Gaussian 09 GINC-KIMIK2106 CBGUSER 000114384 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 351.23670959999976 0 1 AuxInfo=1/0/N:13,14,25,26,21,20,12,16,15,18,19,22,23,10,17,11,24,9,8,7,6,27,1,2,3,5,4/E:(1,2)(3,4)(10,11)(12,13)(23,24,25)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:53FFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s6;s10;s7;s7;s8;s9;s5s12;s11;s11;s15;s16s20;s18;s19;s22s23;s5;s5;s1s2s3s24;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29733.inp" -scrdir="/scratch/" chk=000114384.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114384 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R53 R54 R55 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 6 7 17 25 26 8 10 11 9 13 14 9 15 16 12 28 29 18 19 17 30 31 32 33 34 35 36 37 20 38 21 39 40 41 22 42 23 43 21 44 45 24 46 24 47 27 48 49 50 51 52 53 1.366 1.3659 1.3649 1.4624 1.4528 1.4367 1.4716 1.4717 1.5011 1.5372 1.5284 1.4918 1.5278 1.5287 1.3901 1.3886 1.3875 1.5294 1.0977 1.0965 1.3941 1.3942 1.5251 1.0955 1.0954 1.0954 1.0959 1.0956 1.0954 1.0959 1.096 1.3962 1.0849 1.3953 1.0848 1.0983 1.0981 1.3948 1.0842 1.3948 1.085 1.401 1.0865 1.0864 1.395 1.0866 1.3949 1.0869 1.4914 1.0957 1.096 1.0957 1.0939 1.0961 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 6 17 17 25 4 4 4 8 8 10 4 4 4 9 9 13 6 6 9 7 7 8 6 6 6 12 12 28 6 6 18 10 10 10 17 17 30 7 7 7 32 32 33 7 7 7 35 35 36 8 8 20 9 9 21 5 5 5 12 12 40 11 11 22 11 11 23 15 15 21 16 16 20 18 18 24 19 19 24 22 22 23 5 5 5 48 48 49 5 5 5 51 51 52 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 7 25 26 26 8 10 11 10 11 11 9 13 14 13 14 14 9 15 15 8 16 16 12 28 29 28 29 29 18 19 19 17 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 21 39 39 12 40 41 40 41 41 22 42 42 23 43 43 21 44 44 20 45 45 24 46 46 24 47 47 23 27 27 48 49 50 49 50 50 51 52 53 52 53 53 2 3 24 3 24 24 111.4463 111.4041 111.3877 109.4327 103.7853 105.4968 109.6079 111.1518 113.0791 113.0152 104.5698 108.2118 108.1571 112.5683 112.2673 110.7132 110.0139 129.3196 120.657 109.7924 129.0608 121.142 111.308 108.6299 112.2518 108.7253 110.2992 105.3857 119.9411 119.9577 120.1012 112.4874 110.4178 111.3888 106.4419 110.6245 105.1097 111.7419 110.779 111.4544 108.4235 107.5923 106.6392 111.7976 111.4341 110.6868 107.8494 108.4477 106.4112 118.7146 121.2545 120.0309 118.5811 121.1372 120.2812 112.4344 111.4441 109.8347 108.9772 107.6352 106.2587 119.9485 122.025 118.0265 119.9522 122.2092 117.8255 120.4883 119.8039 119.7075 120.4132 119.8581 119.7281 120.0082 118.9441 121.0477 120.0031 119.4888 120.5075 119.9869 120.0249 119.9882 110.556 111.999 110.4201 108.5912 106.632 108.4647 111.8892 112.1436 110.2478 108.9825 105.3225 107.959 105.1064 105.5522 113.6301 105.5589 113.5952 112.6222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 7 7 7 6 6 6 25 25 25 26 26 26 17 17 17 26 26 26 17 17 17 25 25 25 4 4 10 10 11 11 4 4 4 8 8 8 11 11 11 4 4 8 8 10 10 4 4 13 13 14 14 4 4 4 9 9 9 14 14 14 4 4 4 9 9 9 13 13 13 6 6 15 15 6 6 9 9 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 19 19 6 6 18 18 10 10 10 30 30 30 31 31 31 8 8 38 38 9 9 39 39 11 11 42 42 11 11 43 43 15 15 44 44 18 18 46 46 19 19 47 47 22 22 22 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 6 6 6 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 27 27 27 27 27 27 8 10 11 9 13 14 12 40 41 12 40 41 48 49 50 48 49 50 51 52 53 51 52 53 9 15 9 15 9 15 12 28 29 12 28 29 12 28 29 18 19 18 19 18 19 8 16 8 16 8 16 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 7 16 7 16 20 38 20 38 21 39 21 39 17 30 31 17 30 31 17 30 31 22 42 22 42 23 43 23 43 5 40 41 5 40 41 5 40 41 21 44 21 44 20 45 20 45 24 46 24 46 24 47 24 47 16 45 16 45 23 27 23 27 22 27 22 27 1 2 3 1 2 3 6.1009 -110.873 127.1571 -6.3279 -126.5241 113.4921 174.4345 -62.8714 54.6091 -63.0659 59.6282 177.1087 -176.6262 62.1266 -58.8645 59.7565 -61.4907 177.5181 67.5156 -55.3021 -175.6286 -168.8574 68.3249 -52.0016 -3.4399 177.6971 109.509 -69.354 -122.1345 59.0026 -61.1772 58.5013 174.6337 -173.0416 -53.3632 62.7692 58.5675 178.246 -65.6216 -25.2611 154.7834 90.0007 -89.9549 -142.615 37.4294 3.9957 -176.8111 121.2357 -59.5711 -113.0274 66.1658 -176.9446 -55.9315 62.6353 67.9979 -170.9891 -52.4222 -58.5764 62.4367 -178.9965 179.4367 -59.7895 58.4188 -65.7059 55.0678 173.2762 61.0352 -178.191 -59.9827 -0.3289 -179.597 178.6485 -0.6195 179.4717 -0.423 0.7137 -179.181 -178.9931 0.752 0.1199 179.865 177.5659 -63.6856 52.7067 57.9441 176.6926 -66.9151 -57.1484 61.6001 177.9925 -179.953 -0.033 0.0025 179.9225 179.9572 1.302 0.0017 -178.6534 -58.8764 177.0511 62.2175 -179.9296 55.998 -58.8356 66.4008 -57.6716 -172.5052 -0.3293 179.8373 179.5668 -0.2666 0.2644 179.9818 -179.483 0.2345 -0.0098 179.9754 -179.9329 0.0522 0.0014 -179.7208 178.7148 -1.0074 -0.1591 -179.8769 179.6744 -0.0434 0.0129 -179.9907 -179.9719 0.0244 -0.0087 179.9949 179.7106 -0.2858 -0.0045 120.096 -119.9626 179.9918 -59.9077 60.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19373 LenP2D= 59473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.66D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00117 0.00285 0.00346 0.00413 0.00423 0.00481 0.00569 0.00610 0.00696 0.00808 0.01232 0.01539 0.01690 0.01715 0.01807 0.01936 0.01994 0.02096 0.02112 0.02124 0.02126 0.02171 0.02179 0.02200 0.02204 0.02264 0.02293 0.02367 0.02500 0.03719 0.03971 0.04288 0.04693 0.04720 0.04871 0.05523 0.05561 0.05635 0.05651 0.05694 0.05953 0.06531 0.06980 0.07056 0.07267 0.07444 0.07793 0.08269 0.08369 0.08875 0.09390 0.09674 0.10379 0.11763 0.11900 0.12271 0.12790 0.12998 0.13526 0.14409 0.14932 0.15734 0.15786 0.15865 0.15892 0.15954 0.15973 0.15982 0.16000 0.16002 0.16002 0.16016 0.16024 0.16029 0.16036 0.16051 0.16084 0.16120 0.16246 0.17418 0.19035 0.19502 0.19809 0.20669 0.21161 0.21797 0.22012 0.22186 0.22599 0.22749 0.23485 0.23815 0.24199 0.24490 0.25230 0.25621 0.26769 0.27460 0.28202 0.29375 0.29617 0.29767 0.30417 0.30957 0.32117 0.32371 0.33086 0.33713 0.33877 0.34015 0.34074 0.34093 0.34115 0.34133 0.34141 0.34153 0.34157 0.34163 0.34168 0.34201 0.34214 0.34339 0.34400 0.34558 0.34814 0.35034 0.35195 0.35231 0.35299 0.35402 0.35472 0.35544 0.35607 0.35818 0.35888 0.36506 0.39059 0.39906 0.41623 0.42342 0.42733 0.43001 0.43549 0.44498 0.45861 0.46216 0.46628 0.46986 0.47076 0.48061 0.49110 0.50138 RFO step: Lambda=-3.83421382D-08. 