 0.81415 0.75508 0.53069 0.84373 0.89985 0.86023 0.19441 -0.00160 0.16551 1.17435 0.81413 0.76210 0.31291 0.80539 0.84270 0.93469 -0.11591 0.15566 -0.16763 1.17434 0.81411 0.74916 0.54757 0.91283 0.80290 0.91316 0.04087 0.23594 0.16751 1.17431 0.81410 0.74518 0.54862 0.92798 0.81018 0.89959 0.04482 0.25960 0.11824 1.17435 0.81411 0.74831 0.55655 0.92851 0.79794 0.89777 0.15048 0.23584 0.12075 1.17435 0.81402 0.74851 0.57524 0.90930 0.78661 0.92785 0.01897 0.22564 0.15744 1.17445 0.81436 0.78951 0.14263 0.82549 0.80803 0.86588 0.09460 0.15198 0.10097 1.17424 0.81394 0.74447 0.48100 0.89921 0.88190 0.86308 -0.01071 0.04134 0.18592 1.17450 0.81405 0.78752 0.24461 0.89576 0.76571 0.83287 0.06839 0.16334 0.05155 1.17452 0.81383 0.78052 0.34201 0.92875 0.75527 0.79711 -0.05244 0.06971 0.12856 1.17453 0.81381 0.77948 0.34695 0.88713 0.78987 0.80604 -0.06273 0.05925 0.12913 1.17433 0.81414 0.75089 0.54918 0.90266 0.89637 0.83851 0.08534 0.15835 0.20875 1.17432 0.81414 0.75004 0.54689 0.89454 0.90220 0.84257 0.06020 0.17754 0.21025 1.17443 0.81416 0.76025 0.51348 0.95230 0.85290 0.79252 0.13104 0.02240 0.13003 0.51184 0.25516 0.51224 0.25633 0.51443 0.26167 0.51501 0.26791 0.51651 0.24814 0.51691 0.25328 0.51173 0.25764 0.51002 0.25999 0.50788 0.25564 0.51616 0.25681 0.51608 0.25719 0.51181 0.23740 0.51610 0.23343 0.51439 0.24895 0.50612 0.19396 0.46718 0.15704 0.48187 0.14868 0.50748 0.22335 0.50721 0.22309 0.51270 0.23783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.160315 -0.197172 -0.264672 -0.277540 -0.262899 -0.472113 -0.448473 -0.583618 0.357419 -0.308296 0.282687 -0.406683 -0.406115 -0.834596 0.350158 -0.245571 -0.236473 0.481603 -0.358395 -0.342606 -0.424606 -0.337934 0.232081 -0.074393 0.201690 0.262163 0.276554 -0.378524 -0.372704 -0.143505 0.233000 0.231430 0.223901 0.217081 0.235358 0.229815 0.230626 0.229991 0.236483 0.227028 0.226725 0.250793 0.250471 0.236657 0.299916 0.375779 0.369453 0.269166 0.269704 0.249470 0.00000 -1.59119297e+00 -3.39668429e-01 -8.39896456e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0444 -0.8634 -0.2135 4.1410 -93.1199 -173.2809 -178.4199 0.1193 -3.3729 -3.3968 55.1536 -25.0073 -30.1463 0.1193 -3.3729 -3.3968 -754.5578 -67.3550 13.0771 23.4428 -106.8902 -64.3227 29.4411 -10.6372 -5.4029 -12.1026 -29001.8111 -1177.0778 -1622.8817 -187.9589 606.8494 -16.0197 -228.4529 1415.9511 -218.5010 -6023.2111 -6259.0342 -462.6914 -79.2780 445.7745 34.8474 0 -1421.595595 3.367E-9 1.051E-5 41.0053842,-18.5923224,-22.4130618,0.0886732,-2.5076648,-2.5254489 C01 [X(C23H20F2N2O3)] -1.591193 -0.3396684 -0.0839896 @ 0.000004300 0.000023246 0.000014721 0.000007503 0.000002421 -0.000003933 -0.000006741 -0.000003057 -0.000009474 -0.000005162 -0.000008243 -0.000022503 0.000029095 0.000011660 0.000039902 -0.000000714 0.000002095 -0.000022826 -0.000005829 -0.000000025 0.000020931 0.000007542 0.000002899 0.000002868 -0.000003915 0.000016243 0.000002181 -0.000010797 0.000002065 0.000022695 0.000004906 -0.000004438 -0.000005105 0.000010095 -0.000003319 0.000001526 -0.000003405 0.000008313 0.000003514 -0.000008283 -0.000010309 -0.000004237 0.000020155 0.000000341 -0.000008834 0.000003214 0.000002343 0.000003054 -0.000001735 0.000004984 -0.000000878 -0.000013574 -0.000010820 