Gaussian 09 GINC-KIMIK2070 CBGUSER 000044276 EM64L-G09RevD.01 11-May-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 276.24609999999984 0 1 AuxInfo=1/0/N:21,13,8,4,23,22,17,1,20,12,14,19,18,16,9,10,3,15,5,7,11,2,6/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:45CC3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;;s6;s4;s2s7;s5s6;s6;s3;s8;s5;s11;s7;s12s14;s15s16;s11;s15;s13;s19;s20s22;s1;s1;s4;s4;s8;s8;s9;s10;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24926.inp" -scrdir="/scratch/" chk=000044276.chk nprocshared=4 mem=3GB #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 000044276 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 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 1 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 1.0078250 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 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 (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 1 1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 3 4 24 25 3 5 9 12 8 26 27 10 14 7 10 11 9 16 13 28 29 30 31 15 19 17 32 21 33 34 17 35 18 20 18 36 37 38 22 39 23 40 41 42 43 23 44 45 1.4975 1.5371 1.0955 1.0999 1.4056 1.4065 1.4013 1.3947 1.5318 1.0972 1.0978 1.408 1.4057 1.4164 1.4185 1.4409 1.4059 1.3975 1.5291 1.0967 1.0967 1.0877 1.0886 1.4193 1.4179 1.3909 1.0869 1.5204 1.0962 1.0963 1.395 1.0882 1.3966 1.4054 1.3908 1.0884 1.0861 1.0884 1.3976 1.0868 1.3912 1.0886 1.0946 1.0945 1.0947 1.3861 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 24 3 3 5 1 1 2 1 1 1 8 8 26 2 2 10 7 7 10 6 6 9 4 4 4 13 13 28 2 2 7 5 5 6 6 6 15 3 3 17 8 8 8 21 21 33 5 5 17 11 11 18 7 7 18 12 12 14 15 15 16 11 11 22 15 15 23 13 13 13 41 41 42 19 19 23 20 20 22 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 4 24 25 24 25 25 5 9 9 2 12 12 8 26 27 26 27 27 10 14 14 10 11 11 9 16 16 13 28 29 28 29 29 7 30 30 6 31 31 15 19 19 17 32 32 21 33 34 33 34 34 17 35 35 18 20 20 18 36 36 14 37 37 16 38 38 22 39 39 23 40 40 41 42 43 42 43 43 23 44 44 22 45 45 114.1893 111.8639 108.3376 110.7644 107.9433 103.0319 119.4574 121.6334 118.9092 122.0531 117.2539 120.693 112.9013 109.5081 109.2987 109.3237 109.1774 106.4239 119.1589 119.1727 121.6683 116.6413 119.1809 124.1778 120.6555 119.9447 119.3998 111.2225 109.536 109.4205 109.746 109.6259 107.2016 121.7049 121.0374 117.2507 122.9302 117.2388 119.831 119.2262 124.201 116.5727 119.921 121.0215 119.0571 111.4879 109.8449 109.8855 109.2412 109.0492 107.2304 120.8124 120.4752 118.7124 119.9058 120.6568 119.4374 120.9284 120.7477 118.3239 119.9435 120.0767 119.9798 120.814 120.7307 118.4552 122.2108 121.1483 116.6408 121.021 120.5421 118.4369 111.01 110.2644 110.9806 108.0778 108.3158 108.0864 119.9853 119.9148 120.0999 119.5533 120.1785 120.2682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 24 24 25 25 3 3 3 24 24 24 25 25 25 5 5 9 9 3 3 9 9 3 3 5 5 1 1 2 2 1 1 1 26 26 26 27 27 27 2 2 14 14 2 2 10 10 10 10 11 11 7 7 11 11 7 7 10 10 6 6 16 16 6 6 9 9 4 4 4 28 28 28 29 29 29 6 6 19 19 6 6 15 15 3 3 32 32 8 8 8 33 33 33 34 34 34 5 5 35 35 11 11 20 20 11 11 18 18 7 7 36 36 11 11 39 39 15 15 40 40 19 19 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 21 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 2 12 2 12 2 12 8 26 27 8 26 27 8 26 27 1 12 1 12 10 14 10 14 7 30 7 30 17 32 17 32 13 28 29 13 28 29 13 28 29 6 31 6 31 17 35 17 35 9 16 9 16 5 31 5 31 15 19 15 19 2 30 2 30 18 36 18 36 21 33 34 21 33 34 21 33 34 18 20 18 20 22 39 22 39 14 37 14 37 41 42 43 41 42 43 41 42 43 12 37 12 37 16 38 16 38 23 40 23 40 15 38 15 38 23 44 23 44 22 45 22 45 20 45 20 45 -90.0153 89.995 36.7844 -143.2053 149.6746 -30.3151 -177.1218 60.8214 -55.4024 55.5109 -66.5459 177.2303 -56.5917 -178.6485 65.1278 -179.9922 -0.0029 0.0188 -179.9919 -179.9959 0.0108 -0.0066 -179.9999 -179.9966 0.9979 0.0143 -178.9912 179.9875 -0.2211 -0.0023 179.7891 178.9454 -59.5642 57.6829 -58.8942 62.5963 179.8433 57.1575 178.648 -64.1049 -0.0044 -179.9974 179.9888 -0.0043 -0.0137 -179.9899 179.9931 0.0169 0.0 -179.9901 179.9981 0.008 0.0076 -179.9995 -179.9903 0.0025 -0.006 179.9967 179.9919 -0.0054 -0.011 179.0305 179.9791 -0.9794 -0.0082 179.9967 -179.9984 0.0066 -178.4236 60.3381 -57.3998 60.2086 -61.0298 -178.7677 -57.2814 -178.5197 63.7424 0.0042 179.9948 -179.9983 -0.0077 179.9934 0.0041 -0.0039 -179.9932 -0.0005 179.9442 -179.796 0.1487 60.3369 -179.9183 -60.1817 -178.074 -58.3291 61.4075 -61.1737 58.5712 178.3077 0.0086 -179.9362 179.9852 0.0404 -0.0043 179.9995 -179.995 0.0087 0.0143 -179.9955 -179.995 -0.0048 0.0063 -179.9974 -179.9985 -0.0022 0.0093 179.9966 179.9991 -0.0137 -0.0089 179.9973 -179.9993 0.0069 -0.0028 179.9911 -179.99 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 268 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13812 LenP2D= 43245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.79D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00343 0.00378 0.00491 0.00643 0.01583 0.01626 0.01775 0.01819 0.01898 0.01941 0.01947 0.01960 0.01997 0.01998 0.02009 0.02029 0.02044 0.02061 0.02073 0.02080 0.02109 0.02142 0.02155 0.02160 0.02171 0.02180 0.02182 0.02189 0.02202 0.02241 0.02353 0.03470 0.03498 0.03550 0.04223 0.04749 0.04790 0.04860 0.05281 0.05546 0.05613 0.08286 0.08425 0.08440 0.09433 0.12214 0.12271 0.12283 0.13032 0.13697 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16031 0.16066 0.16134 0.21366 0.21922 0.21937 0.22001 0.22081 0.22305 0.22415 0.22714 0.23127 0.23617 0.24045 0.24416 0.24647 0.24850 0.25000 0.25048 0.25773 0.28692 0.29274 0.29536 0.30432 0.33042 0.33641 0.33949 0.34001 0.34020 0.34058 0.34086 0.34102 0.34186 0.34276 0.34293 0.34367 0.34965 0.34981 0.34994 0.35005 0.35025 0.35109 0.35178 0.35238 0.35266 0.35290 0.35334 0.37374 0.37979 0.38610 0.40499 0.40781 0.41609 0.42468 0.42671 0.43198 0.43728 0.44329 0.44924 0.45113 0.45131 0.45570 0.45727 0.45857 0.45989 0.46637 0.47349 0.48943 RFO step: Lambda=-5.81370097D-08. 1 2 3 0.00165085 0.00000135 0.00000000 0.00000109 0.00000005 0.00000005 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 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 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 2.87554 2.94037 2.09417 2.09219 2.74394 2.75279 2.68592 2.64353 2.91856 2.09396 2.09476 2.68870 2.71627 2.75080 2.66303 2.78248 2.66878 2.74060 2.92137 2.09905 2.09847 2.07050 2.07014 2.72358 2.69572 2.70883 2.07276 2.91779 2.09581 2.09587 2.62990 2.07190 2.74273 2.69705 2.60411 2.07206 2.07030 2.07199 2.65311 2.06813 2.64912 2.07243 2.09097 2.08913 2.09110 2.68766 2.07026 2.06993 1.97604 1.93687 1.90391 1.89874 1.88954 1.85422 2.08399 2.14678 2.05241 2.12003 2.09121 2.07151 1.96777 1.91382 1.89838 1.91363 1.91361 1.85304 2.08849 2.08373 2.11097 2.05506 2.07838 2.14974 2.09547 2.08402 2.10369 1.97424 1.91119 1.90919 1.90583 1.90641 1.85305 2.13585 2.08792 2.05940 2.13904 2.04503 2.09911 2.08051 2.14347 2.05920 2.12857 2.07804 2.07657 1.97169 1.90518 1.90504 1.91255 1.91180 1.85384 2.09971 2.07657 2.10690 2.09110 2.09071 2.10138 2.11627 2.06298 2.10393 2.09876 2.08378 2.10065 2.11607 2.06254 