1 2 0.00085526 0.00000035 0.00000016 0.00000002 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 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.67585 2.70109 2.68121 2.82670 2.85027 2.80660 2.79145 2.79225 2.89739 2.94237 2.90859 2.87703 2.91403 2.92043 2.66699 2.66174 2.66205 2.91342 2.08798 2.09600 2.67573 2.68329 2.91860 2.09305 2.08892 2.08917 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0.00008 -0.00007 -0.00010 -0.00019 -0.00022 0.00051 0.00068 0.00053 0.00055 0.00072 0.00056 2.67593 2.70085 2.68131 2.82673 2.85033 2.80665 2.79146 2.79226 2.89732 2.94245 2.90857 2.87705 2.91397 2.92045 2.66699 2.66174 2.66205 2.91342 2.08798 2.09599 2.67571 2.68329 2.91862 2.09305 2.08892 2.08916 2.08673 2.08499 2.08969 2.08479 2.08698 2.67432 2.06999 2.67463 2.07155 2.12041 2.09451 2.66254 2.06438 2.66001 2.06910 2.67628 2.07026 2.07040 2.67152 2.06837 2.67335 2.06836 2.83145 2.08837 2.11749 2.08780 2.08417 2.11779 2.08821 1.94562 1.95341 1.97301 1.94854 1.80355 1.89185 1.89254 1.93900 1.96221 1.96569 1.80068 1.86982 1.89276 1.97600 1.96828 1.94593 1.92284 2.25451 2.10544 1.93511 2.24136 2.10671 1.98563 1.88794 1.91041 1.89596 1.92385 1.85509 2.10756 2.10624 2.06910 1.95655 1.93084 1.89909 1.88705 1.93007 1.85784 1.93082 1.91760 1.93239 1.89008 1.89255 1.89950 1.93056 1.93273 1.91772 1.89388 1.89285 1.89520 2.07565 2.11367 2.09379 2.07602 2.10862 2.09854 1.97989 1.94104 1.87129 1.90084 1.90305 1.86367 2.11053 2.06494 2.10758 2.11162 2.09964 2.07187 2.10248 2.09056 2.09014 2.10007 2.09281 2.09030 2.09154 2.09879 2.09282 2.08949 2.09908 2.09459 2.09403 2.09888 2.08940 1.91488 1.97974 1.91532 1.88150 1.88560 1.88421 1.92654 1.97176 1.90960 1.88623 1.88243 1.88474 1.84036 1.86109 1.97317 1.83649 1.97163 1.96977 0.17631 -1.88227 2.26182 -0.15996 -2.24951 1.93116 2.89246 -1.24092 0.79049 -1.17235 0.97745 3.00886 -3.06244 1.11564 -0.99325 0.98925 -1.11585 3.05845 1.04411 -1.06999 3.11299 -3.01813 1.15095 -0.94925 -0.12437 3.04764 1.90097 -1.21019 -2.16127 1.01075 -1.05059 1.05765 3.07189 -3.02075 -0.91251 1.10172 1.04339 -3.13156 -1.11732 -0.24367 2.92399 1.73929 -1.37624 -2.33725 0.83042 0.07701 -3.06759 2.09184 -1.05275 -1.96135 1.17724 -3.09976 -1.01382 1.08483 1.21016 -2.98708 -0.88843 -1.03143 1.05452 -3.13002 -3.13142 -1.03110 1.06248 -1.14849 0.95183 3.04541 1.09721 -3.08566 -0.99208 0.02986 -3.10900 -3.13915 0.00518 3.10516 -0.04960 -0.00324 3.12519 3.14144 0.00369 -0.00341 -3.14117 2.93592 -1.23949 0.79562 0.83218 2.93996 -1.30812 -1.19386 0.91392 2.94903 -3.11072 0.04760 0.00535 -3.11952 3.10748 -0.04565 -0.00861 3.12145 -1.02607 3.08538 1.05783 3.12420 0.95246 -1.07509 1.09657 -1.07517 -3.10272 -0.00033 3.13687 -3.12891 0.00829 -0.00016 -3.13788 3.13761 -0.00011 0.00398 3.13656 3.12844 -0.02217 0.00249 -3.13135 -3.12775 0.02159 0.00203 3.13976 -3.13517 0.00255 -0.01023 -3.10673 3.14035 0.04384 0.00701 3.10377 3.14088 -0.04555 -0.47795 1.61032 -2.59211 2.70861 -1.48630 0.59445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000008 0.003207 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.758692e-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 R53 R54 R55 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 6 7 17 25 26 8 10 11 9 13 14 9 15 16 12 28 29 18 19 17 30 31 32 33 34 35 36 37 20 38 21 39 40 41 22 42 23 43 21 44 45 24 46 24 47 27 48 49 50 51 52 53 1.416 1.4294 1.4188 1.4958 1.5083 1.4852 1.4772 1.4776 1.5332 1.557 1.5392 1.5225 1.542 1.5454 1.4113 1.4085 1.4087 1.5417 1.1049 1.1092 1.4159 1.4199 1.5445 1.1076 1.1054 1.1055 1.1042 1.1033 1.1058 1.1032 1.1044 1.4152 1.0954 1.4154 1.0962 1.1221 1.1084 1.4089 1.0924 1.4076 1.0949 1.4162 1.0955 1.0956 1.4137 1.0945 1.4147 1.0945 1.4983 1.1051 1.1205 1.1048 1.1029 1.1207 1.105 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 6 17 17 25 4 4 4 8 8 10 4 4 4 9 9 13 6 6 9 7 7 8 6 6 6 12 12 28 6 6 18 10 10 10 17 17 30 7 7 7 32 32 33 7 7 7 35 35 36 8 8 20 9 9 21 5 5 5 12 12 40 11 11 22 11 11 23 15 15 21 16 16 20 18 18 24 19 19 24 22 22 23 5 5 5 48 48 49 5 5 5 51 51 52 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 7 25 26 26 8 10 11 10 11 11 9 13 14 13 14 14 9 15 15 8 16 16 12 28 29 28 29 29 18 19 19 17 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 21 39 39 12 40 41 40 41 41 22 42 42 23 43 43 21 44 44 20 45 45 24 46 46 24 47 47 23 27 27 48 49 50 49 50 50 51 52 53 52 53 53 2 3 24 3 24 24 111.4835 111.9221 113.0448 111.649 103.3337 108.3838 108.4367 111.1006 112.4232 112.634 103.1724 107.1414 108.4386 113.2091 112.7817 111.4932 110.1726 129.1701 120.6348 110.8739 128.4227 120.7032 113.7673 108.1645 109.4646 108.6316 110.2319 106.2857 120.7518 120.6818 118.5501 112.1059 110.6271 108.8116 108.1212 110.582 106.4435 110.6257 109.8705 110.7205 108.2934 108.4335 108.8345 110.6149 110.7337 109.8738 108.5142 108.4544 108.5868 118.9254 121.1028 119.9676 118.9473 120.817 120.2353 113.4395 111.213 107.2201 108.9092 109.0379 106.7783 120.9244 118.3132 120.7552 120.9879 120.2989 118.71 120.4622 119.782 119.7553 120.3265 119.9079 119.7653 119.8367 120.2515 119.9098 119.7169 120.2717 120.0099 119.9805 120.2467 119.7227 109.7137 113.4312 109.7405 107.802 108.0366 107.9565 110.382 112.9737 109.4131 108.0712 107.855 107.989 105.4406 106.6305 113.0515 105.2274 112.9624 112.8671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 7 7 7 6 6 6 25 25 25 26 26 26 17 17 17 26 26 26 17 17 17 25 25 25 4 4 10 10 11 11 4 4 4 8 8 8 11 