0.000012028 -0.000015241 -0.000000168 -0.000004348 0.000005692 0.000003986 0.000011963 0.000015578 -0.000006928 0.000007834 -0.000001065 0.000019562 -0.000001551 0.000006795 0.000009385 0.000029460 -0.000025479 -0.000002834 0.000000386 -0.000006890 -0.000014553 -0.000056363 0.000009915 -0.000031394 -0.000016849 -0.000004385 0.000000070 -0.000000562 -0.000016028 -0.000007235 -0.000005553 -0.000004366 0.000003617 -0.000000551 0.000009569 0.000002504 0.000003312 0.000001053 -0.000003861 -0.000005979 -0.000003008 -0.000005515 0.000005324 -0.000010816 -0.000005620 -0.000002872 0.000001288 0.000001529 -0.000008951 -0.000001523 0.000000037 0.000005681 -0.000000223 0.000001380 -0.000001346 -0.000000194 0.000004438 -0.000003032 0.000004829 0.000000036 0.000003213 0.000000951 0.000005160 -0.000000883 -0.000000866 0.000001552 0.000003103 -0.000000321 0.000002350 0.000002119 -0.000000771 -0.000003070 0.000002258 -0.000000505 -0.000000852 -0.000004141 -0.000000560 -0.000005729 0.000001323 0.000006339 -0.000005592 0.000001120 0.000001075 0.000008088 0.000001073 -0.000003522 -0.000003129 -0.000004931 0.000003667 -0.000000620 0.000001089 0.000002322 -0.000001592 -0.000004203 0.000000035 -0.000001401 -0.000002773 390.2545063999997 AuxInfo=1/0/N:14,17,16,30,13,12,28,29,21,22,19,20,8,10,11,9,18,15,26,27,24,25,23,1,2,6,7,5,4,3/E:(7,8)(9,10)(11,12)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s11;s11;s3;s12;s13s16;s6;s15;s15;s18s19;s18s20;s4s6s7;;s5s7s24;s1s24;s2s24;s26;s27;s28s29;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000188734 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H20F2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.2545063999997 0 1 AuxInfo=1/0/N:14,17,16,30,13,12,28,29,21,22,19,20,8,10,11,9,18,15,26,27,24,25,23,1,2,6,7,5,4,3/E:(7,8)(9,10)(11,12)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s11;s11;s3;s12;s13s16;s6;s15;s15;s18s19;s18s20;s4s6s7;;s5s7s24;s1s24;s2s24;s26;s27;s28s29;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4100.inp" -scrdir="/scratch/" chk=000188734-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 000188734 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 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000036 0.069119 0.024415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2497.8357141837 340 800 340 107 107 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.2545063999997 AuxInfo=1/0/N:14,17,16,30,13,12,28,29,21,22,19,20,8,10,11,9,18,15,26,27,24,25,23,1,2,6,7,5,4,3/E:(7,8)(9,10)(11,12)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s11;s11;s3;s12;s13s16;s6;s15;s15;s18s19;s18s20;s4s6s7;;s5s7s24;s1s24;s2s24;s26;s27;s28s29;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856483 0.000000 10.358296 10.436102 0.000000 6.308274 4.332350 6.709005 0.000000 2.778102 4.097211 7.930946 4.228255 0.000000 5.222595 4.974847 5.659387 2.371858 2.689815 0.000000 4.118205 2.779950 7.973745 2.324751 2.336483 2.375044 0.000000 12.754091 12.612132 2.417079 8.693754 10.329124 7.968988 10.215553 0.000000 13.997406 13.521076 3.785155 9.479992 11.545881 9.066858 11.209062 1.524061 0.000000 11.479853 11.133380 1.473209 7.164599 9.021975 6.560000 8.750897 1.538596 2.525556 0.000000 14.742092 13.896843 4.631967 9.973698 12.177484 9.685180 