Gaussian 09 GINC-KIMIK2021 CBGUSER 000149997 EM64L-G09RevD.01 24-Jul-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 382.2637999999997 0 1 AuxInfo=1/0/N:30,26,27,21,22,23,24,16,17,18,19,12,9,29,28,25,14,15,11,20,8,10,13,7,6,5,3,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,27.1,28.1/rA:51OO1O1ONN2N1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6s8;s8;s9;s2s5s11;s8;s10;s14;s14;s15;s15;s1s3s12;s16;s17;s18;s19;s7s11;s21s22;s23s24;s1;s4s28;s4;s9;s9;s12;s12;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s28;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20009.inp" -scrdir="/scratch/" chk=000149997.chk nprocshared=4 mem=7GB #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 000149997 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 28 28 28 29 29 30 30 30 20 28 13 20 29 30 6 9 13 10 25 10 11 14 12 31 32 15 13 25 20 33 34 16 17 18 19 21 35 22 36 23 37 24 38 26 39 26 40 27 41 27 42 43 44 29 45 46 47 48 49 50 51 1.3665 1.4311 1.2326 1.2231 1.4225 1.4207 1.359 1.4538 1.3854 1.2913 1.16 1.4899 1.3437 1.4756 1.5234 1.096 1.0968 1.4759 1.4946 1.4289 1.5137 1.0967 1.0955 1.3929 1.3929 1.3904 1.3904 1.3949 1.0872 1.3949 1.0872 1.3948 1.0867 1.3949 1.0867 1.3949 1.0861 1.3948 1.086 1.3949 1.086 1.3948 1.086 1.086 1.0861 1.5165 1.0962 1.0954 1.0961 1.0954 1.0933 1.0942 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 29 6 6 9 5 10 10 11 5 5 5 12 12 31 6 6 8 8 8 13 9 9 9 20 20 33 2 2 5 8 8 16 10 10 18 14 14 21 14 14 22 15 15 23 15 15 24 1 1 3 16 16 26 17 17 26 18 18 27 19 19 27 21 21 22 23 23 24 1 1 1 29 29 45 4 4 4 28 28 47 4 4 4 49 49 50 1 4 5 5 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 28 30 9 13 13 10 11 14 14 12 31 32 31 32 32 8 15 15 13 25 25 20 33 34 33 34 34 5 11 11 16 17 17 18 19 19 21 35 35 22 36 36 23 37 37 24 38 38 3 12 12 26 39 39 26 40 40 27 41 41 27 42 42 22 43 43 24 44 44 29 45 46 45 46 46 28 47 48 47 48 48 49 50 51 50 51 51 115.5065 111.4925 114.5647 123.7057 121.7254 117.9472 115.3496 122.3573 122.2676 112.2864 108.7537 108.5583 108.8389 111.2145 107.025 125.8078 116.9713 117.2204 120.1592 121.9874 117.8498 112.983 109.9649 110.8076 107.4336 108.367 107.0539 123.7772 119.2113 117.0106 119.859 119.849 120.292 119.6829 119.6744 120.6427 119.8444 120.9744 119.1812 119.855 120.985 119.16 119.6756 120.854 119.4703 119.6788 120.876 119.4451 125.8523 108.8193 125.3255 120.0082 119.9996 119.9922 120.0008 119.9978 120.0013 120.0011 119.9995 119.9994 119.9958 119.9976 120.0066 119.9995 120.0044 119.9961 120.0059 119.9971 119.997 109.0495 108.547 109.6301 109.7884 109.9884 109.8121 109.0446 108.8803 109.8242 109.7032 109.9626 109.4073 108.3242 110.5358 110.5438 108.5943 108.5916 110.1851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 7 7 25 25 11 11 16 16 -1 -2 180.0009 estimate D2E/DX2|estimate D2E/DX2 179.9905 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 28 28 20 20 20 30 30 30 29 29 29 9 13 6 6 6 13 13 13 6 6 9 9 5 5 11 11 14 14 10 10 14 14 10 10 11 11 5 5 5 31 31 31 32 32 32 6 6 8 8 8 8 25 25 9 9 33 33 34 34 8 8 17 17 8 8 16 16 10 10 19 19 10 10 18 18 14 14 35 35 14 14 36 36 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 45 45 45 46 46 46 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 20 20 28 28 28 29 29 29 30 30 30 6 6 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 20 20 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 3 12 29 45 46 28 47 48 49 50 51 10 10 12 31 32 12 31 32 2 11 2 11 8 15 6 15 6 15 13 25 13 25 16 17 16 17 20 33 34 20 33 34 20 33 34 18 19 18 19 2 5 2 5 1 3 1 3 1 3 21 35 21 35 22 36 22 36 23 37 23 37 24 38 24 38 26 39 26 39 26 40 26 40 27 41 27 41 27 42 27 42 22 43 22 43 21 43 21 43 24 44 24 44 23 44 23 44 4 47 48 4 47 48 4 47 48 0.0063 179.4092 179.9959 60.4164 -59.5328 179.0318 59.3615 -60.4128 179.7169 60.8515 -61.4163 179.603 0.3319 -89.2845 150.2047 34.0911 90.0025 -30.5083 -146.6219 178.9601 -1.3794 -0.2605 179.4 0.9084 -179.3503 -0.9432 179.3161 177.2605 -2.4802 -0.2116 179.0857 -178.4171 0.8802 91.916 -88.0781 -90.0039 90.0021 59.2202 -60.8007 -178.9548 179.6817 59.6608 -58.4933 -62.6542 177.3248 59.1707 90.2101 -89.7637 -90.0258 90.0003 -179.054 1.2693 1.6201 -178.0566 60.3912 -120.2019 -178.1471 1.2597 -62.7968 116.6101 179.9959 -0.0533 -0.0101 179.9407 -179.992 0.0011 0.014 -179.9929 -179.9839 -0.0924 -0.0103 179.8812 179.9894 0.0698 0.0158 -179.9039 -0.0009 179.9794 -179.9526 0.0277 -0.0068 -179.9926 179.9999 0.0141 0.0 179.9741 -179.893 0.0811 -0.0111 -179.9951 179.9098 -0.0742 0.008 179.9827 -179.9723 0.0025 -0.0041 -179.9789 179.9817 0.0069 0.0046 179.9912 -179.9695 0.0171 0.001 -179.9856 179.9849 -0.0017 -60.8744 58.285 178.6552 57.9328 177.0922 -62.5376 178.8747 -61.966 58.4042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 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= 24753 NPrTT= 127953 LenC2= 20823 LenP2D= 63269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.81D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00386 0.00503 0.00720 0.00851 0.01194 0.01226 0.01307 0.01417 0.01446 0.01738 0.01799 0.01859 0.01879 0.01954 0.01994 0.02121 0.02135 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02160 0.02160 0.02174 0.02175 0.02196 0.02208 0.02217 0.02365 0.02491 0.02752 0.03421 0.03943 0.04142 0.04360 0.05278 0.05361 0.05409 0.05525 0.05663 0.05783 0.06073 0.07066 0.08109 0.09164 0.09493 0.09980 0.10595 0.11082 0.11231 0.12717 0.13285 0.13535 0.13621 0.15529 0.15797 0.15973 0.15995 0.16000 0.16001 0.16001 0.16002 0.16006 0.16034 0.16043 0.16061 0.16070 0.19432 0.21101 0.21857 0.21999 0.22014 0.22019 0.22030 0.22321 0.22593 0.23589 0.23955 0.24158 0.24568 0.24777 0.25009 0.25049 0.25142 0.25274 0.25392 0.26224 0.26825 0.27343 0.28679 0.29589 0.30760 0.31243 0.32106 0.33482 0.34012 0.34048 0.34091 0.34115 0.34182 0.34204 0.34240 0.34297 0.34326 0.34438 0.34461 0.35069 0.35111 0.35167 0.35258 0.35263 0.35273 0.35274 0.35277 0.35301 0.35402 0.35507 0.35924 0.38659 0.39507 0.41121 0.41723 0.42130 0.42274 0.42285 0.42688 0.43151 0.43200 0.45617 0.46107 0.46411 0.46449 0.46513 0.46722 0.46960 0.47265 0.48322 0.50367 0.52013 0.57408 0.64204 0.87321 0.92878 1.25596 RFO step: Lambda=-2.68074824D-08. 