11 11 4 4 8 8 10 10 4 4 13 13 14 14 4 4 4 9 9 9 14 14 14 4 4 4 9 9 9 13 13 13 6 6 15 15 6 6 9 9 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 19 19 6 6 18 18 10 10 10 30 30 30 31 31 31 8 8 38 38 9 9 39 39 11 11 42 42 11 11 43 43 15 15 44 44 18 18 46 46 19 19 47 47 22 22 22 23 23 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 6 6 6 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 27 27 27 27 27 8 10 11 9 13 14 12 40 41 12 40 41 48 49 50 48 49 50 51 52 53 51 52 53 9 15 9 15 9 15 12 28 29 12 28 29 12 28 29 18 19 18 19 18 19 8 16 8 16 8 16 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 7 16 7 16 20 38 20 38 21 39 21 39 17 30 31 17 30 31 17 30 31 22 42 22 42 23 43 23 43 5 40 41 5 40 41 5 40 41 21 44 21 44 20 45 20 45 24 46 24 46 24 47 24 47 16 45 16 45 23 27 23 27 22 27 22 27 1 2 3 1 2 10.0582 -107.8882 129.5457 -9.1168 -128.8352 110.7004 165.7292 -71.0979 45.2921 -67.1598 56.0132 172.4031 -175.4695 63.9172 -56.9134 56.6713 -63.942 175.2274 59.829 -61.2977 178.3669 -172.9161 65.9572 -54.3782 -7.1048 174.6398 108.927 -69.3284 -123.8102 57.9344 -60.2275 60.5617 175.9646 -173.1033 -52.3141 63.0888 59.7491 -179.4618 -64.0588 -13.9486 167.5425 99.6636 -78.8452 -133.8947 47.5965 4.3776 -175.7881 119.8263 -60.3395 -112.4055 67.4287 -177.602 -58.0876 62.1593 69.3361 -171.1495 -50.9027 -59.1006 60.4138 -179.3394 -179.4255 -59.084 60.8651 -65.812 54.5295 174.4786 62.8523 -176.8062 -56.8571 1.7195 -178.1295 -179.8524 0.2986 177.9093 -2.8435 -0.1874 179.0598 179.9837 0.2014 -0.1964 -179.9787 168.2025 -71.0276 45.5721 47.6755 168.4454 -74.9549 -68.4065 52.3635 168.9631 -178.2253 2.7375 0.3148 -178.7224 178.0403 -2.62 -0.5008 178.8389 -58.7998 176.7705 60.603 178.9915 54.5618 -61.6056 62.8212 -61.6085 -177.776 -0.0185 179.7312 -179.2744 0.4753 -0.0096 -179.7893 179.774 -0.0057 0.2252 179.7082 179.2389 -1.2781 0.1444 -179.419 -179.2056 1.231 0.1171 179.8971 -179.6327 0.1473 -0.589 -178.008 179.9262 2.5072 0.4057 177.8383 179.9702 -2.5972 -27.4139 92.2256 -148.547 155.1604 -85.2001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 351.23670959999976 AuxInfo=1/0/N:13,14,25,26,21,20,12,16,15,18,19,22,23,10,17,11,24,9,8,7,6,27,1,2,3,5,4/E:(1,2)(3,4)(10,11)(12,13)(23,24,25)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:53FFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s6;s10;s7;s7;s8;s9;s5s12;s11;s11;s15;s16s20;s18;s19;s22s23;s5;s5;s1s2s3s24;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2219333 0.1164250 0.0916710 -10.14344 -9.96563 -9.96262 -9.93486 -9.92557 -9.92436 -9.92101 -9.91755 -9.91370 -9.91195 -9.91121 -9.91024 -9.91015 -9.90951 -9.90907 -9.90606 -9.90275 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0.03093 -0.02536 -0.10419 -0.16018 0.04117 0.04125 -0.08978 0.04995 0.04433 0.16111 -0.02562 -0.03389 0.10442 0.02262 -0.20406 -0.26092 0.13625 0.03572 -0.16945 -0.01491 -0.00840 0.03010 0.09691 -0.02581 0.03690 0.27234 -0.00710 -0.28651 0.02436 -0.14623 0.26874 0.33125 0.27863 0.39969 0.01938 0.28348 -0.28074 0.37095 0.36074 0.41623 -0.05309 -0.27676 -0.32124 0.13489 -0.09168 0.05542 -0.09015 -0.25457 0.32287 0.23754 -0.40151 0.06193 -0.24350 -0.22458 -0.21889 0.29511 0.07837 0.01547 -0.02850 -0.02589 0.02603 0.06011 0.07084 -0.00435 -0.00399 -0.03011 0.00364 0.00257 -0.00232 -0.00004 -0.00653 0.01355 -0.00471 0.00100 -0.00382 0.00811 0.00395 -0.00319 -0.00106 -0.00178 0.00192 -0.00185 -0.00144 -0.00195 -0.00158 -0.00095 -0.00080 0.00149 -0.00045 0.00896 -0.00230 -0.00016 0.00002 -0.00011 -0.00001 -0.00001 0.00000 -0.00011 -0.00031 0.00009 0.00014 -0.00006 0.00004 0.00066 0.00003 0.00008 0.00013 0.00007 0.00003 0.00011 0.00019 -0.00002 0.00006 0.00008 0.00056 -0.00058 0.00322 0.00010 0.00007 0.00042 -0.00052 -0.00011 0.00033 -0.00059 0.00028 -0.00043 -0.00228 -0.00177 0.00000 0.00154 0.00121 0.00127 0.00272 0.00059 -0.00334 0.00450 -0.00075 0.00235 -0.01127 0.00789 -0.00722 0.01054 0.02114 0.00318 -0.00030 0.00437 -0.00480 0.01106 -0.01730 0.00043 0.00086 -0.01451 0.02803 -0.01701 -0.00441 0.03569 -0.01693 -0.01477 0.01273 0.01679 -0.00983 0.00017 0.01090 0.00288 0.02110 0.04546 0.01222 0.03161 -0.00416 -0.00911 0.01975 -0.03433 -0.02802 -0.00853 0.00084 0.07609 0.00844 0.03445 -0.07927 0.07445 0.12499 -0.00794 0.04914 0.00227 -0.02595 -0.03321 -0.00543 -0.00433 0.00240 0.00257 0.00135 -0.00407 0.01483 0.05846 -0.00501 -0.01037 -0.00632 -0.00084 0.03358 -0.11099 -0.08232 0.05486 0.28746 -0.41974 0.00064 0.12030 -0.25448 0.17483 -0.14125 0.25726 0.06799 -0.13930 -0.12873 -0.18074 -0.13706 0.13777 0.07749 0.05142 -0.44239 0.64986 -0.69635 0.49967 -0.29159 -0.00660 -0.27082 -0.27551 -0.65469 0.07214 0.19274 -0.43491 -0.15074 0.02045 0.34279 -0.48789 0.50657 -0.74678 0.10868 -0.21190 0.05916 0.22328 -0.50795 0.06502 0.20983 -0.36806 -0.15188 -0.04964 0.04440 0.03190 -0.13754 -0.31828 0.10518 0.21902 0.55209 0.54224 0.11140 -0.30886 0.14892 0.09261 -0.21076 -0.42010 -0.31757 0.29759 0.25347 0.06295 0.36299 -0.17417 0.09199 0.04079 0.38917 0.46871 -0.08199 0.42294 -0.11385 -0.04200 -0.45088 -0.54814 0.31289 -0.07439 0.35984 -0.27422 0.27868 0.07639 0.24898 0.01888 0.24030 0.23478 -0.39657 -0.19926 -0.72473 1.00871 -0.50190 0.46496 -0.06252 -0.19039 0.72841 -0.06404 0.25312 0.01089 0.04263 -0.36738 0.12140 -0.02791 0.34391 -0.32281 0.24187 0.38261 -0.17492 0.26432 -0.10853 0.06183 -0.01252 -0.01468 0.48534 -0.27318 -0.29073 -0.12469 -0.11760 -0.24962 0.17041 -0.01284 -0.06284 0.19138 -0.12939 0.18235 -0.18383 0.57448 -0.21951 0.39618 -0.13706 -0.07341 -0.03800 0.22321 0.50551 0.28850 -0.86314 -0.40267 0.81802 0.70295 -0.56105 0.01507 0.18918 0.01315 -0.23401 -0.14550 -0.19494 0.47216 0.01906 -0.34674 -0.20950 0.20609 0.17990 0.41842 -0.79859 -0.47569 -0.41345 -0.55819 -0.19099 -0.78030 0.71638 -0.77521 -0.71554 -0.90682 -0.13277 0.28780 0.81468 -0.10681 0.13569 -0.17288 0.32170 0.46040 -0.17275 -0.64078 0.74859 -0.16152 0.54364 0.17355 