11.761677 2.577228 1.428970 3.383718 0.000000 14.546144 14.159925 4.622395 9.972041 12.216575 9.700588 11.777698 2.538537 1.417865 3.352200 2.455617 0.000000 15.926731 14.858795 5.947206 10.877220 13.368367 10.811831 12.793377 3.862496 2.449973 4.603306 1.418238 2.802962 0.000000 14.456166 13.498925 4.593906 9.844050 11.801534 9.424183 11.501241 3.023026 2.575270 3.644298 1.521053 3.863832 2.541808 0.000000 9.060856 9.048100 1.405165 5.368303 6.597398 4.259614 6.568599 3.739427 4.973686 2.462891 5.732625 5.730228 6.985808 5.613478 0.000000 15.745408 15.103444 5.946528 10.877346 13.403519 10.826727 12.808330 3.850991 2.469146 4.590860 2.853380 1.412193 2.441896 4.373983 6.988667 0.000000 16.403612 15.436726 6.511536 11.304702 13.945198 11.343476 13.288881 4.369072 2.845862 5.106520 2.471285 2.438511 1.413028 3.853886 7.540995 1.412480 0.000000 6.470021 6.296083 4.239705 3.010430 3.939823 1.424010 3.748626 6.546325 7.665381 5.150022 8.314845 8.324773 9.471125 8.090002 2.837529 9.481889 10.007975 0.000000 8.072213 8.610078 2.387478 5.407970 5.669802 3.725638 6.099717 4.793829 6.166143 3.736957 6.932263 6.947937 8.246238 6.673763 1.417664 8.262462 8.842304 2.455448 0.000000 8.876455 8.270623 2.500408 4.297383 6.388566 3.780793 5.870664 4.410656 5.339972 2.900924 5.989426 5.973577 7.080715 5.959625 1.416021 7.072282 7.568274 2.451095 2.449929 0.000000 6.726831 7.295687 3.686462 4.410130 4.275784 2.426784 4.774575 6.101846 7.403780 4.904582 8.121751 8.141059 9.391049 7.828873 2.443123 9.409673 9.977956 1.423294 1.403077 2.820621 0.000000 7.667313 6.884064 3.771402 2.938215 5.185921 2.506415 4.471103 5.816058 6.741279 4.312611 7.343119 7.336720 8.395349 7.239157 2.453579 8.393092 8.877602 1.417324 2.831302 1.412145 2.450985 0.000000 5.217498 3.974312 6.639192 1.264715 2.983775 1.374519 1.450146 8.824077 9.779466 7.340611 10.333939 10.343876 11.354168 10.119518 5.239943 11.364227 11.838947 2.503658 4.948248 4.447158 3.739410 3.039032 0.000000 2.430036 2.430994 10.010307 4.765061 2.423716 4.387989 2.461843 12.350313 13.449092 10.947230 14.021144 14.055124 15.114598 13.673393 8.623874 15.145224 15.649635 5.805985 7.883480 8.133687 6.482532 6.777371 3.867126 0.000000 2.882281 2.940563 8.503668 3.647937 1.273849 2.893764 1.389691 10.846860 11.959798 9.452185 12.548867 12.580292 13.662156 12.216062 7.118093 13.690621 14.202220 4.305560 6.389165 6.660268 4.991405 5.327369 2.560788 1.506682 0.000000 1.395230 3.689816 10.817922 6.002030 2.975211 5.344374 3.699760 13.198884 14.369749 11.849247 15.018912 14.949699 16.155664 14.688498 9.463376 16.090570 16.666373 6.715873 8.588837 9.110033 7.195199 7.803022 5.029830 1.421349 2.548466 0.000000 3.678502 1.413173 10.866973 5.072044 3.658162 5.236460 3.028234 13.143847 14.155280 11.697065 14.629689 14.776287 15.659042 14.247517 9.469238 15.794581 16.216202 6.644680 8.854729 8.835475 7.475142 7.444602 4.442439 1.417736 2.586774 2.388907 0.000000 2.390998 4.200804 12.217296 7.182533 4.344901 6.712297 4.904754 14.596819 15.758240 13.239713 16.389028 16.336035 17.514032 16.040000 10.859763 17.463263 18.028165 8.098454 9.985471 10.480702 8.591162 9.154803 6.300461 2.488884 3.858848 1.404785 2.787923 0.000000 4.200100 2.401955 12.259885 6.406994 4.851512 6.624784 4.410396 