2.10457 2.12007 2.09403 2.06908 2.11205 2.07247 2.09866 1.93689 1.94616 1.93790 1.88123 1.87782 1.88103 2.09932 2.09151 2.09235 2.08501 2.10180 2.09638 -1.36534 1.74418 0.77567 -2.39800 2.81273 -0.36094 -3.12236 1.02342 -0.99600 0.99880 -1.13861 3.12516 -1.00911 3.13666 1.11725 3.09514 -0.01472 -0.04876 3.12456 -3.13621 0.00722 0.00757 -3.13219 3.13925 -0.00799 -0.00462 3.13133 -3.09783 0.04038 0.01257 -3.13240 -3.14004 -1.01011 1.01393 -1.00252 1.12740 -3.13174 1.02542 -3.12784 -1.10380 -0.00227 3.14105 3.13745 -0.00240 0.00288 -3.14090 -3.13685 0.00256 0.00893 -3.13347 -3.13525 0.00553 -0.00598 3.13382 3.13831 -0.00507 -0.00503 3.13519 3.13383 -0.00914 -0.00367 -3.13971 3.13874 0.00271 -0.00233 3.13913 3.13845 -0.00328 -3.13016 1.02056 -0.99875 1.02010 -1.11236 -3.13168 -0.99939 -3.13185 1.13202 0.00134 -3.14080 -3.13894 0.00210 3.14129 -0.00181 -0.00167 3.13842 -0.00251 3.13979 -3.14073 0.00157 1.04518 -3.14048 -1.04253 -3.10968 -1.01216 1.08580 -1.08243 1.01509 3.11305 -0.00541 3.13547 3.13841 -0.00390 0.00196 -3.14068 -3.13908 0.00146 -0.00108 3.14080 3.13996 -0.00134 -0.00148 3.14119 3.14025 -0.00027 0.00016 3.14125 -3.13995 0.00114 -0.00046 -3.14149 3.14084 -0.00019 0.00093 -3.14122 -3.14016 0.00087 0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 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0.00030 0.00009 0.00035 0.00001 0.00027 -0.00019 -0.00011 -0.00015 -0.00017 -0.00009 -0.00013 -0.00022 -0.00014 -0.00018 0.00015 -0.00011 -0.00010 -0.00035 0.00003 -0.00001 0.00026 0.00023 0.00006 -0.00007 -0.00018 -0.00032 -0.00005 -0.00022 0.00020 0.00003 -0.00026 -0.00029 -0.00031 -0.00029 -0.00031 -0.00034 -0.00044 -0.00047 -0.00049 -0.00013 0.00012 -0.00010 0.00015 0.00004 -0.00012 0.00000 -0.00016 0.00017 0.00029 0.00001 0.00013 -0.00008 -0.00034 0.00008 -0.00017 -0.00025 -0.00029 -0.00042 -0.00046 -0.00004 0.00010 -0.00016 -0.00002 0.00010 -0.00003 0.00022 0.00009 -0.00026 -0.00024 -0.00022 -0.00021 -0.00019 -0.00017 -0.00021 -0.00019 -0.00017 0.00015 0.00006 0.00019 0.00010 -0.00004 -0.00014 -0.00008 -0.00019 -0.00017 0.00001 -0.00001 0.00018 -0.00013 -0.00012 -0.00011 -0.00017 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 0.00005 -0.00014 0.00021 0.00002 0.00008 0.00009 0.00017 0.00018 -0.00004 -0.00001 -0.00013 -0.00011 -0.00020 -0.00022 -0.00007 -0.00009 -0.00001 -0.00005 0.00010 0.00005 -0.00005 -0.00003 -0.00007 -0.00006 0.00007 0.00006 0.00012 0.00010 0.00004 -0.00004 0.00008 -0.00002 0.00007 0.00014 0.00001 0.00002 0.00008 0.00001 0.00003 -0.00003 0.00002 0.00008 -0.00002 0.00005 0.00000 -0.00002 0.00004 0.00002 0.00002 0.00001 0.00000 0.00012 -0.00003 0.00000 0.00002 0.00005 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00007 -0.00006 -0.00008 0.00003 0.00001 0.00003 0.00000 0.00004 -0.00004 0.00007 -0.00004 -0.00002 -0.00005 0.00001 0.00019 -0.00004 -0.00005 -0.00006 -0.00001 -0.00003 0.00005 0.00001 0.00002 -0.00003 -0.00004 -0.00005 0.00009 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00005 0.00001 -0.00006 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00007 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00005 -0.00005 -0.00004 0.00009 0.00004 0.00006 -0.00010 0.00001 0.00006 -0.00007 0.00005 0.00003 -0.00008 0.00003 -0.00002 -0.00002 0.00004 -0.00007 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00173 -0.00148 -0.00168 -0.00144 -0.00174 -0.00149 -0.00048 -0.00041 -0.00044 -0.00048 -0.00040 -0.00044 -0.00053 -0.00045 -0.00049 0.00033 0.00009 0.00013 -0.00011 -0.00013 -0.00017 0.00006 0.00002 0.00021 0.00003 0.00000 -0.00018 -0.00015 -0.00023 0.00009 0.00001 -0.00041 -0.00043 -0.00045 -0.00046 -0.00048 -0.00050 -0.00059 -0.00060 -0.00063 -0.00010 0.00015 -0.00005 0.00019 0.00007 -0.00014 0.00003 -0.00018 0.00001 0.00013 -0.00013 -0.00002 0.00006 -0.00019 0.00021 -0.00004 -0.00010 -0.00007 -0.00025 -0.00022 -0.00004 0.00014 -0.00016 0.00002 0.00013 0.00001 0.00025 0.00013 -0.00019 -0.00017 -0.00017 -0.00016 -0.00013 -0.00014 -0.00017 -0.00014 -0.00015 0.00010 0.00006 0.00007 0.00003 -0.00005 -0.00009 -0.00003 -0.00006 -0.00020 -0.00002 -0.00012 0.00006 -0.00011 -0.00009 -0.00009 -0.00015 -0.00012 -0.00012 -0.00011 -0.00009 -0.00009 0.00011 -0.00007 0.00033 0.00015 0.00001 0.00007 0.00005 0.00011 -0.00001 -0.00001 -0.00005 -0.00005 -0.00013 -0.00019 0.00000 -0.00006 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00003 0.00005 0.00005 0.00007 2.87558 2.94032 2.09425 2.09218 2.74401 2.75292 2.68593 2.64355 2.91863 2.09398 2.09479 2.68867 2.71629 2.75089 2.66302 2.78253 2.66878 2.74058 2.92142 2.09907 2.09848 2.07051 2.07015 2.72370 2.69569 2.70883 2.07278 2.91785 2.09583 2.09589 2.62990 2.07191 2.74270 2.69705 2.60412 2.07208 2.07032 2.07201 2.65312 2.06815 2.64913 2.07245 2.09099 2.08916 2.09112 2.68769 2.07028 2.06995 1.97612 1.93681 1.90382 1.89877 1.88955 1.85424 2.08399 2.14683 2.05237 2.12010 2.09117 2.07149 1.96772 1.91383 1.89858 1.91360 1.91356 1.85298 2.08848 2.08369 2.11101 2.05507 2.07840 2.14971 2.09543 2.08398 2.10378 1.97428 1.91115 1.90918 1.90582 1.90642 1.85305 2.13590 2.08793 2.05934 2.13907 2.04502 2.09909 2.08050 2.14349 2.05919 2.12860 2.07797 2.07661 1.97168 1.90516 1.90503 1.91254 1.91183 1.85386 2.09974 2.07659 2.10685 2.09105 2.09067 2.10147 2.11631 2.06305 2.10383 2.09877 2.08383 2.10058 2.11612 2.06258 2.10448 2.12011 2.09401 2.06907 2.11210 2.07240 2.09869 1.93688 1.94616 1.93787 1.88126 1.87782 1.88105 2.09932 2.09147 2.09240 2.08499 2.10177 2.09643 -1.36706 1.74269 0.77399 -2.39944 2.81099 -0.36244 -3.12284 1.02301 -0.99644 0.99833 -1.13901 3.12472 -1.00964 3.13621 1.11676 3.09548 -0.01463 -0.04864 3.12444 -3.13634 0.00704 0.00763 -3.13216 3.13945 -0.00796 -0.00462 3.13115 -3.09798 0.04015 0.01266 -3.13239 -3.14045 -1.01054 1.01348 -1.00298 1.12693 -3.13224 1.02483 -3.12845 -1.10443 -0.00237 3.14120 3.13740 -0.00222 0.00295 -3.14104 -3.13682 0.00237 0.00894 -3.13335 -3.13538 0.00552 -0.00592 3.13363 3.13852 -0.00511 -0.00512 3.13512 3.13358 -0.00936 -0.00371 -3.13957 3.13858 0.00272 -0.00220 3.13914 3.13870 -0.00315 -3.13036 1.02040 -0.99893 1.01994 -1.11249 -3.13182 -0.99956 -3.13199 1.13188 0.00144 -3.14074 -3.13887 0.00214 3.14123 -0.00190 -0.00169 3.13836 -0.00271 3.13978 -3.14085 0.00164 1.04507 -3.14057 -1.04261 -3.10983 -1.01228 1.08568 -1.08255 1.01500 3.11296 -0.00529 3.13540 3.13874 -0.00376 0.00198 -3.14061 -3.13903 0.00157 -0.00109 3.14079 3.13992 -0.00139 -0.00161 3.14100 3.14025 -0.00033 0.00015 3.14123 -3.13992 0.00115 -0.00049 -3.14153 3.14082 -0.00023 0.00097 -3.14117 -3.14011 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.008506 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180652e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 3 4 24 25 3 5 9 12 8 26 27 10 14 7 10 11 9 16 13 28 29 30 31 15 19 17 32 21 33 34 17 35 18 20 18 36 37 38 22 39 23 40 41 42 43 23 44 45 1.5217 1.556 1.1082 1.1071 1.452 1.4567 1.4213 1.3989 1.5444 1.1081 1.1085 1.4228 1.4374 1.4557 1.4092 1.4724 1.4123 1.4503 1.5459 1.1108 1.1105 1.0957 1.0955 1.4413 1.4265 1.4335 1.0969 1.544 1.1091 1.1091 1.3917 1.0964 1.4514 1.4272 1.378 1.0965 