0.58397 -0.45849 0.20599 -0.17116 0.03703 -0.17379 -0.12331 0.13851 -0.17652 0.00707 0.01407 0.07707 -0.02827 -0.01880 0.00925 0.00427 0.02689 -0.05229 0.02172 -0.00409 0.02159 -0.05951 -0.07640 0.08574 0.01511 0.02420 -0.02882 0.01098 0.02075 0.01962 0.01517 0.01413 0.00150 -0.01257 0.00712 0.02618 0.01360 0.00060 0.00037 0.00167 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 4.8761 -0.6804 -0.3978 4.9394 -181.0231 -148.9456 -150.5839 -0.0979 4.2493 -3.8683 -20.8389 11.2386 9.6003 -0.0979 4.2493 -3.8683 102.4905 -43.7582 -24.4552 28.7167 -24.6792 17.0081 -28.8548 -23.7958 -13.6037 7.2178 -9573.1165 -4655.8563 -1584.7759 -4.3873 27.5093 -170.5043 79.2660 -41.5501 56.0103 -2139.0936 -1723.8688 -1010.8421 -32.6257 -28.8157 -66.8719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.23670959999976 AuxInfo=1/0/N:13,14,25,26,21,20,12,16,15,18,19,22,23,10,17,11,24,9,8,7,6,27,1,2,3,5,4/E:(1,2)(3,4)(10,11)(12,13)(23,24,25)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:53FFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s6;s10;s7;s7;s8;s9;s5s12;s11;s11;s15;s16s20;s18;s19;s22s23;s5;s5;s1s2s3s24;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2242108 0.1099463 0.0890237 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= 301 303 304 305 306 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19256 LenP2D= 58874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.32D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 303 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1281.32752839759 -1281.51548783489 -0.187959437298 -1281.80908374412 -0.293595909233 -1281.82186459135 -0.012780847224 -1281.83231915986 -0.010454568515 -1281.83398268708 -0.001663527220 -1281.83406753851 -0.000084851428 -1281.83407848220 -0.000010943695 -1281.83422081538 -0.000142333181 -1281.83422121586 -0.000000400480 -1281.83422128663 -0.000000070764 -1281.83422157383 -0.000000287201 -1281.83422159305 -0.000000019226 -1281.83422159390 -0.000000000845 -1281.83422159391 -0.000000000006 -1281.83422159396 -0.000000000051 -1281.83422159 16 1.277352934849e+03 -8.153503558331e+03 3.016551530558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 2818572288 MDV= 1466056067 LenX= 1466056067 LenY= 1465951942 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91841548e+00 -2.67676376e-01 -1.56519556e-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 51 52 53 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012610503 -0.018196670 0.036975987 -0.008701565 0.046454720 -0.004235013 -0.017564874 -0.022133313 -0.039257988 -0.012485144 0.011606511 0.013415303 0.027152444 -0.001294088 -0.000504067 -0.001554053 0.010722096 -0.008184661 0.012458051 -0.010448636 0.016541402 -0.004951872 0.000457733 -0.003599252 0.001325590 -0.000495677 0.002338634 0.001950395 0.006350593 0.003416569 0.024206472 -0.002613839 0.002423866 -0.005637467 0.006144808 -0.001683446 -0.004743474 -0.002532497 0.006312994 0.008219807 0.004453610 0.000902896 -0.005896128 0.004999108 -0.007792084 0.006297861 -0.005889604 0.005562751 -0.017633363 -0.007372558 -0.005324509 -0.006105851 -0.004794392 0.007206999 -0.008253232 0.001941065 -0.009754499 -0.000079050 -0.005236237 -0.009598112 0.003068963 -0.009829598 -0.005736819 -0.001698532 -0.004628711 0.008945466 -0.002980005 0.004810879 -0.011001843 -0.007620494 -0.000096835 0.005424718 0.002263080 -0.008501402 -0.006927053 0.008380263 -0.009997055 -0.003040225 0.027038334 -0.004659554 0.003977660 0.003887121 -0.001957560 0.000005708 -0.003499954 0.000161220 -0.006881070 -0.008187543 0.000025381 -0.000910585 0.002456850 -0.004452287 0.004342460 0.004435392 -0.004379775 0.000968300 0.002501848 0.004206155 0.004333150 -0.005014874 -0.002569980 -0.003345294 0.003272657 -0.005506814 0.001266683 0.000767983 0.001490521 -0.006113339 -0.001397842 0.001541234 0.006280697 -0.004920938 0.003735266 -0.004486864 0.004164753 -0.003920870 0.005118086 -0.005375026 0.013103937 0.008543713 0.001132773 0.001913085 -0.007674874 0.007436921 0.000057383 0.002235887 0.005646608 0.002521899 -0.002755109 -0.000988990 -0.002353696 -0.005644229 0.002154014 -0.005657010 -0.001957822 -0.004837869 -0.001016745 0.002905153 -0.003651448 0.002553953 -0.004005990 0.005683955 -0.001208390 0.001817740 -0.001575939 0.013933989 0.005367458 -0.003886245 0.000404098 -0.005279629 -0.005569075 -0.004105760 0.001784475 -0.004397617 0.010501593 0.009520030 0.005916835 0.001758716 -0.002240405 0.046454720 0.009267832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1281.85758051689 -1281.85777954737 -0.000199030480 -1281.85777974252 -0.000000195147 -1281.85800378085 -0.000224038333 -1281.85800100338 0.000002777478 -1281.85800497569 -0.000003972315 -1281.85800491605 0.000000059640 -1281.85800499228 -0.000000076232 -1281.85800499294 -0.000000000660 -1281.85800499316 -0.000000000220 -1281.85800499320 -0.000000000041 -1281.85800499 11 1.275504678322e+03 -8.069299017663e+03 2.975721354146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 2818572288 MDV= 1466056067 LenX= 1466056067 LenY= 1465951942 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= 52003 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -24.298992 -24.297842 -24.290724 -18.761981 -13.987231 -10.145715 -9.973930 -9.970168 -9.942261 -9.932566 -9.929892 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0.084274 0.090554 0.094207 0.097813 0.100521 0.104771 0.110491 0.112919 0.116134 0.124523 0.128067 0.128484 0.130232 0.138181 0.139791 0.144650 0.150337 0.153905 0.160712 0.162625 0.164610 0.168925 0.173248 0.176610 0.178866 0.182117 0.184734 0.190413 0.193099 0.194361 0.195712 0.198627 0.205529 0.208360 0.212960 0.222545 0.227679 0.231081 0.236268 0.237690 0.248718 0.253901 0.254996 0.259923 0.264708 0.267334 0.271938 0.276312 0.281442 0.281658 0.290319 0.296150 0.301371 0.304405 0.317625 0.319523 0.323142 0.327718 0.332505 0.337429 0.343697 