14.543566 15.555728 13.098330 16.021338 16.171743 17.042724 15.623647 10.863399 17.182297 17.600105 8.037460 10.219149 10.235764 8.831622 8.842932 5.831608 2.494579 3.888210 2.805820 1.401309 2.450516 0.000000 3.682700 3.690717 12.877374 7.349486 5.116007 7.256173 5.183630 15.219491 16.308461 13.812414 16.852946 16.905642 17.925314 16.471049 11.493058 17.973143 18.463054 8.675556 10.722915 10.984108 9.320054 9.611669 6.631423 2.871066 4.375673 2.425525 2.413487 1.411460 1.412208 0.000000 12.738880 12.981036 2.641216 9.052476 10.450382 8.185270 10.466008 1.104957 2.173854 2.156608 3.439602 2.679810 4.595609 4.023401 3.976996 4.074524 4.859492 6.771811 4.868692 4.793164 6.207772 6.158900 9.106364 12.532128 11.029629 13.287986 13.414386 14.692429 14.807742 15.399881 0.000000 12.859479 12.749360 2.589363 9.034823 10.376351 8.136912 10.424320 1.104255 2.186390 2.154785 2.754029 3.414554 4.143981 2.663328 3.931180 4.618365 4.908662 6.725714 4.795436 4.778795 6.139973 6.137231 9.071036 12.470934 10.968882 13.307133 13.268537 14.698662 14.660109 15.325487 1.777354 0.000000 11.418167 11.069873 2.125298 6.923879 9.071294 6.537553 8.628478 2.191887 2.809499 1.109110 3.837892 3.168688 4.842142 4.417458 2.760755 4.345372 5.061938 5.173651 4.085976 2.852663 5.112277 4.202992 7.204369 10.887678 9.412862 11.786356 11.631594 13.170742 13.027606 13.740287 2.496302 3.085003 0.000000 11.603791 10.813088 2.122996 6.907161 9.032846 6.513081 8.603555 2.197413 2.778083 1.109587 3.173512 3.771767 4.341621 3.172516 2.748405 4.804191 5.039234 5.152207 4.065258 2.846728 5.088192 4.189866 7.181812 10.852296 9.378337 11.850712 11.489073 13.219183 12.885538 13.690574 3.092115 2.540301 1.801055 0.000000 14.123439 14.034856 4.489870 9.820467 11.918318 9.461485 11.546605 2.718043 2.172195 3.409787 3.445962 1.097535 3.900461 4.743998 5.556787 2.175047 3.432672 8.101972 6.695645 5.860678 7.873669 7.186539 10.138248 13.777826 12.309089 14.600713 14.567918 15.988790 15.956735 16.622426 2.444782 3.707531 3.015691 4.088055 0.000000 16.567740 15.267677 6.719265 11.404048 13.949874 11.408686 13.334089 4.745520 3.441754 5.420547 2.172492 3.899907 1.096951 2.725928 7.704539 3.433796 2.173922 10.100363 8.946097 7.753152 10.054401 9.018255 11.909972 15.649858 14.217126 16.734984 16.127680 18.075685 17.497661 18.428491 5.554699 4.859297 5.743838 4.996036 4.997397 0.000000 15.222463 13.986592 5.610199 10.430403 12.524773 10.150033 12.135235 4.109456 3.483696 4.643575 2.173860 4.629159 2.625461 1.103276 6.535177 4.861788 4.037365 8.864746 7.596393 6.762239 8.684100 7.973568 10.768270 14.315445 12.886957 15.381854 14.807807 16.710267 16.166432 17.071142 5.105834 3.755573 5.361728 4.032450 5.602160 2.342742 0.000000 13.460513 12.412395 3.926269 8.827005 10.779331 8.409339 10.455034 2.933847 2.889997 3.097061 2.193562 4.235844 3.317733 1.105956 4.772418 4.917220 4.546413 7.105527 5.828249 5.049113 6.902396 6.267746 9.087411 12.617470 11.171070 13.652790 13.169447 14.994198 14.541040 15.400943 4.017281 2.571498 3.950958 2.405401 4.992919 3.547589 1.782808 0.000000 14.597758 13.929178 4.659546 10.376131 11.968920 9.715669 11.880476 3.074584 2.934065 3.964896 2.185247 4.250576 3.249309 1.107069 5.793582 4.888621 4.483640 8.365032 6.688038 6.377202 