1 2 0.00109436 0.00000038 0.00000014 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 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 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 2.63232 2.81308 2.39067 2.36740 2.76252 2.76111 2.57789 2.80565 2.70837 2.55020 2.25976 2.75593 2.65787 2.82081 2.92336 2.08031 2.08408 2.82406 2.78687 2.71326 2.87713 2.08220 2.09009 2.68637 2.68363 2.68520 2.68320 2.66416 2.06899 2.66646 2.06987 2.66732 2.07007 2.66638 2.06846 2.67364 2.06959 2.67157 2.06940 2.67333 2.07057 2.67275 2.07015 2.07024 2.07071 2.86797 2.08699 2.08860 2.10192 2.10611 2.08053 2.10088 2.09957 2.03419 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-0.00002 -0.00005 -0.00005 -0.00016 -0.00016 0.00002 0.00007 0.00014 0.00019 0.00002 -0.00003 0.00015 0.00009 0.00000 0.00000 0.00000 0.00001 0.00007 0.00004 0.00006 0.00004 -0.00002 -0.00007 -0.00008 -0.00012 -0.00004 0.00001 0.00001 0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00005 -0.00002 0.00008 0.00001 -0.00007 0.00000 -0.00003 0.00004 -0.00032 -0.00041 -0.00035 -0.00038 -0.00048 -0.00042 -0.00030 -0.00040 -0.00033 2.63228 2.81316 2.39062 2.36740 2.76252 2.76112 2.57783 2.80562 2.70845 2.55017 2.25975 2.75598 2.65784 2.82081 2.92341 2.08029 2.08409 2.82410 2.78689 2.71328 2.87715 2.08219 2.09007 2.68638 2.68357 2.68519 2.68321 2.66416 2.06900 2.66646 2.06987 2.66734 2.07004 2.66636 2.06845 2.67363 2.06959 2.67156 2.06940 2.67329 2.07057 2.67275 2.07014 2.07023 2.07070 2.86800 2.08696 2.08857 2.10189 2.10610 2.08052 2.10086 2.09956 2.03424 1.95816 2.00407 2.19701 2.08194 2.08548 2.04891 2.12360 2.10919 1.95573 1.84855 1.89323 1.93231 1.91484 1.91779 2.12600 1.98775 2.16936 2.13671 2.13946 2.00579 1.97369 1.93900 1.87184 1.89725 1.88918 1.89050 2.11677 2.19544 1.97074 2.09620 2.10854 2.07801 2.08113 2.12066 2.08034 2.10067 2.09028 2.09218 2.10207 2.09273 2.08831 2.09856 2.08644 2.09819 2.10051 2.09585 2.08675 2.15764 1.91787 2.20735 2.09882 2.08747 2.09690 2.09749 2.08756 2.09810 2.10026 2.08599 2.09693 2.09929 2.08752 2.09637 2.08916 2.09702 2.09700 2.08732 2.09879 2.09708 1.88097 1.89067 1.89988 1.93758 1.94523 1.90819 1.89030 1.93652 1.92345 1.92188 1.90058 1.89093 1.85347 1.94912 1.94667 1.90764 1.90837 1.89774 3.16796 3.15146 0.11703 -3.05065 -2.95683 1.22864 -0.84466 3.09421 0.98287 -1.11155 3.13903 1.06095 -1.06655 3.12667 -0.03483 -1.08171 3.09277 1.03484 2.07839 -0.03032 -2.08825 -3.10911 0.05439 0.01176 -3.10792 -0.01666 3.11159 0.04108 -3.08574 -3.04244 0.11392 -0.01747 -3.10331 3.06655 -0.01928 0.90747 -2.26593 -2.17406 0.93572 1.24036 -0.89858 -2.96151 -2.98332 1.16092 -0.90200 -0.86369 -3.00263 1.21763 0.75070 -2.34128 -2.40461 0.78659 3.13881 -0.02586 -0.05459 3.06392 1.02105 -2.14755 -3.10011 0.01448 -1.05024 2.06434 3.10385 -0.02668 -0.00648 -3.13701 -3.11884 0.03573 -0.00874 -3.13735 -3.10760 0.03743 -0.01446 3.13057 3.09916 -0.03000 0.00716 -3.12200 0.01521 -3.12789 -3.13746 0.00262 0.01528 -3.13506 -3.13926 -0.00641 0.01014 -3.12687 -3.13491 0.01126 0.00452 -3.13456 3.13374 -0.00534 -0.00868 3.13596 3.13444 -0.00411 -0.00653 3.13202 -3.13933 -0.00078 0.00162 -3.14127 3.13861 -0.00428 -0.00894 3.13395 3.13012 -0.01017 -1.30452 0.81586 2.88685 0.76336 2.88374 -1.32846 2.89510 -1.26770 0.80328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.005832 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.604218e-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 1 1 2 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 28 28 28 29 29 30 30 30 20 28 13 20 29 30 6 9 13 10 25 10 11 14 12 31 32 15 13 25 20 33 34 16 17 18 19 21 35 22 36 23 37 24 38 26 39 26 40 27 41 27 42 43 44 29 45 46 47 48 49 50 51 1.393 1.4886 1.2651 1.2528 1.4619 1.4611 1.3642 1.4847 1.4332 1.3495 1.1958 1.4584 1.4065 1.4927 1.547 1.1009 1.1028 1.4944 1.4748 1.4358 1.5225 1.1019 1.106 1.4216 1.4201 1.4209 1.4199 1.4098 1.0949 1.411 1.0953 1.4115 1.0954 1.411 1.0946 1.4148 1.0952 1.4137 1.0951 1.4147 1.0957 1.4144 1.0955 1.0955 1.0958 1.5177 1.1044 1.1052 1.1123 1.1145 1.101 1.1117 1.111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 29 6 6 9 5 10 10 11 5 5 5 12 12 31 6 6 8 8 8 13 9 9 9 20 20 33 2 2 5 8 8 16 10 10 18 14 14 21 14 14 22 15 15 23 15 15 24 1 1 3 16 16 26 17 17 26 18 18 27 19 19 27 21 21 22 23 23 24 1 1 1 29 29 45 4 4 4 28 28 47 4 4 4 49 49 50 1 4 5 5 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 28 30 9 13 13 10 11 14 14 12 31 32 31 32 32 8 15 15 13 25 25 20 33 34 33 34 34 5 11 11 16 17 17 18 19 19 21 35 35 22 36 36 23 37 37 24 38 38 3 12 12 26 39 39 26 40 40 27 41 41 27 42 42 22 43 43 24 44 44 29 45 46 45 46 46 28 47 48 47 48 48 49 50 51 50 51 51 116.5505 112.1938 114.8223 125.8811 119.2872 119.4864 117.3937 121.6719 120.8495 112.0539 105.9146 108.4699 110.7157 109.7128 109.8834 121.8122 113.8886 124.2944 122.4241 122.5845 114.9213 113.0847 111.0999 107.2469 108.7016 108.2449 108.3148 121.2819 125.7891 112.9156 120.1111 120.8031 119.0611 119.2443 121.4995 119.1964 120.3595 119.7634 119.874 120.4396 119.9047 119.6515 120.2373 119.5439 120.2185 120.3501 120.0836 119.5625 123.6219 109.8852 126.474 120.2537 119.6038 120.1425 120.1765 119.6096 120.2121 120.3362 119.5174 120.1458 120.2799 119.6036 120.1164 119.701 120.1496 120.1492 119.5946 120.2508 120.1546 107.7735 108.3278 108.8574 111.0189 111.4491 109.3278 108.3086 110.9567 110.2059 110.1181 108.889 108.3414 106.1954 111.677 111.5371 109.2997 109.3416 108.7315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 7 25 11 16 -1 181.4998 -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 28 28 20 20 20 30 30 30 29 29 29 9 13 6 6 6 13 13 13 6 6 9 9 5 5 11 11 14 14 10 10 14 14 10 10 11 11 5 5 5 31 31 31 32 32 32 6 6 8 8 8 8 25 25 9 9 33 33 34 34 8 8 17 17 8 8 16 16 10 10 19 19 10 10 18 18 14 14 35 35 14 14 36 36 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 45 45 45 46 46 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 20 20 28 28 28 29 29 29 30 30 30 6 6 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 20 20 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 3 12 29 45 46 28 47 48 49 50 51 10 10 12 31 32 12 31 32 2 11 2 11 8 15 6 15 6 15 13 25 13 25 16 17 16 17 20 33 34 20 33 34 20 33 34 18 19 18 19 2 5 2 5 1 3 1 3 1 3 