0.346357 0.354276 0.356583 0.362089 0.365947 0.371007 0.372181 0.372644 0.376300 0.379468 0.384661 0.386802 0.391291 0.400026 0.400743 0.407186 0.412297 0.415258 0.419943 0.427238 0.431157 0.436844 0.442054 0.450249 0.456198 0.460424 0.468170 0.471696 0.478526 0.490949 0.498920 0.511322 0.517070 0.518219 0.527846 0.543027 0.550115 0.558094 0.578212 0.593946 0.604678 0.611117 0.619288 0.622893 0.644272 0.656617 0.664243 0.672565 0.682518 0.692821 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15.960157 15.953365 15.953832 15.954196 15.954311 15.953814 15.951686 15.951582 15.954362 15.954329 15.958728 15.953665 15.955858 15.956117 15.957799 15.957637 15.956024 15.955508 15.955532 15.956901 3.299887 3.872384 3.883995 2.289969 1.742434 1.544157 1.575439 1.546190 1.721800 1.629106 1.634162 1.551775 1.598917 1.790085 1.430055 1.593283 1.717060 1.784884 1.512364 1.540084 1.837840 1.503206 1.632940 1.457118 1.612288 2.534843 2.507360 1.376200 1.310216 1.426015 1.216957 1.170181 1.415947 1.377611 1.330503 1.197855 1.196426 1.146966 1.329690 1.202304 1.272274 2.870032 3.082416 1.262693 1.413690 1.354651 2.448748 1.408176 2.889533 1.580776 1.316134 1.203759 2.574806 1.885717 2.292762 1.348125 1.643661 1.362190 1.157246 1.424322 1.266971 1.386843 1.563247 1.454941 1.349351 1.303866 1.919937 1.219971 1.349752 1.203247 1.378690 2.171277 1.655284 1.719473 1.391410 1.427566 1.517466 3.072204 2.387956 3.529356 2.493997 1.391341 1.171304 1.193271 1.543711 1.560479 1.356495 1.270207 1.483929 1.265233 1.236544 2.190921 1.199871 1.141501 1.213806 1.218260 1.378775 1.202313 1.040358 1.174204 1.161268 1.350088 1.328722 1.407753 1.281327 1.448065 1.421669 1.339098 1.421700 1.115027 1.145943 1.247528 1.309928 1.186386 1.205679 1.321534 1.468150 1.535095 1.337091 1.467900 1.404759 1.561404 1.496364 1.257576 1.414479 1.366898 1.480072 1.385148 1.590641 1.404975 1.537041 1.487591 1.430153 1.456399 1.956595 1.539222 1.301491 1.710828 1.887629 1.447329 1.645399 1.662101 1.747843 1.899833 1.875949 1.841370 1.700912 1.439550 1.938991 2.005196 1.971135 2.099877 1.869571 1.797713 2.215624 2.011339 1.668796 1.965114 2.249970 2.210873 1.930198 2.074939 2.206479 1.815601 2.101947 1.989399 1.791649 1.867973 1.873234 2.050239 2.021147 2.138327 1.713280 1.927453 2.129596 1.908842 1.872484 1.901196 2.096236 2.090966 2.240411 1.937521 1.988346 1.885636 2.246781 2.419254 2.717205 3.342909 2.533142 2.159191 2.441822 2.210341 2.262163 2.224095 2.180583 2.162306 2.260866 2.392196 2.405807 2.658721 2.710947 2.864577 2.622023 2.831302 2.768296 2.619576 2.762509 2.756097 3.196441 2.814239 2.729470 2.803162 2.939702 2.851957 2.967637 2.983464 3.099947 3.046582 2.935310 3.151744 2.858503 2.979175 2.825796 3.022732 2.915665 2.998191 2.860386 2.809198 2.967299 2.862105 2.757636 3.007569 2.758087 2.914103 3.108867 2.832625 2.697569 3.047710 2.982742 2.763313 2.796691 2.866941 2.711115 2.769205 2.940219 2.962281 2.692919 3.025217 2.762134 2.657055 2.800988 2.869141 2.772895 2.990665 3.073020 2.912926 3.162905 2.870370 3.264962 2.907645 3.353837 3.298441 3.146180 3.221859 6.323480 6.341248 5.527965 6.445763 57.405506 57.405981 57.397554 57.403740 57.400541 57.410972 57.408571 57.405317 57.403448 57.401554 57.397273 57.397637 57.393028 57.392258 57.402248 57.397885 57.388443 57.395900 57.397532 57.397198 57.386201 57.394297 80.072925 105.839428 135.441260 135.438437 135.432513 1.275504678322D+03 PT41731.500S 2017-08-29T09:16:59.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13096 0.86127 1.02818 0.89982 1.35532 1.37103 1.21165 0.45461 0.47258 0.36731 1.13098 0.86128 1.02811 0.90401 1.38705 1.14208 1.40620 0.47212 0.32005 0.49752 1.13098 0.86128 1.02811 0.90382 1.35321 1.34654 1.23601 0.45012 0.45628 0.38264 1.13232 0.85933 0.93284 0.96046 1.21553 1.14845 1.07193 0.37033 0.35014 0.28843 1.15937 0.83092 0.83515 0.72116 0.92865 1.12514 0.97384 0.06452 0.30410 0.11484 1.17437 0.81358 0.73363 0.62290 0.88651 0.92761 0.73778 0.01315 -0.02207 0.01188 1.17440 0.81379 0.74695 0.47278 0.84954 0.77718 0.91683 0.00515 0.06592 -0.00530 1.17430 0.81360 0.75358 0.41069 0.82692 0.87818 0.92613 0.10998 -0.08137 -0.06461 1.17430 0.81364 0.75594 0.41621 0.83092 0.90706 0.89736 0.08106 -0.03166 -0.10015 1.17426 0.81404 0.72555 0.64237 0.92325 0.85697 0.90040 0.22679 0.04125 0.16533 1.17437 0.81372 0.75612 0.42983 0.91087 0.79169 0.90033 -0.15883 0.09730 -0.17336 1.17421 0.81412 0.72076 0.64635 0.91426 0.85736 0.91969 0.18849 0.03684 0.18065 1.17422 0.81419 0.72807 0.69270 0.92108 0.91578 0.89252 0.21708 0.19858 0.18341 1.17422 0.81419 0.72825 0.68876 0.87153 0.92330 0.93346 0.13226 0.21226 0.24701 1.17431 0.81394 0.75130 0.53461 0.82722 0.89976 0.91917 0.21581 0.12109 0.14083 1.17431 0.81396 0.75067 0.53424 0.82930 0.89969 0.91920 0.23347 0.13366 0.14984 1.17428 0.81412 0.73207 0.61125 0.80485 0.91438 0.94021 0.02713 0.16338 0.23448 1.17433 0.81389 0.75204 0.55159 0.92781 0.79727 0.91432 0.04110 0.22585 0.18114 1.17431 0.81394 0.74913 0.54996 0.93124 0.80567 0.91133 0.04132 0.22945 0.21207 1.17437 0.81409 0.75460 0.52176 0.81094 0.88826 0.92518 0.15703 0.05179 0.15205 1.17438 0.81410 0.75508 0.52427 0.81398 0.90681 0.90338 0.18067 0.16827 0.00256 1.17435 0.81396 0.75055 0.57557 0.94090 0.78808 0.90365 0.08253 0.20568 0.16186 1.17434 0.81396 0.75116 0.55244 0.93650 0.79674 0.90202 0.09333 0.21151 0.12735 1.17423 0.81402 0.75463 0.38839 0.87067 0.86167 0.92639 -0.08242 0.13344 -0.11217 1.17427 0.81428 0.73682 0.67066 0.91858 0.85587 0.91900 0.19992 0.14089 0.19178 1.17424 0.81429 0.73297 0.69571 0.93213 0.95064 0.81698 0.21293 0.22896 0.10615 1.17470 0.81372 0.82089 0.27375 0.93798 0.71233 0.70603 0.11721 0.09047 0.10405 0.51360 0.22841 0.51989 0.28122 0.52001 0.25005 0.51700 0.22144 0.51348 0.27680 0.51249 0.25036 0.51476 0.25865 0.51375 0.27753 0.51390 0.24995 0.51293 0.25658 0.52098 0.23097 0.52077 0.22897 0.52187 0.28020 0.52112 