7.918750 7.667568 10.529698 13.957145 12.488507 14.905121 14.601942 16.263914 15.975996 16.759981 3.920479 2.385649 4.857230 3.703602 5.024501 3.449261 1.782928 1.776652 0.000000 16.243765 15.678984 6.705890 11.394882 13.997338 11.422209 13.348830 4.718019 3.458378 5.390857 3.949000 2.179867 3.438921 5.469595 7.697015 1.095646 2.182296 10.106590 8.959701 7.728700 10.072548 9.003908 11.916455 15.690935 14.254113 16.610941 16.350354 17.976080 17.728102 18.499806 4.764768 5.557822 4.976677 5.690398 2.505916 4.343662 5.936551 5.994962 5.962775 0.000000 17.366915 16.247063 7.585040 12.113583 14.911457 12.284132 14.161636 5.464862 3.941646 6.163209 3.459183 3.436039 2.179035 4.720508 8.576948 2.181874 1.095820 10.974171 9.898326 8.525493 11.005255 9.797560 12.713820 16.550098 15.120481 17.594468 17.070273 18.944604 18.444280 19.340953 5.935127 5.986060 6.065822 6.042078 4.343701 2.501731 4.706588 5.447777 5.365566 2.521002 0.000000 8.498811 9.434219 2.569274 6.448476 6.219741 4.605850 6.951599 4.783857 6.260156 4.039077 7.057045 7.080577 8.426118 6.748425 2.168575 8.448698 9.048370 3.453580 1.093956 3.434080 2.180067 3.925114 5.897871 8.543071 7.081037 9.130181 9.584806 10.512945 10.917965 11.330967 4.722892 4.629567 4.522676 4.501803 6.798839 9.136215 7.710597 5.999825 6.583625 9.159685 10.130665 0.000000 9.791660 8.847761 2.791281 4.711511 7.327411 4.662040 6.563160 4.124211 4.772210 2.595848 5.354416 5.317585 6.312683 5.476273 2.190927 6.288110 6.734421 3.432515 3.449305 1.093854 3.914334 2.160735 5.113866 8.919415 7.482790 9.956703 9.521748 11.305289 10.913302 11.734485 4.626585 4.641694 2.350054 2.361425 5.298865 6.978284 6.219823 4.618945 6.051981 6.929269 7.640494 4.346685 0.000000 6.043802 7.187494 4.552620 4.914035 3.719583 2.632410 4.751827 6.958480 8.325651 5.866743 9.051954 9.079885 10.356798 8.694276 3.435072 10.382323 10.966860 2.186259 2.165681 3.917288 1.096668 3.445262 4.005650 6.079920 4.655417 6.629973 7.182161 8.007948 8.480935 8.835388 6.989913 6.910289 6.116968 6.090304 8.775852 11.013650 9.551692 7.780595 8.691883 11.043051 12.009123 2.510060 5.010999 0.000000 7.778310 6.424683 4.671999 2.222574 5.392184 2.756536 4.192201 6.508527 7.258112 4.972124 7.782391 7.768601 8.708631 7.733826 3.444857 8.699654 9.135849 2.173335 3.922999 2.179305 3.439411 1.091715 2.756496 6.623139 5.271597 7.751762 7.123335 9.046013 8.499749 9.371168 6.911470 6.904479 4.730421 4.721216 7.658248 9.286435 8.380034 6.759686 8.281624 9.261997 9.982597 5.016828 2.489125 4.346181 0.000000 4.427139 4.917495 6.161171 3.234309 1.821104 1.038355 2.439760 8.542444 9.734761 7.210848 10.378564 10.403919 11.563010 10.056324 4.803738 11.586263 12.126033 2.122699 3.985151 4.573676 2.584506 3.419017 2.041130 3.898393 2.408637 4.682661 4.928051 6.071392 6.267596 6.744140 8.693899 8.631615 7.257841 7.228461 10.129398 12.165947 10.805452 9.048109 10.255376 12.193024 13.095855 4.683408 5.533945 2.334811 3.782480 0.000000 4.592414 2.180185 8.698688 2.421273 3.241873 3.255064 1.024310 10.859748 11.763253 9.361188 12.270169 12.291687 13.230099 12.037269 7.300398 13.250232 13.696770 4.543459 6.960497 6.460785 5.681264 5.049061 2.061029 2.603967 2.092764 3.919052 2.704622 4.927600 4.008737 4.955864 11.152874 11.111745 9.182093 