21 35 21 35 22 36 22 36 23 37 23 37 24 38 24 38 26 39 26 39 26 40 26 40 27 41 27 41 27 42 27 42 22 43 22 43 21 43 21 43 24 44 24 44 23 44 23 44 4 47 48 4 47 48 4 47 6.7121 -174.7805 -169.4074 70.3961 -48.3922 177.2927 56.3161 -63.6857 179.8502 60.7849 -61.1113 179.1369 -1.9956 -61.9761 177.2013 59.2899 119.076 -1.7466 -119.658 -178.1437 3.115 0.6777 -178.0635 -0.9575 178.2753 2.3613 -176.7896 -174.3157 6.5334 -1.0103 -177.8095 175.6956 -1.1036 51.9788 -129.8456 -124.5845 53.5911 71.0684 -51.4834 -169.6781 -170.929 66.5192 -51.6756 -49.479 -172.0308 69.7745 43.0481 -134.1163 -137.7411 45.0946 179.8506 -1.4755 -3.123 175.5508 58.4417 -123.1039 -177.6804 0.774 -60.2347 118.2197 177.8356 -1.5234 -0.3716 -179.7307 -178.6942 2.0499 -0.4997 -179.7557 -178.0495 2.147 -0.8191 179.3774 177.5679 -1.7229 0.4022 -178.8885 0.8703 -179.2133 -179.7713 0.1451 0.8756 -179.6256 -179.8666 -0.3678 0.5772 -179.1589 -179.6206 0.6432 0.2603 -179.5934 179.5547 -0.2989 -0.4949 179.6766 179.5892 -0.2393 -0.376 179.4525 -179.8718 -0.0432 0.0899 -179.9806 179.8244 -0.2461 -0.5083 179.5622 179.3446 -0.5849 -74.7253 46.7693 165.4244 43.7593 165.2539 -76.091 165.8939 -72.6114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 382.2637999999997 AuxInfo=1/0/N:30,26,27,21,22,23,24,16,17,18,19,12,9,29,28,25,14,15,11,20,8,10,13,7,6,5,3,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,27.1,28.1/rA:51OO1O1ONN2N1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6s8;s8;s9;s2s5s11;s8;s10;s14;s14;s15;s15;s1s3s12;s16;s17;s18;s19;s7s11;s21s22;s23s24;s1;s4s28;s4;s9;s9;s12;s12;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s28;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2111827 0.1242555 0.0898684 -14.06138 -14.01462 -10.02954 -10.01996 -9.96609 -9.96534 -9.96105 -9.95543 -9.95060 -9.94921 -9.94737 -9.93502 -9.92925 -9.92003 -9.91729 -9.91527 -9.91449 -9.91228 -9.91189 -9.91134 -9.91043 -9.91010 -9.90982 -9.90964 -9.90926 -1.03364 -1.00973 -0.96154 -0.96067 -0.95046 -0.85439 -0.83611 -0.80748 -0.79231 -0.77731 -0.74202 -0.71570 -0.69890 -0.69715 -0.69226 -0.68885 -0.64739 -0.64410 -0.62375 -0.60416 -0.57376 -0.56384 -0.56038 -0.55823 -0.55221 -0.52697 -0.51923 -0.50726 -0.48737 -0.47263 -0.46744 -0.46188 -0.45876 -0.43988 -0.42955 -0.42779 -0.42732 -0.42051 -0.41860 -0.41603 -0.40973 -0.40610 -0.39694 -0.39078 -0.38865 -0.38557 -0.38486 -0.37687 -0.36469 -0.36327 -0.35473 -0.34671 -0.34366 -0.34010 -0.33494 -0.33325 -0.32698 -0.32182 -0.31642 -0.31484 -0.31174 -0.30415 -0.30276 -0.30094 -0.27741 -0.27306 -0.26742 -0.25946 -0.24271 -0.24061 -0.23385 -0.23253 -0.23065 -0.22136 -0.21421 -0.20736 -0.11443 -0.05411 -0.05071 -0.04833 -0.04203 -0.04122 -0.03556 -0.00379 0.00669 0.04976 0.07378 0.07734 0.07895 0.08808 0.09091 0.09212 0.09753 0.09991 0.10200 0.10887 0.11529 0.11875 0.12213 0.12412 0.12815 0.13098 0.13255 0.13480 0.13687 0.13875 0.14313 0.15174 0.15583 0.15822 0.16577 0.17061 0.17428 0.17738 0.17875 0.18538 0.18751 0.18801 0.19528 0.19626 0.20066 0.20722 0.21526 0.22017 0.22284 0.22446 0.22658 0.23206 0.23719 0.23966 0.24218 0.25357 0.25775 0.26250 0.26461 0.26737 0.27266 0.27856 0.29151 0.29367 0.29655 0.30034 0.30586 0.31391 0.31635 0.32090 0.32655 0.33185 0.33414 0.33881 0.34037 0.34618 0.35083 0.35361 0.35573 0.36045 0.36346 0.36642 0.36724 0.37181 0.37311 0.38242 0.38671 0.38815 0.39389 0.40250 0.40703 0.41045 0.41604 0.41656 0.41921 0.42357 0.42619 0.42723 0.43208 0.44267 0.45276 0.45730 0.46176 0.46801 0.47365 0.48249 0.48429 0.49587 0.50516 0.50893 0.52017 0.52341 0.53449 0.53749 0.54255 0.55230 0.55567 0.57172 0.58455 0.59513 0.59957 0.60987 0.61433 0.62859 0.63280 0.63834 0.64312 0.65578 0.65975 0.66673 0.67497 0.67725 0.68459 0.68764 0.70199 0.71274 0.71977 0.72899 0.74354 0.74814 0.75264 0.77216 0.77629 0.79701 0.80072 0.82765 0.83342 0.83539 0.85624 0.87235 0.88197 0.88519 0.88744 0.89234 0.90123 0.90462 0.91038 0.91795 0.92333 0.93639 0.94425 0.95592 0.96128 0.97051 0.98261 0.99065 0.99961 1.00916 1.01342 1.02405 1.03768 1.05576 1.06534 1.08311 1.08988 1.09445 1.09900 1.11558 1.12345 1.13393 1.14164 1.14597 1.15147 1.15491 1.17748 1.19136 1.19867 1.22074 1.23060 1.24290 1.24788 1.27364 1.28904 1.30680 1.35291 1.37374 1.38120 1.40729 1.49519 1.51202 1.54026 1.55192 1.68678 1.71370 1.72991 1.79260 22.24954 22.40306 22.41770 22.44879 22.48973 22.53299 22.54936 22.55054 22.55927 22.56199 22.57044 22.59659 22.60080 22.62563 22.63868 22.65451 22.67996 22.68209 22.68426 22.69573 22.77714 22.78621 22.81527 31.44729 31.50198 31.54571 41.52721 41.53057 41.54157 41.56853 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.7002 7.6316 -1.2059 9.0436 -152.9098 -184.6689 -164.2372 17.5842 3.6936 1.6697 14.3622 -17.3969 3.0348 17.5842 3.6936 1.6697 -120.7574 134.6553 -22.2942 -92.5384 110.6878 -0.6921 37.7351 26.4816 0.0212 -14.3130 -8680.0105 -5477.8311 -1244.1332 331.1448 4.9625 288.6398 -66.3998 58.2854 44.3397 -2505.2467 -1679.1245 -1037.6068 2.5527 37.3167 -25.6514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2637999999997 AuxInfo=1/0/N:30,26,27,21,22,23,24,16,17,18,19,12,9,29,28,25,14,15,11,20,8,10,13,7,6,5,3,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,27.1,28.1/rA:51OO1O1ONN2N1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6s8;s8;s9;s2s5s11;s8;s10;s14;s14;s15;s15;s1s3s12;s16;s17;s18;s19;s7s11;s21s22;s23s24;s1;s4s28;s4;s9;s9;s12;s12;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s28;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175997 0.1040575 0.0813450 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= 330 330 330 330 330 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 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= 24753 NPrTT= 127953 LenC2= 20282 LenP2D= 61356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.90D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 327 327 327 327 327 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1351.83441159692 -1351.13621886745 0.698192729475 -1351.86969652757 -0.733477660124 -1352.28627873487 -0.416582207303 -1352.32250487086 -0.036226135984 -1352.36585527954 -0.043350408686 -1352.36862108959 -0.002765810042 -1352.36875966662 -0.000138577036 -1352.36887695749 -0.000117290869 -1352.36889742084 -0.000020463354 -1352.36890478106 -0.000007360217 -1352.36907069435 -0.000165913287 -1352.36907043514 0.000000259209 -1352.36906963790 0.000000797234 -1352.36908432050 -0.000014682594 -1352.36908520428 -0.000000883781 -1352.36908529011 -0.000000085825 -1352.36908529181 -0.000000001708 -1352.36908529204 -0.000000000225 -1352.36908529209 -0.000000000047 -1352.36908529 20 1.347841391380e+03 -8.872634277344e+03 3.313312831532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84918875e+00 3.00250343e+00 -4.74447028e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009252906 -0.007775493 -0.013503405 -0.012175445 -0.052414196 -0.006793818 0.011274694 0.009558280 0.040496483 0.026877731 -0.005582281 -0.003694933 -0.003957905 0.004837765 -0.003969816 -0.031497300 -0.006411217 -0.004838854 0.065224305 -0.041378347 0.005256943 -0.023849782 0.035170542 -0.001889186 -0.010168728 -0.009207787 -0.014307095 0.053991340 0.020876263 0.011588118 -0.012802996 -0.029563741 -0.006026662 0.003172191 -0.006034390 0.011799493 0.034084715 0.012851194 0.007963877 -0.014675137 -0.003806079 -0.000859042 -0.002812620 -0.011943202 -0.002483865 -0.000390638 -0.000345706 0.014339967 0.003111660 0.002512221 -0.013820595 -0.002236931 0.000911082 0.013207208 0.002590368 0.004580459 -0.012071022 -0.002815696 -0.021669831 -0.034969943 0.003070249 0.001474874 0.009843006 0.005318146 0.003149666 -0.008171526 -0.001922545 0.004528530 0.010274727 0.001419575 0.006399815 -0.009351154 -0.062838977 0.034173765 -0.005307035 0.010592353 0.006849236 0.002188110 -0.000510416 0.012665195 0.001458875 -0.003881971 0.026178670 0.004999528 0.000263912 -0.012226710 0.004768959 0.000246631 0.006191279 -0.010472987 0.003824769 -0.004898970 -0.000713735 -0.000284301 0.005576915 0.001656786 0.002614374 -0.003157358 0.001778458 -0.004868571 -0.001584839 -0.005378962 -0.004272930 -0.002978295 0.003090126 -0.003201448 -0.002180346 -0.004766737 -0.000950677 -0.005091549 0.004041198 0.000353688 -0.003940371 -0.004964919 0.001752606 0.000704123 0.005950133 0.003254034 0.001891591 -0.005083456 -0.001091722 0.002525172 0.006022711 0.000769925 0.003824599 -0.005267635 0.005591209 0.003421543 0.001089042 -0.000152027 0.006669884 0.000729150 0.004172505 0.003326953 0.003945417 -0.002185342 -0.000064192 0.007595115 -0.012123858 -0.004959606 0.000223870 -0.005072945 0.007313376 0.009719985 0.004499433 0.000303555 -0.003431066 -0.006490632 0.010881455 0.002701146 -0.011585966 -0.002133494 -0.004590984 0.065224305 0.014587284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1352.40995431221 -1352.40990874112 0.000045571092 -1352.40990938579 -0.000000644677 -1352.40981458975 0.000094796047 -1352.40982259502 -0.000008005271 -1352.40980963556 0.000012959457 -1352.40982493981 -0.000015304250 -1352.40982555239 -0.000000612584 -1352.40982555551 -0.000000003118 -1352.40982555579 -0.000000000282 -1352.40982555589 -0.000000000100 -1352.40982555604 -0.000000000147 -1352.40982556 12 1.345835311090e+03 -8.727788530946e+03 3.242069464384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.241248 -0.235152 -0.232513 -0.228930 -0.218817 -0.212245 -0.211053 -0.128240 -0.079394 -0.054849 -0.052860 -0.049869 -0.041864 -0.036222 -0.016536 0.001368 0.037675 0.052040 0.074266 0.074903 0.076066 0.081855 0.086809 0.090096 0.093264 0.094219 0.101367 0.106370 0.113177 0.114724 0.119834 0.122992 0.126991 0.131929 0.132019 0.134505 0.136875 0.140953 0.146563 0.147390 0.151435 0.153895 0.160244 0.165625 0.169449 0.172597 0.177475 0.182199 0.186635 0.193659 0.195649 0.201273 0.203873 0.205284 0.211274 0.214458 0.217324 0.218284 0.227129 0.231482 0.240014 0.241114 0.244592 0.248964 0.253153 0.258802 0.261752 0.266407 0.276627 0.285030 0.291425 0.292585 0.296286 0.302345 0.303519 0.305984 0.315048 0.319836 0.323418 0.324924 0.326263 0.328882 0.337825 0.342563 0.344518 0.347151 0.355300 0.356534 0.359031 0.359555 0.365542 0.370966 0.374187 0.378402 0.382449 0.388245 0.389693 0.397518 0.400995 0.407515 0.408722 0.413401 0.417832 0.420046 0.422239 0.426318 0.428021 0.437449 0.443521 0.447000 0.449787 0.453545 0.461384 0.472957 0.482666 0.488171 0.489131 0.499550 0.504900 0.516750 0.522726 0.527867 0.540012 0.545586 0.551580 0.568193 0.572109 0.586825 0.595509 0.602864 0.607908 0.616336 0.624654 0.631783 0.637006 0.643155 0.653394 0.661303 0.669744 0.672680 0.676480 0.685878 0.697295 0.707024 0.711750 0.726787 0.737838 0.758049 0.767610 0.786904 0.794426 0.808035 0.812852 0.822576 0.837686 0.844679 0.864759 0.867945 0.875433 0.877584 0.892715 0.897788 0.900551 0.909232 0.914265 0.926707 0.936008 0.941282 0.949360 0.955851 0.975480 0.980183 0.987772 0.995857 1.001096 1.006541 1.017112 1.032899 1.048443 1.069284 1.078416 1.082086 1.097104 1.100695 1.108017 1.115493 1.117372 1.130345 1.147448 1.152855 1.166092 1.180284 1.184481 1.200495 1.210561 1.224908 1.234796 1.253841 1.269730 1.287975 1.314097 1.349881 1.374913 1.379263 1.430139 1.456117 1.496160 1.517460 1.531171 1.700579 1.708397 1.718597 1.781765 22.250334 22.402374 22.411495 22.444379 22.468459 22.520626 22.539969 22.542380 22.551805 22.553504 22.561620 22.598425 22.600457 22.611498 22.635829 22.638959 22.660586 22.667540 22.682316 22.695362 22.747613 22.764266 22.779159 31.424660 31.490726 31.540142 41.510600 41.522082 41.551575 41.558274 29.115386 29.118463 29.116753 29.117299 22.045406 22.045033 22.047804 15.957092 15.954928 15.952531 15.952893 15.953198 15.957818 15.958619 15.947133 15.957155 15.958914 15.953459 15.953656 15.955368 15.954097 15.954181 15.955880 15.955653 15.955794 15.954121 15.955923 15.955822 15.955644 15.953811 2.474883 2.078472 2.506284 2.539918 2.768831 2.114075 1.811110 1.631526 1.526885 1.769310 1.576643 1.621877 1.658528 1.664609 1.645448 1.616615 1.682350 1.699421 1.677330 1.676410 1.637619 1.447088 1.529111 1.473612 1.587648 1.633322 1.495837 1.384417 1.133676 1.271003 1.315233 1.258039 1.436046 1.445519 1.395281 1.592211 1.422793 1.423810 1.460653 1.553097 1.509718 1.354315 1.450280 1.191928 1.441034 1.288398 1.245821 1.717614 1.833943 1.275056 1.377055 1.346033 1.169254 1.355916 1.505181 1.249148 1.476207 1.356618 1.387416 1.426256 1.475329 2.054932 