0.26571 0.51675 0.21268 0.52097 0.22613 0.51980 0.24672 0.52000 0.24666 0.51623 0.21825 0.51760 0.22431 0.51713 0.25660 0.51801 0.28993 0.51740 0.25554 0.51921 0.22277 0.51748 0.28523 0.51687 0.26184 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 51 52 53 F F F O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.152738 -0.149396 -0.148983 -0.329757 -0.057687 0.100650 0.182747 0.252596 0.255322 -0.470207 0.457961 -0.452736 -0.737621 -0.725255 -0.398032 -0.438360 -0.416162 -0.379326 -0.418401 -0.250069 -0.243494 -0.397127 -0.359349 0.271142 -0.622073 -0.665001 0.248872 0.257987 0.198896 0.229941 0.261559 0.209725 0.237151 0.226581 0.208724 0.236140 0.230494 0.248046 0.250257 0.197925 0.213173 0.270576 0.252895 0.233476 0.233340 0.265521 0.258094 0.226267 0.192057 0.227054 0.258022 0.197295 0.221287 0.00000 -10.14571 -9.97393 -9.97017 -9.94226 -9.93257 -9.92989 -9.92789 -9.92338 -9.92212 -9.91949 -9.91695 -9.91680 -9.91617 -9.91589 -9.91573 -9.91531 -9.90885 -9.90632 -9.89383 -9.89247 -9.89086 -9.88747 -1.17969 -1.10686 -1.09808 -0.93782 -0.83223 -0.80514 -0.78898 -0.75297 -0.71996 -0.70862 -0.69476 -0.69396 -0.67784 -0.65161 -0.63360 -0.62992 -0.62605 -0.59085 -0.57294 -0.57104 -0.56056 -0.55085 -0.52774 -0.51372 -0.50912 -0.50604 -0.50522 -0.49977 -0.46509 -0.44203 -0.43404 -0.42781 -0.42202 -0.41939 -0.41439 -0.40941 -0.40559 -0.39789 -0.39374 -0.39288 -0.39133 -0.38240 -0.38112 -0.37869 -0.37466 -0.36404 -0.35788 -0.35213 -0.35064 -0.34885 -0.34756 -0.34093 -0.33634 -0.33583 -0.33512 -0.33105 -0.32748 -0.32215 -0.32062 -0.31598 -0.31514 -0.31376 -0.30013 -0.29496 -0.28994 -0.28646 -0.26835 -0.24538 -0.24356 -0.23311 -0.22816 -0.20717 -0.15908 -0.07293 -0.05665 -0.04736 -0.04150 0.03676 0.04262 0.04757 0.05368 0.06382 0.07358 0.07852 0.08427 0.09055 0.09421 0.09781 0.10052 0.10477 0.11049 0.11292 0.11613 0.12452 0.12807 0.12848 0.13023 0.13818 0.13979 0.14465 0.15034 0.15391 0.16071 0.16263 0.16461 0.16893 0.17325 0.17661 0.17887 0.18212 0.18473 0.19041 0.19310 0.19436 0.19571 0.19863 0.20553 0.20836 0.21296 0.22254 0.22768 0.23108 0.23627 0.23769 0.24872 0.25390 0.25500 0.25992 0.26471 0.26733 0.27194 0.27631 0.28144 0.28166 0.29032 0.29615 0.30137 0.30440 0.31763 0.31952 0.32314 0.32772 0.33250 0.33743 0.34370 0.34636 0.35428 0.35658 0.36209 0.36595 0.37101 0.37218 0.37264 0.37630 0.37947 0.38466 0.38680 0.39129 0.40003 0.40074 0.40719 0.41230 0.41526 0.41994 0.42724 0.43116 0.43684 0.44205 0.45025 0.45620 0.46042 0.46817 0.47170 0.47853 0.49095 0.49892 0.51132 0.51707 0.51822 0.52785 0.54303 0.55012 0.55809 0.57821 0.59395 0.60468 0.61112 0.61929 0.62289 0.64427 0.65662 0.66424 0.67256 0.68252 0.69282 0.69881 0.70860 0.72933 0.73651 0.75710 0.76949 0.78235 0.79003 0.79807 0.80903 0.82193 0.83531 0.87263 0.87383 0.89523 0.90666 0.91216 0.92157 0.93117 0.93402 0.93596 0.94708 0.95060 0.95949 0.96157 0.96516 0.98506 0.98698 1.01266 1.01632 1.02397 1.03798 1.04223 1.05011 1.05977 1.06554 1.07619 1.07910 1.09107 1.09633 1.10815 1.11091 1.12892 1.13350 1.13823 1.14384 1.14973 1.15732 1.16318 1.17250 1.19231 1.20026 1.21892 1.23734 1.25125 1.26319 1.27328 1.28733 1.31786 1.32369 1.33769 1.35879 1.36102 1.38783 1.41423 1.46581 1.49337 1.50657 1.55760 1.80391 1.85083 1.87460 2.18284 22.25850 22.35513 22.42779 22.51247 22.52515 22.55951 22.56505 22.57979 22.58348 22.59512 22.59831 22.63355 22.64335 22.64684 22.67396 22.68613 22.69305 22.72080 22.72139 22.73089 22.77569 22.81462 31.52515 41.62487 52.91592 52.93629 53.06523 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13102 0.86124 1.03025 0.91182 1.35664 1.29687 1.25716 0.46307 0.44050 0.41874 1.13104 0.86124 1.03100 0.91327 1.38468 1.13210 1.38751 0.48186 0.35096 0.49584 1.13103 0.86124 1.03000 0.91323 1.35577 1.39053 1.16347 0.46300 0.49424 0.36701 1.13242 0.85927 0.93870 0.96687 1.19092 1.15251 1.05234 0.37754 0.37678 0.30436 1.15940 0.83095 0.83274 0.73049 0.90311 1.16355 0.94004 0.08098 0.36341 0.09115 1.17446 0.81361 0.73065 0.66250 0.87464 0.91100 0.72749 0.00793 -0.00526 0.02810 1.17452 0.81379 0.74483 0.52022 0.82523 0.76538 0.90279 0.01044 0.06459 0.00382 1.17437 0.81367 0.75173 0.44942 0.82364 0.86191 0.91034 0.10505 -0.06454 -0.06557 1.17437 0.81371 0.75398 0.45316 0.82783 0.88934 0.88396 0.06674 -0.02539 -0.08745 1.17430 0.81407 0.72451 0.65016 0.92513 0.84670 0.88834 0.21645 0.03688 0.15164 1.17443 0.81378 0.75541 0.45995 0.90257 0.75868 0.91066 -0.16345 0.16144 -0.20646 1.17426 0.81416 0.72090 0.64949 0.89909 0.85253 0.91661 0.17300 0.04382 0.18743 1.17425 0.81423 0.72709 0.70164 0.92047 0.90690 0.88443 0.22147 0.18949 0.17970 1.17425 0.81423 0.72716 0.69936 0.86272 0.91656 0.93106 0.13105 0.19838 0.24607 1.17436 0.81398 0.75059 0.55346 0.83306 0.88466 0.90384 0.20501 0.12043 0.13360 1.17436 0.81400 0.74985 0.55494 0.83078 0.88333 0.90676 0.23324 0.13725 0.14149 1.17437 0.81417 0.73052 0.63562 0.78685 0.89825 0.93050 0.03078 0.16495 0.19742 1.17437 0.81395 0.75179 0.57011 0.92195 0.76222 0.93283 0.03591 0.22985 0.18897 1.17435 0.81397 0.74879 0.56274 0.92253 0.78255 0.91882 0.04244 0.23700 0.18616 1.17441 0.81412 0.75423 0.53698 0.81395 0.87404 0.91526 0.14580 0.06968 0.15103 1.17442 0.81414 0.75498 0.53642 0.81726 0.89340 0.89171 0.17179 0.16831 0.01307 1.17439 0.81399 0.75178 0.57350 0.93220 0.75992 0.91867 0.07713 0.21955 0.12980 1.17438 0.81399 0.75078 0.57552 0.93089 0.76403 0.91856 0.09680 0.22608 0.11865 1.17427 0.81407 0.75387 0.40697 0.85801 0.84532 0.93231 -0.11625 0.19534 -0.15547 1.17431 0.81432 0.73510 0.67866 0.89542 0.87450 0.90049 0.18201 0.16769 0.18403 1.17429 0.81434 0.73227 0.69718 0.93314 0.93811 0.80514 0.21563 0.22175 0.10050 1.17490 0.81367 0.81463 0.36697 0.91113 0.68845 0.67839 0.11148 0.08546 0.10288 0.50906 0.23347 0.51494 0.29513 0.51345 0.26713 0.51238 0.24572 0.50922 0.28482 0.50907 0.25934 0.51003 0.25560 0.50923 0.28571 0.51023 0.24929 0.50952 0.26540 0.51626 