1.0956 1.0964 1.404 1.0944 1.4019 1.0967 1.1065 1.1055 1.1066 1.4223 1.0955 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 24 3 3 5 1 1 2 1 1 1 8 8 26 2 2 10 7 7 10 6 6 9 4 4 4 13 13 28 2 2 7 5 5 6 6 6 15 3 3 17 8 8 8 21 21 33 5 5 17 11 11 18 7 7 18 12 12 14 15 15 16 11 11 22 15 15 23 13 13 13 41 41 42 19 19 23 20 20 22 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 4 24 25 24 25 25 5 9 9 2 12 12 8 26 27 26 27 27 10 14 14 10 11 11 9 16 16 13 28 29 28 29 29 7 30 30 6 31 31 15 19 19 17 32 32 21 33 34 33 34 34 17 35 35 18 20 20 18 36 36 14 37 37 16 38 38 22 39 39 23 40 40 41 42 43 42 43 43 23 44 44 22 45 45 113.2189 110.9746 109.0857 108.7897 108.2627 106.239 119.4039 123.0015 117.5945 121.4688 119.8175 118.6889 112.745 109.6538 108.7693 109.6431 109.6417 106.1715 119.6616 119.3889 120.9494 117.7464 119.0824 123.171 120.0614 119.4058 120.5327 113.1155 109.5034 109.3885 109.1959 109.2291 106.1719 122.3753 119.6291 117.9949 122.5581 117.1719 120.2699 119.2044 122.812 117.9835 121.9581 119.0631 118.9786 112.9694 109.1586 109.1508 109.5809 109.5383 106.2174 120.3047 118.9785 120.7167 119.811 119.7888 120.4002 121.2535 118.2003 120.5462 120.2502 119.3915 120.3583 121.2421 118.175 120.5829 121.4713 119.979 118.5497 121.0117 118.7439 120.2444 110.9754 111.507 111.0336 107.7867 107.591 107.7753 120.2823 119.8349 119.8827 119.4622 120.4241 120.1137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 24 24 25 25 3 3 3 24 24 24 25 25 25 5 5 9 9 3 3 9 9 3 3 5 5 1 1 2 2 1 1 1 26 26 26 27 27 27 2 2 14 14 2 2 10 10 10 10 11 11 7 7 11 11 7 7 10 10 6 6 16 16 6 6 9 9 4 4 4 28 28 28 29 29 29 6 6 19 19 6 6 15 15 3 3 32 32 8 8 8 33 33 33 34 34 34 5 5 35 35 11 11 20 20 11 11 18 18 7 7 36 36 11 11 39 39 15 15 40 40 19 19 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 21 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 2 12 2 12 2 12 8 26 27 8 26 27 8 26 27 1 12 1 12 10 14 10 14 7 30 7 30 17 32 17 32 13 28 29 13 28 29 13 28 29 6 31 6 31 17 35 17 35 9 16 9 16 5 31 5 31 15 19 15 19 2 30 2 30 18 36 18 36 21 33 34 21 33 34 21 33 34 18 20 18 20 22 39 22 39 14 37 14 37 41 42 43 41 42 43 41 42 43 12 37 12 37 16 38 16 38 23 40 23 40 15 38 15 38 23 44 23 44 22 45 22 45 20 45 20 -78.228 99.9339 44.4427 -137.3954 161.1575 -20.6806 -178.8978 58.6374 -57.0666 57.2273 -65.2375 179.0585 -57.8176 179.7176 64.0137 177.3387 -0.8434 -2.7939 179.024 -179.6917 0.4135 0.4337 -179.4611 179.8656 -0.4578 -0.2647 179.4118 -177.4927 2.3139 0.7202 -179.4733 -179.911 -57.8752 58.0938 -57.4402 64.5955 -179.4354 58.752 -179.2122 -63.2432 -0.1302 179.9692 179.7629 -0.1377 0.1651 -179.9601 -179.7283 0.1465 0.5117 -179.5348 -179.6366 0.3169 -0.3428 179.5548 179.8121 -0.2903 -0.288 179.6331 179.5552 -0.5237 -0.2104 -179.8919 179.8366 0.1551 -0.1334 179.859 179.8199 -0.1877 -179.3451 58.474 -57.2242 58.4472 -63.7337 -179.432 -57.2606 -179.4415 64.8602 0.0769 -179.9545 -179.8481 0.1205 179.9825 -0.1037 -0.0954 179.8184 -0.1439 179.8969 -179.9506 0.0902 59.8844 -179.9365 -59.7323 -178.1717 -57.9926 62.2116 -62.0188 58.1603 178.3645 -0.3097 179.649 179.8177 -0.2236 0.1126 -179.9477 -179.8559 0.0839 -0.0617 179.9546 179.9067 -0.0769 -0.0847 179.977 179.9231 -0.0153 0.0091 179.9806 -179.906 0.0655 -0.0265 -179.9941 179.9569 -0.0107 0.0534 -179.9789 -179.918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.24609999999984 AuxInfo=1/0/N:21,13,8,4,23,22,17,1,20,12,14,19,18,16,9,10,3,15,5,7,11,2,6/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:45CC3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;;s6;s4;s2s7;s5s6;s6;s3;s8;s5;s11;s7;s12s14;s15s16;s11;s15;s13;s19;s20s22;s1;s1;s4;s4;s8;s8;s9;s10;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.540146 0.000000 1.497500 1.405595 0.000000 1.537095 3.412021 2.547843 0.000000 3.818782 1.406488 2.428650 4.641437 0.000000 5.227039 2.864633 4.270198 5.869605 2.483153 0.000000 4.341792 2.451705 3.742303 4.919057 2.820309 1.416413 0.000000 2.557680 4.780580 3.905432 1.531836 6.086452 7.121577 6.011140 0.000000 2.936280 1.401320 2.450618 3.609523 2.418160 2.452201 1.405863 4.745327 0.000000 4.967129 2.426986 3.710576 5.706685 1.407957 1.418535 2.412542 7.106687 2.769922 0.000000 6.624866 4.304990 5.710577 7.207068 3.820404 1.440942 2.464298 8.403595 3.758992 2.526870 0.000000 2.469958 2.433586 1.394736 3.339750 2.809312 5.119128 4.885268 4.657609 3.722981 4.217174 6.536495 0.000000 3.908166 5.853675 5.072900 2.525964 7.077830 8.002793 6.914324 1.529106 5.767483 8.029923 9.212152 5.732526 0.000000 4.279369 2.425206 2.782925 5.105410 1.405693 3.769247 4.225973 6.581281 3.700070 2.456915 4.983776 2.411990 7.552408 0.000000 7.164588 5.124887 6.495817 7.647491 4.949077 2.467327 2.824513 8.668776 4.230048 3.795787 1.419269 7.500950 9.413540 6.222358 0.000000 5.154207 3.715642 4.870750 5.574020 4.217402 2.436218 1.397453 6.413442 2.420372 3.702348 2.816923 6.122276 7.216923 5.622942 2.423857 0.000000 3.759243 2.806001 2.411481 4.575592 2.435351 4.918496 5.078494 5.976398 4.207211 3.730842 6.232171 1.390911 6.964701 1.395009 7.384099 6.436327 0.000000 6.524073 4.876885 6.132750 6.925066 5.092771 2.819530 2.425957 7.768255 3.701335 4.235767 2.437497 7.310364 8.495876 6.472653 1.396617 1.390847 7.455321 0.000000 7.717553 5.257208 6.636615 8.330457 4.442550 2.526590 3.792280 9.613393 4.976315 3.034826 1.417910 7.251124 10.407642 5.331858 2.413548 4.232464 6.691254 3.702180 0.000000 8.568419 6.508451 7.889016 9.023958 6.231056 3.761088 4.229620 10.017940 5.634856 4.978712 2.454285 8.858815 10.709063 7.435026 1.405384 3.699691 8.660277 2.419701 2.770777 0.000000 5.077585 7.199797 6.386207 3.879674 8.480223 9.317307 8.141768 2.520528 7.016121 9.423726 10.493834 7.041118 1.520417 8.971625 10.581582 8.294728 8.331975 9.554994 11.742517 11.848144 0.000000 9.031013 6.611887 8.002803 9.604018 5.839222 3.804568 4.927637 10.838517 6.211793 4.431844 2.465015 8.647077 11.585131 6.710989 2.799108 5.068954 8.079040 4.195383 1.397586 2.399769 12.886987 0.000000 9.407752 7.148221 8.553389 9.913226 6.607736 4.286494 5.104157 11.020889 6.488255 5.239296 2.846141 9.367151 11.722318 7.647589 2.434245 4.857560 8.967044 3.699964 2.410598 1.391154 12.935756 1.386131 0.000000 1.095528 2.746438 2.159764 2.181017 4.113838 5.072909 4.006883 2.786027 2.675864 5.066352 6.393451 3.326098 4.216308 4.818054 6.763037 4.607143 4.509203 5.987144 7.586406 8.147522 5.214796 8.837213 9.084456 0.000000 1.099855 3.370721 2.118619 2.148021 4.511087 6.136032 5.315963 2.751562 3.919897 5.754112 7.547279 2.560045 4.164667 4.716869 8.131305 6.141809 3.928060 7.507873 8.589348 9.533677 5.155472 9.922211 10.345335 1.718507 0.000000 2.166283 3.229691 2.809587 1.097166 4.424543 5.284442 4.299780 2.159301 3.151837 5.289520 6.536068 3.794665 2.752021 5.097014 6.891470 4.853913 4.841269 6.151892 7.689824 8.234022 4.172515 8.907499 9.148387 2.555046 3.058768 0.000000 2.164050 3.775437 2.765853 1.097776 4.791265 6.323852 5.557915 2.157877 4.273787 5.953732 7.683175 3.114754 2.736156 4.984593 8.259529 6.354154 4.277331 7.665554 8.691602 9.629799 4.144656 9.998108 10.419945 3.078849 2.503669 