2.012845 1.540028 1.500273 2.110764 2.016154 2.264090 1.283160 1.190012 1.256938 2.395903 1.352751 2.334095 1.777002 2.189816 1.786585 1.701116 1.416745 1.977663 1.735408 1.431199 1.883675 1.918130 1.942439 1.955410 1.772005 1.418672 1.776078 2.037817 1.537142 1.467055 1.773082 1.439770 1.566824 1.400634 1.655018 1.466021 1.693004 1.350932 1.286755 1.214800 1.231807 1.203448 1.325128 1.430115 1.379248 1.488692 1.647945 1.537935 1.372349 1.578840 1.364100 1.325097 1.726919 1.489366 1.308620 1.346211 1.585044 1.608164 1.521905 1.327253 1.665654 1.824079 1.554469 1.408607 1.257973 1.325603 1.213083 1.441725 1.309356 1.523874 1.346703 1.418271 1.607208 1.901291 1.435149 1.450346 1.358309 1.843020 1.647302 1.772106 1.509065 1.545262 1.702372 1.856497 1.843373 2.002039 1.952058 1.952266 1.616347 1.773436 1.651915 1.752627 1.781048 1.959574 1.740386 1.746186 1.679308 1.710458 2.094484 1.622835 1.667850 2.031666 1.780151 1.807437 1.767755 1.749294 1.905483 1.955490 2.053970 2.018810 1.921665 1.781414 2.229973 1.892862 2.078435 1.942815 2.059802 1.967697 2.186396 2.182116 1.797828 2.423015 2.484886 2.110578 1.849161 1.962392 2.271662 2.771503 2.251093 2.454811 2.292208 2.011388 2.236231 2.111839 2.102267 2.091755 2.433152 2.693158 2.639321 2.666969 1.907560 2.276977 2.024255 2.295367 2.130505 2.148145 2.151132 2.059329 2.453557 2.267346 2.270676 2.443477 2.680541 2.449516 2.446561 2.484934 2.589001 2.455901 2.513593 2.681741 2.894506 2.774986 3.223694 2.620814 2.912388 2.886658 2.920462 2.776585 2.824508 2.841741 2.884845 2.863527 2.880459 2.840609 2.840258 2.815594 2.811653 2.932747 2.820115 2.728591 2.884564 2.800217 2.750528 2.836411 3.066075 2.819613 2.652384 3.024816 3.083255 2.765617 2.788266 2.749778 2.631774 2.892339 2.819864 2.854442 2.817376 2.751166 2.717352 2.863869 2.978116 2.886058 2.863330 2.895663 2.958581 2.983376 2.922317 2.866743 2.931331 3.077560 3.685361 3.162536 3.451457 3.028323 3.070947 4.049202 5.204890 5.108239 5.281396 5.157214 57.414162 57.405624 57.405952 57.410594 57.400405 57.397917 57.405990 57.413464 57.404852 57.404590 57.406398 57.388853 57.395304 57.407842 57.384027 57.395928 57.400430 57.396006 57.398352 57.399401 57.387665 57.385110 57.381837 80.090636 80.058917 80.048687 105.848443 105.846264 105.842929 105.842363 1.345835311090D+03 PT25086.800S 2017-07-24T14:07:16.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13232 0.85931 0.94872 0.88243 1.19762 1.04855 1.20785 0.37622 0.18446 0.38066 1.13246 0.85922 0.97051 0.84933 1.31062 1.04809 1.04382 0.44092 0.19885 0.37055 1.13248 0.85919 0.97515 0.84171 1.07373 1.25729 1.06743 0.37365 0.41974 0.21953 1.13230 0.85946 0.94208 0.89075 1.16181 1.23968 1.04574 0.38876 0.37235 0.20536 1.15921 0.83092 0.83473 0.70601 1.00912 0.92898 1.13865 0.15237 0.03690 0.40052 1.15988 0.82997 0.90433 0.78056 1.15248 0.87073 0.86717 0.14560 -0.08270 0.23906 1.16039 0.82961 0.95069 0.75694 1.01869 0.89621 0.81313 0.16589 0.18430 0.20592 1.17439 0.81358 0.75940 0.45397 0.91628 0.93841 0.74126 -0.12057 -0.09154 0.20841 1.17423 0.81421 0.73709 0.62401 0.78878 0.96806 0.91321 0.06928 0.15690 0.12591 1.17425 0.81375 0.75617 0.48751 0.87385 0.93862 0.81028 0.16374 -0.02404 0.26871 1.17427 0.81375 0.75301 0.44256 0.87960 0.94016 0.82782 0.05251 -0.13181 0.21792 1.17419 0.81412 0.72768 0.65758 0.93337 0.89486 0.88529 0.17662 0.15251 0.09675 1.17436 0.81384 0.78576 0.18947 0.88162 0.88054 0.79019 0.12452 0.06660 0.16374 1.17425 0.81376 0.75007 0.45016 0.87044 0.83463 0.94051 -0.06074 0.09858 -0.23162 1.17426 0.81378 0.75600 0.40141 0.80264 0.90586 0.93486 0.18222 -0.16723 -0.22732 1.17434 0.81393 0.75295 0.54492 0.89125 0.81338 0.93123 0.12603 0.19314 0.14501 1.17434 0.81393 0.75267 0.54335 0.88495 0.81099 0.94042 0.09001 0.17625 0.20400 1.17435 0.81394 0.75389 0.54001 0.76911 0.93605 0.93134 0.23506 0.08233 0.16469 1.17435 0.81395 0.75443 0.53412 0.77085 0.93005 0.93490 0.23065 0.04408 0.19400 1.17457 0.81393 0.80766 0.21496 0.75286 0.84789 0.86700 0.13808 0.05788 0.06484 1.17438 0.81410 0.75631 0.51192 0.87761 0.80167 0.94678 0.05635 0.16613 0.12357 1.17437 0.81410 0.75634 0.51096 0.88255 0.80449 0.93929 0.09989 0.18948 0.05768 1.17438 0.81410 0.75573 0.51050 0.76105 0.92696 0.93818 0.23696 -0.00124 0.11853 1.17438 0.81409 0.75573 0.51158 0.76084 0.93162 0.93364 0.23352 0.04699 0.07571 1.17450 0.81350 0.77875 0.30097 0.91347 0.84962 0.80812 0.17722 0.20230 0.19234 1.17438 0.81412 0.75649 0.52495 0.89418 0.80842 0.92126 0.16763 0.20907 -0.02867 1.17438 0.81412 0.75608 0.52290 0.76159 0.94696 0.91623 0.23020 0.14554 -0.02546 1.17430 0.81413 0.74803 0.60528 0.96100 0.77558 0.89412 0.14550 0.04448 0.10686 1.17434 0.81416 0.74774 0.58850 0.88069 0.93778 0.80610 0.12750 0.14292 0.04704 1.17430 0.81432 0.75140 0.64184 0.90648 0.88064 0.87898 0.17331 0.13743 0.14831 0.51067 0.23132 0.50939 0.22294 0.50962 0.22502 0.50983 0.24632 0.51866 0.23551 0.51927 0.23842 0.51898 0.23107 0.51995 0.24166 0.51986 0.24259 0.51998 0.24311 0.52067 0.24345 0.52073 0.24516 0.51994 0.24281 0.52040 0.24465 0.51358 0.24152 0.51541 0.26822 0.51958 0.28389 0.51965 0.29137 0.51741 0.24384 0.51999 0.28124 0.51969 0.27941 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 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.218131 -0.224376 -0.219883 -0.238297 -0.197409 0.132926 0.018217 0.206424 -0.371661 -0.262835 0.030194 -0.512965 0.129370 0.359948 0.423533 -0.386187 -0.390909 -0.400770 -0.381370 0.260334 -0.228813 -0.229147 -0.235153 -0.238103 -0.210773 -0.241833 -0.242539 -0.269284 -0.266766 -0.506992 0.258007 0.267667 0.265364 0.243859 0.245833 0.242313 0.249953 0.238386 0.237552 0.236910 0.235883 0.234114 0.237253 0.234949 0.244899 0.216373 0.196525 0.188981 0.238756 0.198777 0.200898 0.00000 -14.06842 -14.02089 -10.03582 -10.02528 -9.97586 -9.97358 -9.97296 -9.96148 -9.95796 -9.95467 -9.95372 -9.94200 -9.94016 -9.93088 -9.92984 -9.92380 -9.92368 -9.92249 -9.92084 -9.92077 -9.91669 -9.91619 -9.91510 -9.91385 -9.91069 -1.01265 -0.99445 -0.94602 -0.94229 -0.93204 -0.84262 -0.82551 -0.79894 -0.78213 -0.76995 -0.73836 -0.71267 -0.69785 -0.69402 -0.68962 -0.68275 -0.64920 -0.63679 -0.62060 -0.60633 -0.56995 -0.56435 -0.55882 -0.55588 -0.54510 -0.51986 -0.51516 -0.50321 -0.48291 -0.46710 -0.46462 -0.45803 -0.45438 -0.43515 -0.43147 -0.42278 -0.42151 -0.41882 -0.41562 -0.40931 -0.40812 -0.40122 -0.39741 -0.38924 -0.38643 -0.38189 -0.38027 -0.37781 -0.36417 -0.36077 -0.35786 -0.35020 -0.34478 -0.34200 -0.33620 -0.32964 -0.32714 -0.32316 -0.31830 -0.31678 -0.30858 -0.30615 -0.30589 -0.29744 -0.28298 -0.27447 -0.27394 -0.26060 -0.25091 -0.24125 -0.23515 -0.23251 -0.22893 -0.21882 -0.21225 -0.21105 -0.12824 -0.07939 -0.05485 -0.05286 -0.04987 -0.04186 -0.03622 -0.01654 0.00137 0.03768 0.05204 0.07427 0.07490 0.07607 0.08186 0.08681 0.09010 0.09326 0.09422 0.10137 0.10637 0.11318 0.11472 0.11983 0.12299 0.12699 0.13193 0.13202 0.13451 0.13687 0.14095 0.14656 0.14739 0.15144 0.15389 0.16024 0.16563 0.16945 0.17260 0.17747 0.18220 0.18663 0.19366 0.19565 0.20127 0.20387 0.20528 0.21127 0.21446 0.21732 0.21828 0.22713 0.23148 0.24001 0.24111 0.24459 0.24896 0.25315 0.25880 0.26175 0.26641 0.27663 0.28503 0.29142 0.29259 0.29629 0.30235 0.30352 0.30598 0.31505 0.31984 0.32342 0.32492 0.32626 0.32888 0.33782 0.34256 0.34452 0.34715 0.35530 0.35653 0.35903 0.35956 0.36554 0.37097 0.37419 0.37840 0.38245 0.38824 0.38969 0.39752 0.40100 0.40752 0.40872 0.41340 0.41783 0.42005 0.42224 0.42632 0.42802 0.43745 0.44352 0.44700 0.44979 0.45354 0.46138 0.47296 0.48267 0.48817 0.48913 0.49955 0.50490 0.51675 0.52273 0.52787 0.54001 0.54559 0.55158 0.56819 0.57211 0.58683 0.59551 0.60286 0.60791 0.61634 0.62465 0.63178 0.63701 0.64316 0.65339 0.66130 0.66974 0.67268 0.67648 0.68588 0.69729 0.70702 0.71175 0.72679 0.73784 0.75805 0.76761 0.78690 0.79443 0.80804 0.81285 0.82258 0.83769 0.84468 0.86476 0.86794 0.87543 0.87758 0.89271 0.89779 0.90055 0.90923 0.91427 0.92671 0.93601 0.94128 0.94936 0.95585 0.97548 0.98018 0.98777 0.99586 1.00110 1.00654 1.01711 1.03290 1.04844 1.06928 1.07842 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13240 0.85927 0.95066 0.89902 1.16674 1.04558 1.20591 0.36343 0.24717 0.38838 1.13253 0.85916 0.97463 0.86131 1.29796 1.02560 1.05047 0.44309 0.22962 0.36824 1.13252 0.85915 0.97277 0.86775 1.10983 1.21893 1.05081 0.39454 0.38801 0.27158 1.13241 0.85938 0.94746 0.90765 1.10622 1.34761 0.95284 0.37351 0.47247 0.16726 1.15935 0.83086 0.83955 0.73213 0.99843 0.93320 1.09356 0.17128 0.07604 0.38031 1.15993 0.82995 0.90077 0.82319 1.13071 0.86134 0.86551 0.16188 -0.00971 0.25503 1.16047 0.82957 0.95575 0.77772 0.97532 0.89637 0.82179 0.17933 0.19161 0.21664 1.17441 0.81364 0.75648 0.48664 0.92248 0.90001 0.75370 -0.14540 -0.06959 0.18367 1.17429 0.81418 0.73623 0.64151 0.77034 0.96816 0.90431 0.05445 0.18446 0.10872 1.17431 0.81377 0.75457 0.48664 0.86039 0.91424 0.81771 0.07052 -0.02765 0.23193 1.17428 0.81384 0.74630 0.47458 0.87835 0.90979 0.84241 0.01655 -0.10002 0.20881 1.17423 0.81415 0.72632 0.67002 0.93351 0.87382 0.88489 0.18954 0.12398 0.10675 1.17446 0.81385 0.78357 0.24266 0.87129 0.85576 0.78387 0.10657 0.06239 0.16323 1.17432 0.81381 0.74718 0.48984 0.87443 0.82547 0.91135 -0.10082 0.15019 -0.19818 1.17433 0.81384 0.75164 0.45295 0.85528 0.88369 0.86858 0.04836 -0.13378 -0.05056 1.17440 0.81393 0.75396 0.56445 0.91559 0.78262 0.90858 0.10680 0.18788 0.16575 1.17439 0.81396 0.75334 0.56027 0.89254 0.79825 0.91898 0.06912 0.20901 0.20481 1.17439 0.81392 0.75349 0.58252 0.81840 0.94013 0.85148 0.17831 0.11500 0.17319 1.17439 0.81395 0.75332 0.55893 0.82968 0.91531 0.86559 0.20580 0.02418 0.23417 1.17468 0.81388 0.81163 0.23507 0.74438 0.87604 0.80039 0.12378 0.03112 0.08540 1.17441 0.81413 0.75550 0.52757 0.89338 0.79170 0.92124 0.01369 0.21575 0.11705 1.17441 0.81413 0.75531 0.53079 0.90243 0.78872 0.91494 0.10011 0.17696 0.07157 1.17441 0.81412 0.75417 0.53366 0.82626 0.91403 0.86558 0.20742 -0.01656 0.17516 1.17441 0.81413 0.75474 0.52590 0.82489 0.92453 0.85693 0.17049 0.07669 0.10810 1.17455 0.81355 0.78107 0.34158 0.88867 0.84194 0.80313 0.17659 0.19574 0.19939 1.17443 0.81414 0.75681 0.54579 0.91499 0.78725 0.89521 0.14623 0.20873 -0.00784 1.17443 0.81414 0.75573 0.54382 0.81391 0.93699 0.84780 0.13862 0.13280 0.08278 1.17440 0.81411 0.74883 0.62545 0.93145 0.70379 0.95746 0.11741 0.05294 0.13211 1.17440 0.81418 0.74531 0.61191 0.89955 0.95623 0.73711 0.12058 0.18863 0.01011 1.17437 0.81436 0.74896 0.65909 0.83192 0.94361 0.85404 0.13440 0.18870 0.14775 0.50501 0.22817 0.50683 0.21779 0.50697 0.24164 0.50487 0.25507 0.51493 0.22636 0.51464 0.22479 0.50941 0.19365 0.51634 0.23139 0.51519 0.25091 0.51505 0.24937 0.51563 0.25037 0.51574 0.25390 0.51517 0.25011 0.51570 0.25380 0.50790 0.23378 0.50899 0.27023 0.51023 0.28724 0.51140 0.30102 0.51364 0.24832 0.51226 0.28767 0.51223 0.28357 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 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.258571 -0.242611 -0.265896 -0.266809 -0.214693 0.021395 -0.004574 0.223956 -0.356655 -0.096426 0.035116 -0.497218 0.142353 0.312425 0.335685 -0.373963 -0.394672 -0.400821 -0.375316 0.303627 -0.224425 -0.229385 -0.248256 -0.230817 -0.216221 -0.235745 -0.241022 -0.257929 -0.258026 -0.497220 0.266818 0.275383 0.251384 0.240065 0.258708 0.260573 0.296940 0.252277 0.233904 0.235577 0.234000 0.230353 0.234720 0.230500 0.258316 0.220779 0.202529 0.187580 0.238037 0.200075 0.204198 0.00000 -1.67675357e+00 2.63386760e+00 3.11878304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2619 6.6946 0.7927 7.9756 -139.1286 -185.8051 -173.9633 18.5659 5.7591 -7.6005 27.1704 -19.5061 -7.6643 18.5659 5.7591 -7.6005 -158.0786 107.6249 -7.9838 -92.2878 115.5942 -10.9457 9.7545 14.9509 73.2759 -21.1193 -9616.1638 -5033.1571 -1598.2997 401.9734 353.0903 521.3765 -545.0524 250.1480 -387.4753 -2769.3500 -2004.5149 -1096.9114 -233.1419 114.3261 63.8137 0 -1352.4098256 6.957E-9 1.209E-5 20.2005266,-14.5023227,-5.6982039,13.8032814,4.2817641,-5.6507986 C01 [X(C23H21N3O4)] -1.6767536 2.6338676 0.3118783 @ 0.000001852 -0.000027352 0.000022807 -0.000003042 0.000020293 0.000005603 0.000008974 0.000001183 0.000004221 0.000001338 -0.000002866 0.000008919 -0.000034571 0.000033986 0.000024261 0.000024263 -0.000021959 -0.000001637 -0.000007384 -0.000001603 -0.000009756 0.000005190 -0.000004620 0.000003736 0.000019338 -0.000003730 -0.000010201 -0.000035904 -0.000017329 0.000004028 -0.000012219 0.000009047 -0.000005238 0.000001912 -0.000015790 0.000019149 0.000020807 -0.000035294 -0.000007239 0.000024779 -0.000012489 -0.000059867 0.000015969 0.000007479 0.000010130 -0.000002106 -0.000003450 0.000010989 -0.000008402 0.000006945 0.000015897 0.000004290 -0.000008559 -0.000015188 -0.000001481 0.000021458 0.000005735 -0.000008797 0.000020207 -0.000028291 0.000004635 0.000000034 -0.000004803 -0.000002140 0.000001338 0.000005064 0.000006341 0.000015816 -0.000002292 0.000000721 -0.000017594 -0.000015131 0.000021255 -0.000004767 0.000022735 0.000000361 0.000004982 -0.000005931 -0.000006436 -0.000005358 0.000008397 0.000005128 0.000021505 0.000016862 -0.000006710 0.000007357 0.000000546 -0.000009066 0.000000260 -0.000009228 -0.000003498 0.000004825 0.000008455 -0.000003793 -0.000002177 0.000002367 -0.000001836 0.000001389 -0.000003096 -0.000001050 0.000008042 0.000005924 -0.000000723 0.000007059 -0.000001270 -0.000000757 -0.000000855 0.000001844 -0.000001747 0.000007243 -0.000005342 -0.000006118 -0.000002190 -0.000004625 -0.000001471 0.000000279 -0.000003938 -0.000004018 -0.000001988 -0.000004116 0.000001497 0.000002982 -0.000004426 -0.000001955 0.000002191 0.000002921 -0.000003536 -0.000002923 -0.000005885 0.000001494 -0.000000424 -0.000006639 -0.000007850 -0.000004855 -0.000002732 0.000002534 -0.000001294 -0.000003389 0.000008761 0.000003152 -0.000000236 -0.000004042 -0.000001553 -0.000002205 -0.000004060 -0.000003494 0.000005524 0.000001523 -0.000004728 0.000001428 0.000001750 0.000000188 0.000005157 382.2637999999997 AuxInfo=1/0/N:30,26,27,21,22,23,24,16,17,18,19,12,9,29,28,25,14,15,11,20,8,10,13,7,6,5,3,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,27.1,28.1/rA:51OO1O1ONN2N1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6s8;s8;s9;s2s5s11;s8;s10;s14;s14;s15;s15;s1s3s12;s16;s17;s18;s19;s7s11;s21s22;s23s24;s1;s4s28;s4;s9;s9;s12;s12;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s28;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000149997 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.2637999999997 0 1 AuxInfo=1/0/N:30,26,27,21,22,23,24,16,17,18,19,12,9,29,28,25,14,15,11,20,8,10,13,7,6,5,3,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,27.1,28.1/rA:51OO1O1ONN2N1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6s8;s8;s9;s2s5s11;s8;s10;s14;s14;s15;s15;s1s3s12;s16;s17;s18;s19;s7s11;s21s22;s23s24;s1;s4s28;s4;s9;s9;s12;s12;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s28;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21371.inp" -scrdir="/scratch/" chk=000149997-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149997 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000142 0.000041 0.092693 0.024164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.786572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2787.4739192301 342 804 342 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C23H21N3O4 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 0 382.2637999999997 AuxInfo=1/0/N:30,26,27,21,22,23,24,16,17,18,19,12,9,29,28,25,14,15,11,20,8,10,13,7,6,5,3,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,27.1,28.1/rA:51OO1O1ONN2N1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6s8;s8;s9;s2s5s11;s8;s10;s14;s14;s15;s15;s1s3s12;s16;s17;s18;s19;s7s11;s21s22;s23s24;s1;s4s28;s4;s9;s9;s12;s12;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s28;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175997 0.1040575 0.0813450 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= 24753 NPrTT= 127953 LenC2= 20282 LenP2D= 61356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.90D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 327 327 327 327 327 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1351.88878736906 -1351.91808840288 -0.029301033819 -1351.95516977474 -0.037081371862 -1349.54005046421 2.415119310537 -1352.24055917056 -2.700508706358 -1352.00342902075 0.237130149816 -1352.33171385031 -0.328284829562 -1352.39434406126 -0.062630210952 -1352.40643187239 -0.012087811130 -1352.40947562065 -0.003043748259 -1352.40975093170 -0.000275311050 -1352.40978722824 -0.000036296534 -1352.40981188349 -0.000024655256 -1352.40981898553 -0.000007102042 -1352.40981328591 0.000005699621 -1352.40982544758 -0.000012161663 -1352.40982622126 -0.000000773683 -1352.40982626050 -0.000000039239 -1352.40982626276 -0.000000002263 -1352.40982626288 -0.000000000122 -1352.40982626300 -0.000000000116 -1352.40982626296 0.000000000040 -1352.40982626 22 1.345835260855e+03 -8.727788585164e+03 3.242069578815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374212 IEndB= 374212 NGot= 939524096 MDV= 939283831 LenX= 939283831 LenY= 939166426 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 8.41D+02 1.56D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 5.16D+02 6.34D+00. 153 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 2.65D+00 1.13D-01. 153 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.79D-03 4.98D-03. 120 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 5.84D-07 4.22D-05. 18 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 5.83D-11 1.02D-06. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 9.85D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 753 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.186 -5.715 335.110 -26.680 -18.030 199.877 605.876 -10.390 682.719 -80.166 -69.194 396.