9.149515 12.087615 13.739579 12.619374 10.987433 12.487369 13.764001 14.522292 7.860653 7.032710 5.737725 4.567459 3.448243 0.000000 2.593568 5.293335 12.846414 8.103676 5.004308 7.473870 5.824532 15.240908 16.446651 13.924051 17.128930 17.005524 18.281919 16.794327 11.517357 18.165294 18.778424 8.819993 10.570276 11.224370 9.197377 9.935180 7.174355 3.462002 4.707936 2.160125 3.880340 1.092875 3.451658 2.194473 15.274521 15.335284 13.853545 13.966811 16.611255 18.874310 17.499838 15.764742 16.973005 18.660521 19.713425 11.021119 12.084205 8.533867 9.890636 6.760478 5.916891 0.000000 5.292528 2.606109 12.913900 6.842917 5.771579 7.329247 5.067443 15.145066 16.094353 13.678836 16.491075 16.719356 17.463775 16.072167 11.518907 17.677220 18.034966 8.715654 10.956791 10.809337 9.590561 9.413694 6.424887 3.467129 4.747566 3.898057 2.162039 3.453315 1.092712 2.198068 15.467855 15.263744 13.606357 13.393682 16.553237 17.870122 16.556221 14.981434 16.471043 18.229475 18.843594 11.697759 11.419125 9.308896 8.981042 7.068599 4.509864 4.376839 0.000000 4.561585 4.572048 13.969743 8.384501 6.183146 8.349357 6.256436 16.312563 17.398894 14.904567 17.935022 17.993768 19.001053 17.542672 12.586114 19.054538 19.539813 9.768915 11.808014 12.072840 10.405255 10.696975 7.705751 3.964768 5.469057 3.418645 3.408595 2.173415 2.173451 1.093712 16.492572 16.413962 14.829326 14.775190 17.708926 19.494214 18.129943 16.468810 17.832770 19.575534 20.410696 12.402061 12.813996 9.901369 10.436332 7.832630 5.973868 2.532543 2.536985 0.000000 C23H20F2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.2545063999997 AuxInfo=1/0/N:14,17,16,30,13,12,28,29,21,22,19,20,8,10,11,9,18,15,26,27,24,25,23,1,2,6,7,5,4,3/E:(7,8)(9,10)(11,12)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s9;s11;s11;s3;s12;s13s16;s6;s15;s15;s18s19;s18s20;s4s6s7;;s5s7s24;s1s24;s2s24;s26;s27;s28s29;s8;s8;s10;s10;s12;s13;s14;s14;s14;s16;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5536979 0.0346520 0.0336612 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= 24310 NPrTT= 125940 LenC2= 15587 LenP2D= 47725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.22D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 299 300 300 300 300 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1421.07078399963 -1421.20140142421 -0.130617424578 -1421.30167403551 -0.100272611305 -1420.66815485051 0.633519184999 -1421.55708076578 -0.888925915264 -1421.58919374201 -0.032112976231 -1421.59473765611 -0.005543914101 -1421.59550210973 -0.000764453624 -1421.59559031352 -0.000088203783 -1421.59560680656 -0.000016493041 -1421.59558849442 0.000018312132 -1421.59559712646 -0.000008632033 -1421.59559273891 0.000004387543 -1421.59559805551 -0.000005316597 -1421.59559823334 -0.000000177828 -1421.59559823848 -0.000000005140 -1421.59559823846 0.000000000023 -1421.59559823853 -0.000000000070 -1421.59559823850 0.000000000023 -1421.59559824 19 1.414770797459e+03 -8.318092071411e+03 2.983889961530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 402653184 MDV= 402415675 LenX= 402415675 LenY= 402299634 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652340 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= 520000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 1.02D+03 1.84D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 2.33D+02 2.72D+00. 