1.757833 0.000000 2.797141 4.883924 4.209259 2.161651 6.266065 6.983027 5.744952 1.096671 4.567123 7.158422 8.191546 5.177172 2.161934 6.942487 8.303486 5.946159 6.483542 7.284087 9.479371 9.621805 2.765953 10.645285 10.709657 2.578255 3.091267 2.504008 3.064279 0.000000 2.780641 5.252350 4.168384 2.160174 6.522150 7.794867 6.734549 1.096670 5.396953 7.656131 9.129890 4.688381 2.160402 6.850840 9.468064 7.221143 6.062469 8.599812 10.305219 10.839428 2.740939 11.570682 11.812909 3.082766 2.520001 3.064124 2.510492 1.765426 0.000000 2.593637 2.172184 2.712342 3.118056 3.414566 3.416421 2.135354 3.988663 1.087654 3.856917 4.599100 4.101051 5.034509 4.592485 4.810887 2.602051 4.866417 3.990671 5.902220 6.185727 6.167825 7.062935 7.184318 2.062832 3.591618 2.668237 3.991728 3.641024 4.692833 0.000000 5.914939 3.396928 4.564223 6.651908 2.137893 2.175724 3.408968 8.092899 3.858102 1.088646 2.780596 4.821768 8.985220 2.654073 4.185387 4.601218 4.044407 4.907242 2.738840 5.159957 10.408339 4.085901 5.126216 6.083335 6.634782 6.256451 6.792672 8.199893 8.609750 4.945316 0.000000 2.670737 3.423687 2.165447 3.384649 3.896125 6.183147 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7.349561 2.198067 9.386133 11.168440 8.846558 8.697139 10.113821 12.277402 12.473776 1.106492 13.451594 13.547135 5.479780 5.172800 4.813715 4.467895 3.173102 2.612174 6.620181 10.889162 6.986063 3.108339 2.547058 10.437768 8.112261 9.304115 10.453911 12.403015 12.708146 0.000000 6.098598 7.983405 7.343147 4.776681 9.261124 9.844195 8.650528 3.539441 7.677605 10.076827 10.932448 8.126265 2.204042 9.871630 10.921014 8.695997 9.369619 9.841798 12.167318 12.133006 1.105521 13.242331 13.231146 6.250561 6.242224 4.937660 4.942481 3.821811 3.816069 6.845873 11.055783 7.941054 2.529344 2.529760 10.879628 7.947383 10.051859 10.079432 12.381896 12.284571 1.787133 0.000000 5.317633 7.314225 6.708631 4.285505 8.705594 9.172407 7.859133 2.843422 6.866142 9.502331 10.268129 7.651549 2.198855 9.433606 10.179824 7.807923 8.974552 8.998370 11.582964 11.414353 1.106561 12.657308 12.584609 5.185997 5.472924 4.485171 4.820289 2.621305 3.157296 5.898656 10.546549 7.519502 2.549844 3.108585 10.492672 6.950095 9.743496 9.192684 11.857822 11.524342 1.785743 1.787059 0.000000 9.996495 7.453124 8.852390 10.387698 6.478306 4.711690 5.969648 11.693904 7.190183 5.072033 3.457193 9.302153 12.307385 7.167993 3.932281 6.214715 8.557447 5.383656 2.168347 3.431261 13.679471 1.095534 2.185312 9.923439 10.918308 9.614457 10.642565 11.619938 12.484037 8.114343 4.497788 10.393312 11.664385 12.511817 6.738266 7.291476 9.204984 5.976943 2.472062 4.343933 14.384916 14.187859 13.650576 0.000000 10.653549 8.333461 9.785456 10.908306 7.730407 5.433336 6.250649 12.003424 7.645995 6.334223 3.961260 10.533893 12.502481 8.740715 3.456188 5.895911 10.074698 4.668837 3.441869 2.172601 13.721913 2.187657 1.095362 10.375739 11.666338 10.009947 11.346887 11.747033 12.905598 8.337412 6.144514 11.624243 11.725805 12.873997 8.562764 6.817311 10.886263 4.797959 4.331755 2.508932 14.540959 14.167700 13.529250 2.517638 0.000000 0.4232659 0.1250445 0.0999373 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= 260 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13820 LenP2D= 43110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -888.050573786575 -888.196395112144 -0.145821325569 -888.433956268483 -0.237561156338 -888.426537444779 0.007418823703 -888.441160138347 -0.014622693567 -888.442349645289 -0.001189506942 -888.442461770416 -0.000112125127 -888.442476372073 -0.000014601658 -888.442564002762 -0.000087630689 -888.442587266879 -0.000023264116 -888.442584580199 0.000002686680 -888.442587606856 -0.000003026657 -888.442587694623 -0.000000087767 -888.442587696510 -0.000000001887 -888.442587696769 -0.000000000259 -888.442587696797 -0.000000000028 -888.442587696832 -0.000000000035 -888.442587697 17 8.851407424695e+02 -5.472647752179e+03 1.993591417075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. -2.20024960e-01 -1.00155868e-01 -3.37414193e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 -0.009348953 -0.000044068 0.008160649 -0.007427916 -0.020779276 0.005986498 -0.032195282 0.006950650 0.005851379 0.002136200 -0.002178886 0.003628762 0.023366333 0.006982270 -0.005758148 -0.003945872 0.032853027 -0.007141859 -0.026993951 0.007917676 0.002869761 0.005328413 0.004211238 -0.007406193 0.005256953 -0.008547599 -0.000211813 0.017604389 -0.006808544 -0.001337012 0.014251919 0.010543727 -0.004926740 -0.008406187 -0.014188334 0.004228467 -0.001445489 -0.000855356 0.004853264 -0.008353746 0.023969892 -0.004384701 0.015418069 0.004307570 -0.003714761 0.025745877 -0.038656990 0.004791275 0.021568117 0.017768274 -0.008976556 -0.042067761 -0.020462625 0.012033758 -0.000549801 0.009032154 -0.002067262 0.014941875 -0.004574227 -0.001398340 -0.003815306 -0.004110867 -0.003577218 -0.005628262 0.020530867 -0.004014810 0.010126215 -0.020003692 0.003091971 0.004249186 -0.007940931 0.001541372 -0.005567862 0.003632808 0.000644653 0.005124321 -0.003393318 -0.004471708 -0.001713809 0.005193152 -0.003997206 0.002111111 -0.005690313 0.005597695 -0.005762053 0.003412206 0.004825996 -0.003652523 -0.001978455 0.001526090 0.003715708 0.003296628 -0.001393336 -0.006403301 -0.001442300 0.002190064 0.006035717 -0.002465566 -0.004487375 -0.000915418 0.005923416 -0.005237436 0.005523820 0.002264036 -0.001349765 -0.005685793 -0.001363385 0.001310733 -0.001175737 0.006411286 -0.001174290 0.004175531 -0.004145363 0.000320756 -0.004466876 0.005196141 -0.000533907 -0.002224690 -0.005732947 0.001762518 -0.005538157 0.002802712 0.003982094 -0.004952008 -0.004867795 -0.004234509 0.001416858 -0.005385325 0.004881218 0.003712823 0.004848876 -0.001790209 0.006427318 -0.002432445 -0.000493819 0.042067761 0.010315226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.462970771651 -888.463002639679 -0.000031868028 -888.463002501618 0.000000138061 -888.463002696712 -0.000000195094 -888.463002703715 -0.000000007003 -888.463002706134 -0.000000002420 -888.463002706363 -0.000000000229 -888.463002706433 -0.000000000070 -888.463002706425 0.000000000008 -888.463002706 9 8.836438275366e+02 -5.432059195318e+03 1.974173949215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -9.918999 -9.918631 -9.916706 -9.916653 -9.915445 -9.914757 -9.913126 -9.907591 -9.907101 -9.906602 -9.906209 -9.906190 -9.906176 -9.904753 -9.904750 -9.904033 -9.902723 -9.901339 -9.897138 -9.890291 -9.888603 -9.888140 -9.879575 -0.804993 -0.785668 -0.755638 -0.732316 -0.721575 -0.708397 -0.696255 -0.680674 -0.663802 -0.653506 -0.639197 -0.605034 -0.581249 -0.567580 -0.553420 -0.545037 -0.530549 -0.513327 -0.512135 -0.495805 -0.466841 -0.457091 -0.447407 -0.433571 -0.419544 -0.412331 -0.405152 -0.391329 -0.389123 -0.383436 -0.379830 -0.370009 -0.369783 -0.365709 -0.358113 -0.357769 -0.354666 -0.342912 -0.335084 -0.333918 -0.325239 -0.314233 -0.309973 -0.305705 -0.298616 -0.293255 -0.287217 -0.285010 -0.282509 -0.275100 -0.273280 -0.269140 -0.255245 -0.237542 -0.221032 -0.200102 -0.176834 -0.085779 -0.064745 -0.037457 -0.022296 -0.002022 0.020580 0.062047 0.078247 0.086587 0.091194 0.100343 0.103605 0.108205 0.115000 0.117419 0.122292 0.129510 0.130776 0.133934 0.136996 0.140343 0.146468 0.148128 0.154851 0.160110 0.161104 0.163641 0.173501 0.177459 0.181236 0.183880 0.195931 0.201132 0.206298 0.211148 0.213376 0.217427 0.220612 0.225814 0.229644 0.234755 0.239984 0.241892 0.248243 0.253044 0.259847 0.260324 0.271230 0.273795 0.278660 0.283198 0.288453 0.295046 0.300792 0.304269 0.307781 0.314255 0.316914 0.321286 0.327732 0.330703 0.334179 0.337902 0.341257 0.346051 0.353140 0.354210 0.360936 0.364114 0.364455 0.368525 0.376430 0.379776 0.385018 0.385676 0.388959 0.391433 0.396072 0.399655 0.406877 0.409255 0.414399 0.415914 0.418927 0.424401 0.430733 0.432269 0.438175 0.440185 0.458151 0.466225 0.481136 0.488206 0.494632 0.499177 0.502719 0.510223 0.521855 0.527146 0.530286 0.552840 0.563519 0.567616 0.574394 0.582034 0.596119 0.604544 0.607529 0.612709 0.628272 0.638111 0.648275 0.653796 0.657538 0.668603 0.682007 0.697956 0.710630 0.732076 0.755739 0.790824 0.815252 0.839033 0.848742 0.861433 0.877745 0.890697 0.903649 0.927832 0.936527 0.947727 0.956701 0.961168 0.969074 0.989979 0.995215 1.002689 1.006384 1.011581 1.013924 1.025084 1.047062 1.053134 1.065652 1.082926 1.084985 1.103381 1.112956 1.140916 1.143730 1.151710 1.166274 1.167506 1.182743 1.191498 1.199905 1.217738 1.235096 1.245590 1.249510 1.278032 1.290156 1.298057 1.322959 1.381076 1.421718 1.426618 1.441675 1.466466 1.505300 1.511644 22.274574 22.432884 22.482067 22.519975 22.538919 22.575779 22.581078 22.602748 22.613097 22.638424 22.642876 22.657050 22.678270 22.684343 22.688199 22.702375 22.731647 22.758876 22.770171 22.776183 22.796067 22.806441 22.826710 15.953601 15.952635 15.953089 15.953306 15.952917 15.952611 15.954521 15.955241 15.955463 15.953197 15.953813 15.954833 15.954289 15.952285 15.955275 15.952209 15.954158 15.954476 15.956557 15.957930 15.958992 15.958163 15.957733 1.469448 1.478551 1.501796 1.437951 1.473355 1.507106 1.540794 1.592742 1.530051 1.662319 1.609621 1.474001 1.488256 1.514909 1.437260 1.441653 1.463836 1.242916 1.337048 1.483586 1.128192 1.151451 1.471113 1.115714 1.066693 1.191984 1.324880 1.228409 1.243727 1.156584 1.316815 1.147066 1.260757 1.120959 1.405811 1.011820 1.198750 1.354697 1.154388 1.142467 1.197020 1.179955 1.360231 1.329409 1.096720 1.374431 1.301153 1.410823 1.188973 1.025708 1.225967 1.326541 1.126197 1.152204 1.200212 1.222170 1.267432 1.380279 1.398410 1.459876 1.448134 1.450114 1.524794 1.625587 1.053774 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2.164842 2.125931 2.286312 2.254659 2.436637 2.833518 2.475776 2.669651 2.598171 2.814433 2.856896 2.946425 2.868228 3.038629 2.995814 2.855634 2.868486 2.958656 2.651752 2.777450 2.721781 2.981206 2.838723 2.961297 2.886122 2.583867 2.588471 2.813834 2.930246 2.896512 2.655275 2.625493 2.695714 2.609600 2.744905 2.581351 2.948329 2.875146 2.829318 2.734091 2.769980 2.818024 3.106014 3.017771 2.978208 2.878001 2.880869 2.860286 2.836336 2.870828 2.852189 2.903950 57.411074 57.409111 57.407813 57.415946 57.405741 57.402591 57.405356 57.409491 57.407993 57.412240 57.403720 57.397008 57.387145 57.380811 57.396174 57.402792 57.407517 57.400671 57.399434 57.389493 57.382061 57.399663 57.378587 8.836438275366D+02 PT4068.600S 2017-05-11T10:20:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H 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H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.17425 0.81412 0.71886 0.70057 0.89183 0.89936 0.88514 0.17350 0.18156 0.15489 1.17433 0.81368 0.74767 0.51331 0.91037 0.91273 0.78755 -0.13383 -0.11002 0.17768 1.17440 0.81382 0.75473 0.40710 0.89469 0.91539 0.76440 -0.23024 -0.07554 0.17406 1.17432 0.81419 0.72466 0.62682 0.89260 0.88485 0.87163 0.14494 0.12809 0.12241 1.17434 0.81374 0.75210 0.44935 0.91635 0.91315 0.77907 -0.25879 -0.17602 0.15808 1.17433 0.81369 0.74757 0.49082 0.90290 0.91746 0.78754 -0.13449 -0.12183 0.18068 1.17434 0.81375 0.75134 0.45841 0.92061 0.90715 0.78247 -0.25980 -0.18693 0.15319 1.17432 0.81424 0.72483 0.61213 0.88684 0.88489 0.87864 0.12484 0.10893 0.12489 1.17432 0.81379 0.74437 0.62266 0.92280 0.92344 0.77917 0.18950 0.27559 0.25957 1.17432 0.81381 0.74309 0.62179 0.92014 0.92572 0.78044 0.19552 0.25928 0.25147 1.17434 0.81373 0.74987 0.48110 0.90717 0.90879 0.78797 -0.07635 -0.12878 0.18818 1.17438 0.81401 0.75066 0.56868 0.92460 0.91236 0.77710 0.22816 0.06117 0.25136 1.17431 0.81428 0.72429 0.60923 0.88634 0.88394 0.87912 0.12198 0.12015 0.14655 1.17436 0.81399 0.75059 0.57249 0.93095 0.90816 0.77847 0.18093 0.13405 0.24873 1.17435 0.81381 0.75437 0.45643 0.91804 0.90628 0.78232 -0.07285 -0.32364 0.17455 1.17437 0.81395 0.74953 0.57160 0.93712 0.90551 0.77458 0.20155 0.14304 0.24787 1.17440 0.81411 0.75296 0.52905 0.91467 0.92694 0.76611 -0.00601 0.14711 0.22907 1.17437 0.81396 0.74939 0.56919 0.92127 0.92136 0.77290 0.15407 0.16023 0.23889 1.17436 0.81399 0.75057 0.54950 0.91417 0.92960 0.77513 0.03928 0.18875 0.23274 1.17438 0.81399 0.75183 0.56054 0.90989 0.92999 0.77352 0.07764 0.19972 0.24396 1.17426 0.81436 0.72502 0.68428 0.88913 0.89735 0.91242 0.18082 0.19562 0.22197 1.17441 0.81410 0.75310 0.53649 0.92273 0.91197 0.77054 0.08701 0.05077 0.23895 1.17441 0.81413 0.75363 0.53940 0.93311 0.90511 0.76875 0.13951 -0.00016 0.22307 0.51382 0.27438 0.51431 0.26877 0.51478 0.26670 0.51332 0.27624 0.51344 0.30151 0.51343 0.29894 0.51775 0.23275 0.51869 0.25061 0.51690 0.24737 0.51404 0.28864 0.51402 0.28847 0.51673 0.23834 0.51667 0.24140 0.51643 0.25849 0.51583 0.25047 0.51956 0.25606 0.51637 0.24457 0.51090 0.27923 0.51128 0.27177 0.51092 0.27946 0.51620 0.25652 0.51611 0.25501 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 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 H -0.594083 0.206543 0.407177 -0.384501 0.478635 0.241340 0.485471 -0.334561 -0.705236 -0.685584 0.193974 -0.462493 -0.360201 -0.492718 0.416346 -0.519105 -0.248420 -0.475630 -0.368071 -0.435454 -0.695229 -0.260060 -0.250960 0.211804 0.216921 0.218520 0.210437 0.185053 0.187629 0.249507 0.230704 0.235731 0.197320 0.197510 0.244928 0.241931 0.225084 0.233693 0.224376 0.239067 0.209871 0.216952 0.209623 0.227278 0.228877 0.00000 -2.09911251e-01 -9.38517681e-02 -4.70216646e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5335 -0.2385 -0.1195 0.5965 -119.5395 -123.2368 -143.3206 -1.1692 -3.9098 -5.1707 9.1595 5.4622 -14.6216 -1.1692 -3.9098 -5.1707 129.4946 34.3310 2.2030 46.7228 14.9110 -15.6626 13.6053 2.0977 -2.5067 -10.7330 -10445.3858 -2993.2417 -444.8429 -311.7076 -97.8240 -238.0763 -104.9132 60.6173 -29.9883 -2255.0819 -2005.3740 -643.2836 -32.6902 17.6967 -3.1459 0 -888.4630027 4.337E-9 1.772E-5 6.8098392,4.06099,-10.8708292,-0.8692378,-2.9068494,-3.8443145 C01[X(C23H22)] -0.2099113 -0.0938518 -0.0470217 @ -0.000037768 -0.000015026 -0.000022341 -0.000019656 -0.000043097 0.000012967 -0.000040512 0.000015784 0.000001442 0.000016253 0.000041043 0.000022907 0.000072329 0.000028900 -0.000001457 -0.000003274 0.000034017 -0.000010170 -0.000048965 -0.000045094 0.000021187 -0.000011832 -0.000007184 -0.000004883 0.000027017 0.000017941 -0.000011576 -0.000012855 -0.000016149 -0.000000712 0.000016606 0.000055555 -0.000014311 0.000017214 -0.000000848 0.000013046 -0.000004805 0.000000771 -0.000009369 -0.000026372 0.000006690 -0.000003741 0.000015470 -0.000075797 0.000021398 0.000014392 0.000013886 -0.000011425 0.000005109 -0.000004966 -0.000001267 -0.000006363 0.000027200 -0.000010362 -0.000005533 -0.000014683 0.000007572 0.000011539 0.000031765 -0.000012964 -0.000006051 -0.000010981 -0.000006962 -0.000001617 0.000009120 0.000003344 0.000002491 -0.000005284 -0.000000937 0.000023795 -0.000025756 0.000019001 0.000010773 0.000000986 -0.000002679 -0.000006924 0.000002029 -0.000008882 -0.000007453 -0.000010802 -0.000019720 0.000005680 -0.000009617 0.000002681 -0.000002841 0.000001228 0.000003759 0.000003643 -0.000004833 0.000009807 0.000001498 0.000005077 0.000011139 -0.000012836 -0.000008332 0.000004293 0.000010253 -0.000003739 -0.000007302 0.000000904 0.000004991 -0.000005998 0.000001345 0.000008450 0.000014400 0.000002035 -0.000011515 -0.000003486 0.000001715 0.000008483 0.000004009 -0.000000070 -0.000007459 0.000004412 -0.000005113 0.000008030 0.000001315 -0.000006538 -0.000006761 0.000001190 -0.000004778 0.000003974 0.000001681 0.000001133 -0.000003196 -0.000014550 0.000007489 -0.000006546 0.000000435 -0.000000565 0.000012625 -0.000000547 0.000004036 -0.000000879 0.000003658 276.24609999999984 AuxInfo=1/0/N:21,13,8,4,23,22,17,1,20,12,14,19,18,16,9,10,3,15,5,7,11,2,6/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:45CC3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;;s6;s4;s2s7;s5s6;s6;s3;s8;s5;s11;s7;s12s14;s15s16;s11;s15;s13;s19;s20s22;s1;s1;s4;s4;s8;s8;s9;s10;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000044276 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.24609999999984 0 1 AuxInfo=1/0/N:21,13,8,4,23,22,17,1,20,12,14,19,18,16,9,10,3,15,5,7,11,2,6/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:45CC3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;;s6;s4;s2s7;s5s6;s6;s3;s8;s5;s11;s7;s12s14;s15s16;s11;s15;s13;s19;s20s22;s1;s1;s4;s4;s8;s8;s9;s10;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7759.inp" -scrdir="/scratch/" chk=000044276-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044276 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 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 1 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 1.0078250 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 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 (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| 0.000206 0.000055 0.088223 0.025710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.377133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1685.7784216936 274 640 274 80 80 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.24609999999984 AuxInfo=1/0/N:21,13,8,4,23,22,17,1,20,12,14,19,18,16,9,10,3,15,5,7,11,2,6/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:45CC3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;;s6;s4;s2s7;s5s6;s6;s3;s8;s5;s11;s7;s12s14;s15s16;s11;s15;s13;s19;s20s22;s1;s1;s4;s4;s8;s8;s9;s10;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.594369 0.000000 1.521668 1.452033 0.000000 1.555976 3.350534 2.569713 0.000000 3.918744 1.456712 2.511449 4.636995 0.000000 5.332025 2.903120 4.354669 5.781079 2.483603 0.000000 4.434736 2.482799 3.823857 4.799929 2.854000 1.455663 0.000000 2.581583 4.752126 3.942876 1.544435 6.111327 7.059534 5.913532 0.000000 3.022999 1.421329 2.525219 3.506931 2.461769 2.484556 1.412258 4.673516 0.000000 5.083335 2.489525 3.809844 5.672517 1.422799 1.409217 2.452527 7.099657 2.819309 0.000000 6.762521 4.374848 5.826676 7.133721 3.846633 1.472425 2.524009 8.350377 3.818756 2.534664 0.000000 2.527703 2.452655 1.398896 3.482733 2.839138 5.152105 4.934857 4.811405 3.774751 4.261885 6.597838 0.000000 3.967348 5.810161 5.148244 2.578725 7.084503 7.843977 6.710128 1.545924 5.628110 7.965474 9.033146 5.963769 0.000000 4.395519 2.498632 2.875026 5.185031 1.437390 3.793082 4.291367 6.685205 3.776946 2.488770 5.023088 2.449806 7.678475 0.000000 7.316968 5.205124 6.627512 7.567983 4.995972 2.513195 2.883243 8.601538 4.295425 3.824252 1.441256 7.585311 9.188365 6.287617 0.000000 5.303387 3.803821 5.010573 5.487323 4.304252 2.509040 1.450264 6.329395 2.485715 3.778475 2.883532 6.236179 6.980168 5.741606 2.465809 0.000000 3.863053 2.855297 2.476782 4.721901 2.453909 4.937245 5.134012 6.142874 4.275146 3.756254 6.270379 1.433453 7.197309 1.391684 7.449851 6.553011 0.000000 6.656882 4.946999 6.253915 6.817235 5.154133 2.881353 2.464958 7.662198 3.747465 4.288836 2.502721 7.399475 8.219245 6.562229 1.451389 1.378038 7.541467 0.000000 7.835115 5.310088 6.728591 8.249983 4.439322 2.545461 3.850473 9.555215 5.027844 3.016552 1.426515 7.278303 10.232446 5.326267 2.457959 4.308493 6.684289 3.790342 0.000000 8.743465 6.607124 8.039202 8.962851 6.287982 3.820949 4.310350 9.967702 5.722443 5.014329 2.481533 8.956345 10.485822 7.503083 1.427216 3.761209 8.731140 2.497985 2.819730 0.000000 5.157749 7.195225 6.485661 3.958010 8.525807 9.202135 7.980947 2.576213 6.922372 9.400440 10.354351 7.291205 1.544031 9.131010 10.390239 8.090516 8.591316 9.306551 11.606811 11.654770 0.000000 9.160632 6.673024 8.104412 9.524304 5.842768 3.830799 4.992437 10.778497 6.272139 4.420086 2.469262 8.681492 11.388947 6.707606 2.836749 5.143184 8.075042 4.288123 1.403967 2.439115 12.727392 0.000000 9.570944 7.238389 8.690399 9.848654 6.648235 4.337977 5.184090 10.970120 6.570675 5.260956 2.865918 9.443957 11.509391 7.690069 2.462472 4.927633 9.010581 3.786263 2.451067 1.401854 12.754240 1.422251 0.000000 1.108187 2.817366 2.179629 2.181725 4.228387 5.228285 4.152472 2.794986 2.807522 5.213264 6.587241 3.350405 4.239759 4.931718 6.977824 4.814517 4.588217 6.181191 7.760270 8.388715 5.260363 9.028464 9.312431 0.000000 1.107142 3.472720 2.154756 2.174055 4.655756 6.303173 5.474277 2.790909 4.064994 5.924778 7.751505 2.616163 4.234368 4.860215 8.355281 6.360070 4.043264 7.713137 8.769827 9.781934 5.251556 10.117389 10.579634 1.772016 0.000000 2.192870 3.092894 2.814112 1.108079 4.344691 5.083496 4.053940 2.182590 2.929828 5.160788 6.346791 3.913935 2.807719 5.126111 6.689373 4.635018 4.953883 5.917560 7.504128 8.053893 4.252352 8.721377 8.970220 2.548819 3.093054 0.000000 2.181688 3.697531 2.788222 1.108499 4.761128 6.185680 5.401157 2.182885 4.149568 5.880010 7.551369 3.300232 2.818119 5.055920 8.119350 6.227085 4.449950 7.506345 8.547570 9.500380 4.252482 9.848468 10.284037 3.091146 2.519072 1.772233 0.000000 2.809294 4.869656 4.235068 2.182791 6.305009 6.971622 5.696464 1.110770 4.529762 7.183002 8.198821 5.284622 2.180115 7.040202 8.305578 5.918561 6.615424 7.244882 9.482899 9.648452 2.807007 10.655251 10.734834 2.564748 3.116711 2.545926 3.099459 0.000000 2.809099 5.277922 4.222859 2.181075 6.601072 7.813534 6.724838 1.110460 5.403158 7.717544 9.164283 4.851685 