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12041.200S 2017-07-24T14:57:55.000+02:00 -18.80933 -18.76897 -18.76504 -18.75065 -14.10311 -14.06844 -14.02089 -10.03582 -10.02527 -9.97587 -9.97358 -9.97296 -9.96148 -9.95796 -9.95467 -9.95373 -9.94200 -9.94015 -9.93088 -9.92984 -9.92381 -9.92368 -9.92249 -9.92084 -9.92078 -9.91670 -9.91619 -9.91510 -9.91385 -9.91069 -1.01264 -0.99445 -0.94602 -0.94228 -0.93203 -0.84262 -0.82552 -0.79894 -0.78213 -0.76996 -0.73836 -0.71266 -0.69785 -0.69402 -0.68961 -0.68275 -0.64920 -0.63678 -0.62060 -0.60633 -0.56995 -0.56434 -0.55881 -0.55588 -0.54510 -0.51986 -0.51516 -0.50321 -0.48292 -0.46710 -0.46462 -0.45803 -0.45437 -0.43515 -0.43147 -0.42278 -0.42151 -0.41882 -0.41562 -0.40931 -0.40812 -0.40121 -0.39740 -0.38923 -0.38643 -0.38189 -0.38027 -0.37781 -0.36417 -0.36077 -0.35786 -0.35020 -0.34478 -0.34200 -0.33620 -0.32964 -0.32714 -0.32316 -0.31829 -0.31678 -0.30858 -0.30615 -0.30589 -0.29744 -0.28298 -0.27447 -0.27394 -0.26060 -0.25091 -0.24125 -0.23515 -0.23252 -0.22893 -0.21882 -0.21225 -0.21105 -0.12824 -0.07940 -0.05484 -0.05286 -0.04987 -0.04186 -0.03622 -0.01653 0.00137 0.03768 0.05205 0.07427 0.07491 0.07607 0.08186 0.08681 0.09010 0.09327 0.09422 0.10137 0.10639 0.11318 0.11472 0.11983 0.12300 0.12699 0.13193 0.13202 0.13451 0.13688 0.14095 0.14657 0.14739 0.15143 0.15390 0.16025 0.16563 0.16946 0.17261 0.17748 0.18219 0.18664 0.19366 0.19562 0.20127 0.20387 0.20529 0.21131 0.21448 0.21733 0.21830 0.22718 0.23153 0.24002 0.24114 0.24461 0.24898 0.25317 0.25880 0.26176 0.26640 0.27664 0.28506 0.29146 0.29259 0.29631 0.30237 0.30353 0.30600 0.31506 0.31985 0.32342 0.32492 0.32627 0.32890 0.33782 0.34254 0.34451 0.34715 0.35529 0.35653 0.35903 0.35957 0.36556 0.37096 0.37422 0.37839 0.38246 0.38827 0.38971 0.39752 0.40099 0.40757 0.40873 0.41340 0.41784 0.42005 0.42225 0.42633 0.42801 0.43745 0.44350 0.44701 0.44978 0.45355 0.46138 0.47293 0.48268 0.48818 0.48911 0.49953 0.50489 0.51676 0.52272 0.52788 0.53998 0.54558 0.55155 0.56822 0.57211 0.58683 0.59548 0.60287 0.60791 0.61632 0.62466 0.63178 0.63706 0.64314 0.65338 0.66131 0.66975 0.67262 0.67648 0.68590 0.69727 0.70702 0.71176 0.72679 0.73782 0.75806 0.76760 0.78693 0.79443 0.80804 0.81284 0.82256 0.83771 0.84466 0.86478 0.86794 0.87545 0.87758 0.89272 0.89778 0.90054 0.90924 0.91427 0.92670 0.93603 0.94127 0.94934 0.95587 0.97550 0.98019 0.98778 0.99586 1.00110 1.00654 1.01711 1.03290 1.04846 1.06928 1.07846 1.08217 1.09712 1.10070 1.10806 1.11551 1.11739 1.13036 1.14743 1.15285 1.16609 1.18030 1.18449 1.20048 1.21055 1.22492 1.23479 1.25385 1.26973 1.28798 1.31411 1.34990 1.37493 1.37927 1.43016 1.45613 1.49618 1.51745 1.53123 1.70058 1.70841 1.71860 1.78178 22.25034 22.40237 22.41149 22.44438 22.46846 22.52063 22.53996 22.54238 22.55180 22.55350 22.56162 22.59843 22.60046 22.61150 22.63583 22.63896 22.66059 22.66754 22.68232 22.69536 22.74761 22.76427 22.77916 31.42466 31.49072 31.54013 41.51061 41.52209 41.55157 41.55827 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 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.258588 -0.242695 -0.265880 -0.266820 -0.214780 0.021189 -0.004573 0.223979 -0.356601 -0.096105 0.035189 -0.497286 0.142543 0.312813 0.335476 -0.374252 -0.394755 -0.400644 -0.375318 0.303564 -0.224380 -0.229419 -0.248213 -0.230853 -0.216241 -0.235756 -0.241029 -0.257868 -0.258089 -0.497167 0.266811 0.275368 0.251395 0.240078 0.258733 0.260531 0.296908 0.252221 0.233875 0.235598 0.233977 0.230361 0.234706 0.230509 0.258297 0.220773 0.202556 0.187583 0.238013 0.200068 0.204199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.258588 -0.242695 -0.265880 -0.266820 -0.214780 0.021189 -0.004573 0.223979 0.185579 -0.096105 0.035189 -0.005813 0.142543 0.312813 0.335476 -0.115519 -0.134223 -0.103736 -0.123097 0.303564 0.009495 0.006179 -0.014236 -0.000493 -0.216241 -0.001050 -0.010520 0.221202 0.132050 0.145113 0.00000 1.85373872e+00 2.51695817e+00 2.73685413e-01 3.37186333e+02 -5.71481646e+00 3.35110087e+02 -2.66804700e+01 -1.80295201e+01 1.99876799e+02 -5.9598 -2.4760 -0.0008 -0.0006 0.0005 5.1094 11.0169 14.2517 27.6964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8189 14.0841 27.6652 33.1376 43.1313 54.9212 57.2251 66.5220 68.1263 74.2856 77.9010 82.3725 104.1811 115.0975 136.9430 153.9475 172.8755 190.4478 211.2856 221.2985 236.4488 245.0161 259.5499 268.1843 286.7974 300.9138 312.3070 352.1937 374.7021 400.2909 406.3647 408.3843 422.0886 435.3179 458.8126 471.3203 490.9711 501.4012 538.1293 566.0846 581.6474 597.7265 612.8846 618.1047 633.6406 653.3322 674.9544 687.6696 694.9721 702.7529 707.0156 754.0188 771.1143 780.7767 788.7612 804.1280 810.9371 854.6523 859.4137 866.8456 905.2008 916.6678 930.2712 935.6621 961.7244 975.7723 980.0329 985.6288 988.5614 989.6251 995.9008 1000.4336 1003.3568 1022.2207 1024.6086 1030.1263 1050.2746 1064.3793 1073.8268 1087.7082 1089.6675 1108.1458 1121.6851 1122.9133 1157.7188 1170.4319 1174.6629 1176.7314 1189.5998 1195.6036 1198.3606 1202.0689 1230.0378 1248.3829 1253.0468 1289.2078 1307.8146 1317.2909 1325.2910 1330.8468 1351.7911 1363.1849 1371.2048 1375.2326 1380.0680 1389.7741 1416.8471 1432.7126 1437.8212 1441.5102 1447.1989 1454.4935 1458.2158 1459.8336 1465.3099 1477.5878 1480.9604 1489.7847 1522.7916 1583.5906 1585.2206 1604.6984 1609.7987 1612.1479 1638.5557 2177.7500 2917.3074 2927.4705 2974.0146 2997.8482 3017.6604 3019.0276 3042.7799 3086.4739 3101.5010 3107.4527 3118.0015 3126.7542 3131.5938 3136.2260 3138.2036 3147.2883 3148.2666 3155.5338 3158.4646 3167.3010 3171.1327 5.2770 4.9367 5.6913 4.3164 4.6636 4.7367 4.2896 4.7060 4.4905 4.4695 5.7738 4.6131 6.3001 4.4538 6.2841 5.1266 4.8256 3.7480 4.5960 1.5320 7.1533 5.3255 3.4882 2.3889 5.2794 3.0653 6.9393 3.6609 4.0931 3.0898 3.0696 4.6394 3.7599 5.3487 8.4276 7.5502 3.0006 3.8729 4.5336 7.4386 4.3218 8.4226 6.4554 6.6257 5.9689 3.0432 6.2338 7.0042 7.0120 1.8112 1.7124 2.5015 2.2405 2.9087 4.2179 3.5539 5.1169 1.2433 1.2457 3.8301 4.9336 5.4855 1.4056 1.4294 2.9834 2.6614 1.4327 1.5094 5.8496 4.0812 2.6322 1.3248 1.3169 2.9392 2.6727 2.1543 2.7699 2.6064 2.5172 1.6783 1.7424 1.7185 1.9119 2.8514 1.4347 2.2211 1.0850 1.0557 4.0888 1.1169 1.1294 1.1321 2.2787 3.4704 1.1706 1.5928 4.6578 1.4791 1.3949 1.2647 1.3330 2.3478 1.9800 6.3532 5.3299 1.4822 3.6913 2.2933 1.1661 1.0899 2.9081 1.0810 1.0527 1.0742 1.2015 1.0675 2.3002 2.4987 8.4280 5.9202 6.0033 9.2051 6.1843 6.6466 10.2635 12.6361 1.0507 1.0412 1.1012 1.1027 1.0589 1.0625 1.0608 1.1070 1.0993 1.0969 1.1045 1.0849 1.0850 1.0883 1.0880 1.0930 1.0926 1.0967 1.0969 1.1015 1.1018 0.0003 0.0006 0.0026 0.0028 0.0051 0.0084 0.0083 0.0123 0.0123 0.0145 0.0206 0.0184 0.0403 0.0348 0.0694 0.0716 0.0850 0.0801 0.1209 0.0442 0.2356 0.1884 0.1385 0.1012 0.2559 0.1635 0.3988 0.2675 0.3386 0.2917 0.2986 0.4559 0.3947 0.5972 1.0453 0.9882 0.4262 0.5737 0.7735 1.4044 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