150 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.27D+00 1.23D-01. 150 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 9.70D-04 3.35D-03. 115 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 2.89D-07 3.66D-05. 21 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 3.77D-11 5.66D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 8.75D-15 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 739 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 494.071 -8.927 245.467 11.446 -3.863 178.408 716.820 -20.937 566.569 19.569 -23.211 329.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7846.300S 2017-10-25T07:29:57.000+02:00 -24.31379 -24.29991 -18.78686 -18.77497 -18.74660 -14.06239 -14.03933 -10.04890 -10.04351 -10.03464 -10.03193 -9.97311 -9.95952 -9.95878 -9.95389 -9.95194 -9.94960 -9.94882 -9.91514 -9.91341 -9.90921 -9.90424 -9.90355 -9.90348 -9.90297 -9.90272 -9.90247 -9.90158 -9.90069 -9.89363 -1.14281 -1.13331 -0.99454 -0.96776 -0.96285 -0.87348 -0.86041 -0.83241 -0.78124 -0.77099 -0.74293 -0.72131 -0.72002 -0.69656 -0.68215 -0.67985 -0.65486 -0.63603 -0.61867 -0.60057 -0.59110 -0.58278 -0.57943 -0.54899 -0.53592 -0.53328 -0.52194 -0.51443 -0.50924 -0.49601 -0.48760 -0.48025 -0.46445 -0.46281 -0.45366 -0.44480 -0.43826 -0.43807 -0.41823 -0.41447 -0.41199 -0.40590 -0.40351 -0.39867 -0.39534 -0.39128 -0.38366 -0.37883 -0.37569 -0.36985 -0.36797 -0.36467 -0.36096 -0.35470 -0.35221 -0.34652 -0.34511 -0.34254 -0.33989 -0.33970 -0.32240 -0.31730 -0.30719 -0.29811 -0.29243 -0.29005 -0.27868 -0.27177 -0.25713 -0.25625 -0.24591 -0.24170 -0.22732 -0.22626 -0.22060 -0.21338 -0.17720 -0.11063 -0.07425 -0.05394 -0.03726 -0.03678 -0.03335 -0.02254 -0.00933 0.01980 0.05115 0.05784 0.06286 0.07526 0.07903 0.09080 0.09457 0.09946 0.10228 0.10408 0.11021 0.11180 0.11419 0.11665 0.12039 0.12386 0.13265 0.13991 0.14246 0.14634 0.14928 0.15215 0.15536 0.16126 0.16401 0.16836 0.17395 0.17768 0.18825 0.19125 0.19184 0.19900 0.20500 0.21047 0.21605 0.21776 0.22275 0.23003 0.23447 0.24118 0.24432 0.25009 0.25758 0.25973 0.26442 0.26685 0.27620 0.27896 0.28124 0.28936 0.28980 0.29655 0.30005 0.30311 0.30610 0.30844 0.31313 0.31822 0.32083 0.32209 0.32735 0.33148 0.33633 0.34084 0.34700 0.34988 0.35472 0.35820 0.36136 0.36346 0.36609 0.37033 0.37085 0.37379 0.37745 0.37867 0.38100 0.38635 0.39159 0.39455 0.39945 0.40066 0.40730 0.41229 0.41488 0.41805 0.42100 0.42732 0.43780 0.43927 0.44302 0.44831 0.45097 0.45453 0.46085 0.47050 0.48182 0.48690 0.48749 0.49331 0.50380 0.50858 0.51160 0.52859 0.53163 0.53566 0.54828 0.55621 0.56182 0.57064 0.57888 0.58198 0.60352 0.60744 0.61661 0.62165 0.62521 0.63562 0.64494 0.65222 0.66024 0.66407 0.67441 0.69540 0.72370 0.73254 0.73924 0.74471 0.76100 0.77320 0.78368 0.80292 0.80861 0.82395 0.83898 0.85216 0.86055 0.86574 0.88603 0.89159 0.89607 0.90489 0.91336 0.92100 0.92511 0.93156 0.93305 0.94325 0.94986 0.95090 0.95842 0.97015 0.98333 0.98896 0.99179 1.01622 1.02394 1.02928 1.03624 1.04806 1.06566 1.07625 1.07946 1.08238 1.09006 1.10395 1.10725 1.11057 1.13576 1.14030 1.15081 1.17166 1.18265 1.18512 1.19926 1.20081 1.21910 1.24121 1.24952 1.28144 1.30781 1.31712 