0.24637 0.51553 0.24223 0.51146 0.29654 0.51625 0.28297 0.51015 0.20690 0.51685 0.25119 0.51557 0.25587 0.51561 0.25608 0.51227 0.22847 0.51265 0.22918 0.51331 0.26691 0.50874 0.30374 0.51389 0.26292 0.51518 0.23605 0.50834 0.30309 0.51324 0.27097 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 51 52 53 F F F O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.167310 -0.169506 -0.169527 -0.351694 -0.095829 0.074881 0.174403 0.239998 0.249746 -0.428189 0.432987 -0.431299 -0.719670 -0.700845 -0.372972 -0.426007 -0.363431 -0.381940 -0.389354 -0.249502 -0.235497 -0.350924 -0.369677 0.291544 -0.606522 -0.632347 0.252040 0.257473 0.189929 0.219415 0.241894 0.205956 0.231587 0.234375 0.205057 0.240476 0.225074 0.237375 0.242236 0.191998 0.200783 0.282944 0.231953 0.228565 0.228309 0.259258 0.258176 0.219776 0.187517 0.223193 0.248761 0.188570 0.215795 0.00000 2.20693486e+00 -2.55118446e-01 -2.38042276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6095 -0.6484 -0.6050 5.6791 -183.8630 -150.8335 -149.3279 -0.6061 4.6101 -3.0451 -22.5215 10.5080 12.0135 -0.6061 4.6101 -3.0451 148.7376 -40.9360 -23.8816 36.3569 -24.7609 12.5734 -25.3181 -23.0223 -16.9892 3.3950 -10276.8870 -4553.5977 -1661.3855 -114.6215 34.4479 -285.6773 32.1656 -47.8099 4.7483 -2220.4860 -1812.6234 -1009.4937 -50.0555 -30.2183 -97.1676 0 -1281.858005 7.477E-9 1.49E-5 -16.7442046,7.8124291,8.9317755,-0.4506112,3.4274952,-2.2639543 C01 [X(C22H26F3N1O1)] 2.2069349 -0.2551184 -0.2380423 @ -0.000027183 -0.000036333 0.000045951 0.000017721 -0.000065925 -0.000020472 -0.000003950 0.000007470 -0.000023954 -0.000033063 0.000013903 0.000005483 0.000009948 -0.000004438 -0.000011786 0.000008451 -0.000043433 0.000026068 0.000014441 -0.000028232 -0.000000342 -0.000007534 0.000031627 0.000006653 -0.000002072 0.000003721 -0.000018831 0.000017886 0.000013232 -0.000020674 -0.000003859 0.000003493 0.000000822 -0.000013728 -0.000007486 0.000006374 0.000008680 0.000010301 -0.000007899 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0.000009083 0.000001199 -0.000002160 0.000005944 0.000002160 -0.000007433 -0.000001743 -0.000000169 0.000005649 -0.000003926 -0.000005696 0.000006219 -0.000005899 -0.000004204 0.000003061 -0.000008858 0.000007970 0.000001255 -0.000008148 -0.000002251 -0.000001113 -0.000005927 0.000002776 0.000000335 -0.000001327 0.000001162 0.000001555 0.000003972 -0.000000455 0.000001483 0.000004253 0.000005986 -0.000000264 -0.000002263 0.000006081 -0.000000126 0.000002357 0.000004305 -0.000002461 0.000000306 351.23670959999976 AuxInfo=1/0/N:13,14,25,26,21,20,12,16,15,18,19,22,23,10,17,11,24,9,8,7,6,27,1,2,3,5,4/E:(1,2)(3,4)(10,11)(12,13)(23,24,25)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:53FFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s6;s10;s7;s7;s8;s9;s5s12;s11;s11;s15;s16s20;s18;s19;s22s23;s5;s5;s1s2s3s24;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000114384 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.23670959999976 0 1 AuxInfo=1/0/N:13,14,25,26,21,20,12,16,15,18,19,22,23,10,17,11,24,9,8,7,6,27,1,2,3,5,4/E:(1,2)(3,4)(10,11)(12,13)(23,24,25)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:53FFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s6;s10;s7;s7;s8;s9;s5s12;s11;s11;s15;s16s20;s18;s19;s22s23;s5;s5;s1s2s3s24;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16530.inp" -scrdir="/scratch/" chk=000114384-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114384 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000193 0.000055 0.077370 0.023650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2536.2150589932 322 752 322 100 100 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 53 53 53 1.00e+00 60 F C22H26F3NO 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 0 0 0 351.23670959999976 AuxInfo=1/0/N:13,14,25,26,21,20,12,16,15,18,19,22,23,10,17,11,24,9,8,7,6,27,1,2,3,5,4/E:(1,2)(3,4)(10,11)(12,13)(23,24,25)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:53FFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s6;s10;s7;s7;s8;s9;s5s12;s11;s11;s15;s16s20;s18;s19;s22s23;s5;s5;s1s2s3s24;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2242108 0.1099463 0.0890237 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= 23005 NPrTT= 117048 LenC2= 19256 LenP2D= 58874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.32D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 300 300 302 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1281.37061527051 -1281.54380965037 -0.173194379856 -1281.80887054247 -0.265060892107 -1281.84418552920 -0.035314986727 -1281.85510774768 -0.010922218479 -1281.85780706766 -0.002699319982 -1281.85807127549 -0.000264207829 -1281.85808531873 -0.000014043242 -1281.85801724089 0.000068077841 -1281.85801754828 -0.000000307388 -1281.85801791125 -0.000000362973 -1281.85801820338 -0.000000292123 -1281.85801824863 -0.000000045254 -1281.85801825043 -0.000000001795 -1281.85801825049 -0.000000000065 -1281.85801825060 -0.000000000109 -1281.85801825 16 1.275504758793e+03 -8.069299552951e+03 2.975721716915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365730. IVT= 334752 IEndB= 334752 NGot= 2818572288 MDV= 1466055531 LenX= 1466055531 LenY= 1465951406 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369046543. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 3.76D+02 7.90D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 8.79D+01 1.47D+00. 159 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 3.45D-01 5.66D-02. 159 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.80D-04 2.37D-03. 95 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 2.86D-08 1.24D-05. 10 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 2.62D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.45D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 744 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.312 -24.140 231.629 -10.530 0.295 230.061 433.938 -63.931 375.447 -31.580 12.813 461.