2.180315 6.991123 9.496561 7.236151 6.249481 8.593644 10.328970 10.886035 2.798078 11.596242 11.855200 3.116928 2.560710 3.097794 2.535123 1.775956 0.000000 2.663493 2.181847 2.766640 3.003980 3.462742 3.466106 2.155827 3.898711 1.095663 3.914666 4.678614 4.151774 4.877567 4.673064 4.899106 2.678191 4.940085 4.052311 5.974588 6.299927 6.055697 7.147672 7.292366 2.185765 3.715632 2.442363 3.870094 3.584366 4.680495 0.000000 6.034327 3.465531 4.665525 6.634124 2.155912 2.177681 3.457948 8.099658 3.914290 1.095474 2.781823 4.866693 8.939910 2.674770 4.208957 4.679712 4.061121 4.965361 2.703150 5.183087 10.402021 4.053888 5.132176 6.229799 6.806280 6.151149 6.736158 8.235483 8.682191 5.009805 0.000000 2.712922 3.448840 2.156553 3.602438 3.935814 6.227933 5.919819 4.711029 4.673611 5.358600 7.681439 1.096855 5.872022 3.432249 8.634425 7.158549 2.186635 8.374371 8.375075 10.018144 7.088114 9.778322 10.533092 3.622458 2.353478 4.292352 3.283034 5.283957 4.507441 4.872350 5.942188 0.000000 4.256766 5.667288 5.277162 2.808975 6.900864 7.345518 6.196083 2.178355 5.285699 7.612804 8.425500 6.231117 1.109052 7.645384 8.476698 6.326276 7.358865 7.484499 9.642967 9.717596 2.182158 10.727700 10.766441 4.433859 4.771292 2.581942 3.148322 2.530104 3.093887 4.547615 8.592172 6.324886 0.000000 4.251161 6.011155 5.258436 2.799065 7.160317 8.136894 7.142522 2.178280 6.041273 8.106437 9.355408 5.859306 1.109089 7.588083 9.635412 7.564160 7.020907 8.786976 10.463008 10.936061 2.181635 11.649737 11.871533 4.771382 4.425523 3.116035 2.582308 3.093817 2.538022 5.445852 9.007958 5.684975 1.774016 0.000000 5.491772 3.488051 3.971419 6.241750 2.189802 4.119939 4.918750 7.755478 4.648930 2.712889 5.121520 3.450448 8.698450 1.096402 6.494315 6.347231 2.167409 6.991865 5.123005 7.578058 10.171391 6.435613 7.562819 6.011705 5.934833 6.132645 6.056846 8.122075 8.066227 5.620058 2.433331 4.343586 8.627918 8.562601 0.000000 5.064787 4.117115 5.095547 5.141606 4.919534 3.491706 2.192822 5.744994 2.697507 4.642677 3.979955 6.427505 6.360250 6.334685 3.464248 1.096489 6.964723 2.153407 5.404966 4.649559 7.335330 6.212334 5.901415 4.442555 6.097297 4.311580 6.003589 5.199537 6.673413 2.423143 5.619115 7.242585 5.701335 7.064094 7.060707 0.000000 4.717364 3.950605 3.455170 5.542910 3.451449 5.912649 6.204987 6.903239 5.370661 4.648223 7.182754 2.190087 7.926090 2.162910 8.421957 7.633021 1.095556 8.588710 7.456895 9.660656 9.289313 8.820734 9.843885 5.501186 4.704723 5.874710 5.132317 7.453604 6.885764 6.018387 4.766918 2.502537 8.170137 7.645136 2.505423 8.059757 0.000000 7.412140 5.920169 7.162583 7.486196 6.224389 3.977649 3.463492 8.169786 4.637377 5.385280 3.482504 8.367139 8.633047 7.641491 2.193516 2.153760 8.585442 1.096449 4.649652 2.704280 9.596154 4.899064 4.102618 6.850146 8.463313 6.563328 8.235856 7.656668 9.133134 4.754440 6.046162 9.307009 7.838942 9.277863 8.087448 2.493167 9.643855 0.000000 7.764740 5.175915 6.513917 8.249890 4.065696 2.786340 4.228311 9.644551 5.192821 2.704849 2.189263 6.860842 10.369213 4.696231 3.457197 4.978051 6.085413 4.685261 1.094408 3.913842 11.799173 2.153488 3.433036 7.812274 8.626725 7.596220 8.434856 9.671498 10.343696 6.227667 2.026481 7.946139 9.860573 10.507095 4.314185 6.059796 6.750360 5.621329 0.000000 9.296090 7.337514 8.734961 9.445024 7.173142 4.689623 4.923866 10.322731 6.310839 5.967867 3.467968 9.744451 10.772974 8.447394 2.178316 4.078788 9.626842 2.704685 3.916369 1.096684 11.844763 3.438018 2.171785 8.856095 10.348033 8.503779 10.052255 9.919528 11.276295 6.737735 6.222862 10.781338 9.953659 11.295870 8.589351 4.780141 10.591025 2.446679 5.010522 0.000000 5.313270 7.584988 6.693522 4.278524 8.913246 9.820860 8.629138 2.843685 7.466693 9.903894 11.047932 7.349561 2.198068 9.386133 11.168441 8.846558 8.697140 10.113821 12.277402 12.473777 1.106492 13.451594 13.547135 5.479780 5.172800 4.813714 4.467895 3.173102 2.612174 6.620181 10.889162 6.986062 3.108339 2.547057 10.437768 8.112261 9.304115 10.453912 12.403015 12.708146 0.000000 6.098598 7.983405 7.343147 4.776680 9.261124 9.844194 8.650527 3.539440 7.677605 10.076827 10.932448 8.126265 2.204042 9.871630 10.921014 8.695997 9.369619 9.841798 12.167317 12.133006 1.105521 13.242331 13.231145 6.250561 6.242224 4.937659 4.942481 3.821811 3.816069 6.845873 11.055783 7.941054 2.529344 2.529760 10.879628 7.947382 10.051859 10.079432 12.381896 12.284570 1.787133 0.000000 5.317634 7.314225 6.708631 4.285505 8.705594 9.172406 7.859134 2.843422 6.866142 9.502331 10.268130 7.651550 2.198856 9.433606 10.179825 7.807923 8.974553 8.998371 11.582964 11.414353 1.106561 12.657308 12.584609 5.185997 5.472925 4.485170 4.820290 2.621306 3.157297 5.898657 10.546549 7.519502 2.549844 3.108585 10.492673 6.950095 9.743496 9.192684 11.857822 11.524342 1.785744 1.787058 0.000000 9.996495 7.453124 8.852390 10.387698 6.478307 4.711690 5.969649 11.693904 7.190184 5.072034 3.457192 9.302153 12.307385 7.167993 3.932281 6.214715 8.557447 5.383656 2.168347 3.431261 13.679472 1.095534 2.185312 9.923439 10.918308 9.614458 10.642565 11.619939 12.484037 8.114343 4.497788 10.393312 11.664385 12.511818 6.738266 7.291476 9.204985 5.976942 2.472063 4.343933 14.384917 14.187859 13.650577 0.000000 10.653548 8.333460 9.785455 10.908306 7.730406 5.433336 6.250649 12.003424 7.645995 6.334223 3.961260 10.533893 12.502480 8.740715 3.456188 5.895911 10.074698 4.668836 3.441869 2.172601 13.721913 2.187657 1.095362 10.375738 11.666337 10.009947 11.346887 11.747033 12.905598 8.337412 6.144514 11.624243 11.725804 12.873997 8.562763 6.817311 10.886263 4.797958 4.331755 2.508932 14.540958 14.167700 13.529250 2.517638 0.000000 C23H22 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 0 276.24609999999984 AuxInfo=1/0/N:21,13,8,4,23,22,17,1,20,12,14,19,18,16,9,10,3,15,5,7,11,2,6/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:45CC3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;;s6;s4;s2s7;s5s6;s6;s3;s8;s5;s11;s7;s12s14;s15s16;s11;s15;s13;s19;s20s22;s1;s1;s4;s4;s8;s8;s9;s10;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4232659 0.1250445 0.0999373 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= 16653 NPrTT= 84804 LenC2= 13820 LenP2D= 43110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -888.106901832195 -888.239701908018 -0.132800075823 -888.455144202857 -0.215442294839 -888.450188912078 0.004955290779 -888.461913766737 -0.011724854659 -888.462826149969 -0.000912383232 -888.462833499510 -0.000007349541 -888.462847916961 -0.000014417451 -888.462909148958 -0.000061231997 -888.462928630155 -0.000019481196 -888.462924783315 0.000003846840 -888.462929012867 -0.000004229552 -888.462929159450 -0.000000146583 -888.462929160060 -0.000000000610 -888.462929160143 -0.000000000084 -888.462929160168 -0.000000000025 -888.462929160 16 8.836443647601e+02 -5.432060083480e+03 1.974174367866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.27D+03 1.73D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.32D+02 2.66D+00. 135 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.44D+00 7.30D-02. 