1.34404 1.38242 1.38967 1.42521 1.44099 1.47536 1.49752 1.66381 1.70626 1.81854 1.86830 1.94292 22.20742 22.28930 22.32731 22.40206 22.47795 22.50100 22.51770 22.52379 22.54879 22.56167 22.57770 22.57974 22.59584 22.62174 22.62957 22.63157 22.66487 22.67835 22.69518 22.71918 22.72218 22.78204 22.79136 31.45035 31.51615 41.52162 41.54666 41.57248 52.94254 52.97732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.160302 -0.197180 -0.264703 -0.277494 -0.262885 -0.472072 -0.448537 -0.583899 0.357549 -0.308238 0.282612 -0.406647 -0.406088 -0.834615 0.350225 -0.245587 -0.236503 0.481603 -0.358396 -0.342562 -0.424548 -0.337876 0.231915 -0.074412 0.201669 0.262133 0.276652 -0.378525 -0.372717 -0.143508 0.233070 0.231481 0.223896 0.217080 0.235347 0.229820 0.230638 0.230001 0.236484 0.227020 0.226747 0.250810 0.250439 0.236652 0.299875 0.375746 0.369474 0.269171 0.269707 0.249474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.160302 -0.197180 -0.264703 -0.277494 -0.262885 -0.096326 -0.079063 -0.119348 0.357549 0.132738 0.282612 -0.171300 -0.176268 -0.137492 0.350225 -0.018567 -0.009756 0.481603 -0.107585 -0.092123 -0.187895 -0.038001 0.231915 -0.074412 0.201669 0.262133 0.276652 -0.109354 -0.103010 0.105967 0.00000 1.57944000e+00 3.78873031e-01 1.26868858e-01 4.94071486e+02 -8.92720554e+00 2.45466650e+02 1.14458184e+01 -3.86337764e+00 1.78407690e+02 -13.7589 -2.1425 -0.0016 -0.0006 0.0014 2.1189 8.4679 13.4156 22.5930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2063 12.2951 22.5531 25.3402 31.1716 46.3281 52.1414 64.1517 84.9029 97.9067 112.1413 127.0101 133.5561 148.0562 155.2730 167.9919 185.4599 198.0142 228.7458 232.5908 245.7078 278.7538 302.9143 311.1131 326.3271 334.5135 382.2458 391.7723 399.1151 408.0465 415.3690 434.2566 458.5673 475.9839 493.4694 502.0641 516.8976 527.5222 539.0972 553.5187 568.9306 578.2287 598.7981 629.7799 650.3429 654.5461 674.4305 721.2167 724.3475 728.3409 735.5883 743.7102 757.2107 763.1521 786.9247 803.9168 811.7849 821.2778 831.3060 840.5621 846.6537 874.7956 882.1702 882.7230 887.8021 940.4665 946.0464 950.2646 965.7732 969.5599 970.2585 979.5426 985.2518 987.4610 1001.9913 1014.2861 1039.5663 1053.1879 1053.6209 1069.1630 1106.9366 1119.2704 1124.5143 1167.1139 1173.2783 1176.0435 1178.6461 1189.9535 1191.7315 1210.1033 1217.9813 1233.0140 1233.3089 1252.9098 1274.4938 1277.3915 1291.6435 1298.9040 1311.6709 1370.5110 1375.7573 1376.1312 1381.8286 1398.7803 1426.6606 1433.0927 1436.2544 1437.4460 1458.7071 1468.4697 1469.7978 1481.1926 1486.7702 1491.8249 1504.9194 1536.8233 1569.8988 1585.8479 1588.5298 1614.7762 1617.6599 1623.8602 1628.9307 1670.7638 2956.6124 2974.0057 3012.5868 3016.2126 3049.5546 3074.6910 3083.5165 3112.5409 3118.8731 3128.3680 3137.5838 3159.1321 3159.7594 3163.5035 3169.1971 3183.9870 3191.3397 3194.1445 3252.5851 3526.4203 6.7539 5.3063 5.8741 5.6022 6.0131 6.4731 5.8050 4.3166 7.6785 6.7516 4.3204 8.8994 1.1191 6.2476 2.3667 6.4461 3.8901 7.7375 4.8887 7.0247 5.2686 7.6391 4.9390 2.9373 6.8128 6.0948 6.3919 8.8280 3.3456 5.9965 3.1214 3.9405 3.4816 5.1478 4.9325 5.4505 6.6143 2.4688 6.9605 3.9257 5.6618 5.5207 5.5522 7.1757 2.6420 3.3158 3.9577 3.6403 4.8569 3.7818 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