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6005.900S 2017-08-29T09:29:42.000+02:00 -24.29899 -24.29784 -24.29072 -18.76196 -13.98723 -10.14571 -9.97392 -9.97017 -9.94225 -9.93255 -9.92989 -9.92788 -9.92338 -9.92213 -9.91949 -9.91695 -9.91680 -9.91617 -9.91588 -9.91573 -9.91532 -9.90885 -9.90631 -9.89383 -9.89247 -9.89086 -9.88747 -1.17969 -1.10685 -1.09807 -0.93781 -0.83223 -0.80513 -0.78899 -0.75297 -0.71996 -0.70862 -0.69476 -0.69395 -0.67784 -0.65161 -0.63360 -0.62992 -0.62605 -0.59085 -0.57293 -0.57104 -0.56056 -0.55085 -0.52774 -0.51373 -0.50912 -0.50604 -0.50521 -0.49978 -0.46509 -0.44203 -0.43404 -0.42781 -0.42202 -0.41939 -0.41439 -0.40941 -0.40559 -0.39789 -0.39374 -0.39288 -0.39133 -0.38239 -0.38112 -0.37869 -0.37466 -0.36404 -0.35787 -0.35214 -0.35064 -0.34885 -0.34756 -0.34093 -0.33634 -0.33583 -0.33512 -0.33105 -0.32748 -0.32215 -0.32062 -0.31598 -0.31514 -0.31376 -0.30013 -0.29496 -0.28994 -0.28646 -0.26835 -0.24538 -0.24356 -0.23311 -0.22816 -0.20717 -0.15908 -0.07292 -0.05665 -0.04736 -0.04150 0.03677 0.04262 0.04758 0.05370 0.06383 0.07359 0.07851 0.08427 0.09056 0.09421 0.09782 0.10052 0.10477 0.11050 0.11292 0.11614 0.12452 0.12808 0.12848 0.13023 0.13819 0.13980 0.14465 0.15034 0.15390 0.16073 0.16263 0.16461 0.16893 0.17325 0.17662 0.17887 0.18213 0.18474 0.19042 0.19310 0.19437 0.19572 0.19863 0.20554 0.20836 0.21296 0.22254 0.22768 0.23107 0.23626 0.23770 0.24873 0.25392 0.25500 0.25994 0.26472 0.26735 0.27196 0.27632 0.28145 0.28169 0.29033 0.29616 0.30137 0.30440 0.31764 0.31952 0.32312 0.32773 0.33251 0.33743 0.34370 0.34635 0.35429 0.35660 0.36208 0.36594 0.37101 0.37218 0.37265 0.37631 0.37946 0.38465 0.38682 0.39129 0.40002 0.40075 0.40719 0.41231 0.41527 0.41996 0.42725 0.43116 0.43686 0.44207 0.45026 0.45620 0.46043 0.46817 0.47169 0.47852 0.49095 0.49894 0.51133 0.51718 0.51822 0.52788 0.54302 0.55011 0.55812 0.57818 0.59394 0.60467 0.61111 0.61929 0.62293 0.64427 0.65660 0.66424 0.67256 0.68253 0.69282 0.69883 0.70860 0.72936 0.73653 0.75711 0.76949 0.78235 0.79005 0.79806 0.80903 0.82193 0.83530 0.87261 0.87385 0.89525 0.90665 0.91215 0.92157 0.93118 0.93402 0.93597 0.94709 0.95059 0.95949 0.96157 0.96518 0.98506 0.98700 1.01265 1.01630 1.02398 1.03799 1.04224 1.05011 1.05978 1.06555 1.07619 1.07910 1.09107 1.09632 1.10816 1.11092 1.12893 1.13350 1.13823 1.14385 1.14973 1.15732 1.16319 1.17251 1.19232 1.20028 1.21893 1.23736 1.25125 1.26321 1.27330 1.28735 1.31787 1.32370 1.33769 1.35880 1.36103 1.38781 1.41428 1.46582 1.49338 1.50657 1.55761 1.80391 1.85084 1.87461 2.18287 22.25850 22.35513 22.42780 22.51247 22.52515 22.55951 22.56505 22.57979 22.58348 22.59512 22.59831 22.63355 22.64335 22.64684 22.67396 22.68613 22.69305 22.72080 22.72139 22.73089 22.77569 22.81461 31.52515 41.62489 52.91592 52.93629 53.06524 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 51 52 53 F F F O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.167323 -0.169524 -0.169531 -0.351797 -0.095890 0.075215 0.174533 0.240178 0.249536 -0.428300 0.432835 -0.431342 -0.719789 -0.700984 -0.373071 -0.425868 -0.363344 -0.382078 -0.389143 -0.249499 -0.235492 -0.350919 -0.369768 0.291594 -0.606564 -0.632315 0.252077 0.257488 0.189919 0.219413 0.241851 0.205994 0.231621 0.234398 0.205112 0.240510 0.225104 0.237401 0.242224 0.191982 0.200767 0.282925 0.231890 0.228555 0.228309 0.259233 0.258211 0.219777 0.187537 0.223208 0.248759 0.188593 0.215793 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 F F F O N C C C C C C C C C C C C C C C C C C C C C C -0.167323 -0.169524 -0.169531 -0.351797 -0.095890 0.075215 0.174533 0.240178 0.249536 0.019106 0.432835 0.029921 -0.047776 -0.030257 -0.135670 -0.183644 0.029404 -0.099153 -0.157253 -0.020945 -0.007183 -0.091685 -0.111557 0.291594 0.023958 0.020830 0.252077 0.00000 -2.17505674e+00 4.38364572e-01 -2.64488158e-01 2.74312251e+02 -2.41395424e+01 2.31628500e+02 -1.05300645e+01 2.95099408e-01 2.30061415e+02 -7.3963 -5.7277 -0.0008 -0.0003 0.0003 5.1806 9.8051 17.8529 23.5343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7147 17.7505 23.4367 29.3680 38.2427 49.8727 58.2105 77.0225 89.5897 103.7298 107.5009 139.3211 166.0670 183.7336 202.7859 207.0067 220.0064 230.2738 233.7564 250.7426 258.3409 275.8907 287.7968 291.8707 303.6342 333.2236 338.9751 353.8607 365.1588 370.7182 386.9618 404.4160 414.0599 423.3775 459.8662 467.9998 504.0927 514.6238 521.0314 533.3403 555.1970 563.4210 583.2186 610.7576 631.4246 644.4035 679.4246 705.6704 733.3963 743.6511 746.1220 762.6148 764.6680 788.8282 828.0955 841.9393 859.7262 868.8727 882.5296 906.2235 918.7233 925.6515 940.0570 943.9445 967.6454 974.2298 977.7678 986.9688 991.9981 993.8891 996.3481 1018.7811 1025.6543 1028.0824 1033.3365 1046.8924 1058.9876 1069.6287 1084.5864 1091.7824 1098.3709 1117.4693 1126.4982 1138.3394 1145.9020 1154.0184 1172.5845 1186.8315 1189.5408 1196.6366 1203.9802 1243.4954 1252.0100 1267.9467 1274.7796 1283.4213 1291.1722 1295.4595 1304.3689 1307.7667 1357.1587 1367.4602 1371.3958 1371.5701 1388.7023 1390.4222 1406.0898 1417.4241 1440.2262 1442.6157 1451.4468 1457.3051 1462.0519 1462.2862 1464.6967 1467.5839 1474.8224 1476.7111 1479.1805 1481.9286 1485.5020 1491.5562 1501.3150 1580.6151 1598.8763 1614.4473 1622.5581 2834.3277 2845.8541 2861.7308 2978.6527 2982.8881 2986.8941 2995.0848 3000.8454 3016.2815 3026.1431 3045.7592 3063.9599 3075.3916 3078.5659 3085.3596 3086.1980 3095.2291 3099.2769 3124.0183 3132.1426 3140.1355 3145.8660 3156.8060 3163.6649 3164.6494 3184.9595 15.8363 3.6436 5.3590 4.0823 4.1544 3.7582 2.8159 4.3628 4.0101 4.7103 4.3556 4.8763 3.9179 4.7040 1.1451 2.1475 1.9708 2.8418 1.3718 1.3609 1.9841 1.9711 2.6228 2.4523 2.4523 3.6658 3.1238 3.4114 2.6128 6.0653 5.5067 2.9204 2.1675 4.2630 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