135 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.85D-04 1.31D-03. 80 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 6.07D-08 1.54D-05. 9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 6.97D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.81D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 631 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.767 59.227 295.466 -28.177 23.324 131.515 798.567 147.939 639.016 -81.250 79.572 227.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6643.400S 2017-05-11T10:48:36.000+02:00 -9.91899 -9.91863 -9.91669 -9.91665 -9.91544 -9.91475 -9.91312 -9.90758 -9.90709 -9.90659 -9.90620 -9.90618 -9.90617 -9.90475 -9.90474 -9.90403 -9.90272 -9.90133 -9.89713 -9.89029 -9.88860 -9.88814 -9.87958 -0.80499 -0.78566 -0.75563 -0.73231 -0.72157 -0.70839 -0.69625 -0.68067 -0.66380 -0.65351 -0.63920 -0.60503 -0.58125 -0.56758 -0.55342 -0.54504 -0.53055 -0.51333 -0.51213 -0.49580 -0.46683 -0.45708 -0.44740 -0.43357 -0.41954 -0.41233 -0.40515 -0.39133 -0.38912 -0.38343 -0.37983 -0.37001 -0.36978 -0.36571 -0.35811 -0.35776 -0.35466 -0.34291 -0.33508 -0.33391 -0.32524 -0.31423 -0.30997 -0.30570 -0.29861 -0.29325 -0.28722 -0.28501 -0.28251 -0.27510 -0.27328 -0.26914 -0.25524 -0.23754 -0.22103 -0.20010 -0.17683 -0.08578 -0.06474 -0.03746 -0.02229 -0.00202 0.02058 0.06205 0.07825 0.08659 0.09121 0.10036 0.10361 0.10822 0.11501 0.11743 0.12230 0.12952 0.13078 0.13394 0.13700 0.14035 0.14647 0.14813 0.15486 0.16012 0.16111 0.16365 0.17350 0.17746 0.18124 0.18388 0.19594 0.20114 0.20631 0.21115 0.21338 0.21744 0.22062 0.22582 0.22965 0.23476 0.23999 0.24190 0.24825 0.25305 0.25987 0.26035 0.27123 0.27380 0.27868 0.28320 0.28848 0.29506 0.30081 0.30429 0.30779 0.31426 0.31691 0.32129 0.32774 0.33071 0.33419 0.33791 0.34127 0.34607 0.35315 0.35424 0.36094 0.36412 0.36447 0.36853 0.37644 0.37978 0.38503 0.38570 0.38898 0.39145 0.39612 0.39969 0.40689 0.40926 0.41441 0.41595 0.41897 0.42442 0.43075 0.43229 0.43819 0.44019 0.45815 0.46622 0.48113 0.48821 0.49463 0.49918 0.50272 0.51024 0.52186 0.52715 0.53031 0.55285 0.56352 0.56762 0.57441 0.58205 0.59612 0.60455 0.60753 0.61272 0.62830 0.63812 0.64829 0.65380 0.65754 0.66861 0.68201 0.69797 0.71064 0.73208 0.75575 0.79082 0.81526 0.83903 0.84873 0.86144 0.87774 0.89069 0.90365 0.92783 0.93652 0.94773 0.95670 0.96117 0.96908 0.98999 0.99522 1.00269 1.00637 1.01158 1.01392 1.02509 1.04706 1.05313 1.06565 1.08293 1.08498 1.10337 1.11295 1.14091 1.14372 1.15171 1.16627 1.16750 1.18273 1.19150 1.19989 1.21772 1.23510 1.24559 1.24951 1.27803 1.29014 1.29804 1.32296 1.38108 1.42172 1.42662 1.44168 1.46646 1.50530 1.51165 22.27458 22.43289 22.48207 22.51997 22.53892 22.57579 22.58109 22.60275 22.61310 22.63843 22.64288 22.65705 22.67827 22.68434 22.68821 22.70238 22.73165 22.75888 22.77018 22.77619 22.79607 22.80645 22.82671 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 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 H -0.594093 0.206502 0.407250 -0.384551 0.478624 0.241272 0.485508 -0.334563 -0.705131 -0.685548 0.193924 -0.462472 -0.360262 -0.492758 0.416537 -0.519154 -0.248402 -0.475616 -0.368131 -0.435472 -0.695171 -0.260072 -0.250945 0.211775 0.216936 0.218511 0.210444 0.185055 0.187631 0.249479 0.230701 0.235722 0.197337 0.197523 0.244928 0.241930 0.225076 0.233685 0.224368 0.239069 0.209860 0.216948 0.209613 0.227268 0.228862 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 C C C C C C C C C C C C C C C C C C C C C C C -0.165382 0.206502 0.407250 0.044404 0.478624 0.241272 0.485508 0.038124 -0.455652 -0.454848 0.193924 -0.226749 0.034599 -0.247830 0.416537 -0.277224 -0.023326 -0.241931 -0.143763 -0.196403 -0.058750 -0.032804 -0.022083 0.00000 2.12822192e-01 -8.71817275e-02 4.65243323e-02 4.17767111e+02 5.92274879e+01 2.95466354e+02 -2.81772327e+01 2.33242028e+01 1.31514549e+02 -10.8144 -4.4154 -0.0004 0.0004 0.0007 7.2704 24.3660 31.8475 64.1877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8612 31.7737 64.1346 72.7691 74.0048 99.0765 137.7897 144.3473 148.4378 160.7083 180.7771 226.3477 238.3248 258.3075 287.4457 297.4914 335.3550 352.3143 395.8666 405.7366 422.5530 438.3753 447.7250 498.2001 519.6467 527.3327 535.2852 561.0984 570.6500 576.7935 625.5101 645.7498 708.8380 714.2146 728.8489 738.6469 755.2320 756.4221 761.6502 766.4106 801.4512 814.7973 827.1685 838.3595 861.8821 870.4909 885.3282 895.1466 900.0463 911.2346 934.4432 940.9983 955.9599 956.3853 979.7259 981.8317 990.9347 997.7057 1026.9930 1041.5193 1041.7672 1072.7853 1074.7374 1103.8048 1108.7670 1114.4079 1155.7563 1174.4071 1177.9539 1197.8301 1212.6170 1215.2218 1231.3567 1237.3199 1252.2000 1253.9104 1273.8741 1283.8646 1289.6295 1292.2608 1302.6624 1304.5086 1334.0642 1338.8385 1351.3235 1386.4569 1392.5682 1401.8260 1405.0269 1427.7060 1433.6356 1448.0732 1455.7207 1465.4044 1469.6800 1472.5222 1478.4357 1479.4410 1486.9497 1494.6921 1504.6500 1559.1889 1575.3471 1594.6911 1615.6034 1626.8721 1632.2965 2950.9629 2967.6791 2972.2985 2973.3152 2982.7752 2991.2813 3015.0858 3026.5069 3049.1688 3068.9750 3071.8186 3117.0130 3117.4414 3121.6536 3126.0635 3130.3286 3133.1366 3136.6881 3143.0619 3149.9431 3153.9097 3164.8667 4.3349 4.3418 3.1169 2.6102 2.4562 2.8930 3.6333 2.0710 4.2603 3.5032 4.1373 3.6821 1.1354 3.6631 3.6124 4.8296 3.3009 5.4916 3.3210 3.0947 3.0593 3.4905 3.7829 5.4604 3.4114 3.9205 3.9260 4.5310 6.4862 3.1369 4.6511 6.2202 3.4237 4.7335 1.0767 4.2854 1.5219 1.6131 1.9221 1.4645 1.8544 2.3192 1.5042 1.5151 2.8438 4.0375 1.5838 1.8541 1.6620 1.6539 1.9958 3.8539 1.3809 1.3983 1.3955 1.3875 1.3777 3.6089 2.5409 2.3554 2.5931 2.5526 2.3548 1.8064 2.0202 1.8782 1.3487 1.2048 1.0797 1.5990 1.6246 1.6954 1.7966 1.3015 1.7162 1.4107 1.7809 1.1349 1.1513 1.3750 1.7111 1.7152 2.6373 1.6378 1.6156 4.8166 1.2160 1.9265 4.2733 4.4854 3.0457 2.9032 3.3767 1.0695 1.0789 3.1361 1.0709 1.0495 1.0847 1.1183 3.3799 5.7174 7.2648 5.5064 6.0616 6.7569 6.8034 1.0589 1.0589 1.0387 1.0573 1.0596 1.0981 1.1001 1.1028 1.1042 1.1007 1.0992 1.0858 1.0862 1.0863 1.0914 1.0895 1.0897 1.0903 1.0979 1.0930 1.0990 1.1000 0.0015 0.0026 0.0076 0.0081 0.0079 0.0167 0.0406 0.0254 0.0553 0.0533 0.0797 0.1111 0.0380 0.1440 0.1759 0.2518 0.2187 0.4016 0.3066 0.3002 0.3218 0.3952 0.4468 0.7985 0.5427 0.6423 0.6628 0.8405 1.2445 0.6149 1.0722 1.5282 1.0135 1.4226 0.3370 1.3776 0.5114 0.5438 0.6570 0.5068 0.7018 0.9072 0.6064 0.6274 1.2446 1.8026 0.7314 0.8753 0.7933 0.8091 1.0268 2.0106 0.7435 0.7535 0.7892 0.7881 0.7971 2.1166 1.5790 1.5054 1.6581 1.7308 1.6025 1.2968 1.4633 1.3743 1.0614 0.9791 0.8827 1.3517 1.4075 1.4752 1.6050 1.1739 1.5855 1.3069 1.7027 1.1022 1.1281 1.3529 1.7108 1.7197 2.7654 1.7297 1.7382 5.4551 1.3894 2.2306 4.9704 5.3868 3.6882 3.5869 4.2160 1.3531 1.3730 4.0064 1.3792 1.3534 1.4130 1.4720 4.5084 8.1893 10.6225 8.2504 9.3219 10.5367 10.6801 5.4328 5.4946 5.4068 5.5072 5.5542 5.7892 5.8921 5.9514 6.0485 6.1083 6.1112 6.2158 6.2196 6.2368 6.2838 6.2898 6.3027 6.3205 6.3905 6.3896 6.4409 6.4914 0.0411 0.0541 0.3175 0.3376 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