Gaussian 09 GINC-KIMIK2027 CBGUSER 000199344 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,8,9,12,13,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s3s5;s2s4s6;s1;s2;s12;s13;s14;s15;s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1583.inp" -scrdir="/scratch/" chk=000199344.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199344 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 12 11 13 10 11 7 8 10 20 7 9 11 21 22 23 9 24 25 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 40 41 42 43 44 45 1.3747 1.4641 1.3745 1.4633 1.2082 1.2096 1.5431 1.543 1.5204 1.1153 1.5406 1.5447 1.5193 1.1163 1.1041 1.1103 1.5391 1.1091 1.1029 1.1039 1.107 1.5245 1.1047 1.103 1.5246 1.1042 1.1038 1.5326 1.1149 1.1072 1.5331 1.1081 1.1114 1.5269 1.1085 1.1075 1.5266 1.1084 1.1078 1.0973 1.0952 1.096 1.0971 1.0956 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 22 5 5 5 9 9 24 6 6 6 8 8 26 1 1 3 2 2 4 1 1 1 14 14 28 2 2 2 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 14 14 14 18 18 36 15 15 15 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 13 8 10 20 10 20 20 9 11 21 11 21 21 6 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 3 5 5 4 6 6 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.8709 117.9846 106.2913 110.081 110.52 110.6919 111.2628 108.0092 105.8839 110.2497 111.0272 111.987 110.5056 107.242 106.1227 110.2146 111.7217 110.3311 112.2196 106.287 107.4257 110.973 110.4873 110.7805 111.0045 106.2136 107.4326 110.0757 111.2252 110.856 111.3345 105.9558 122.2112 108.5995 129.1675 121.811 109.4305 128.7075 107.4283 109.3935 101.8702 113.1056 113.5779 110.7447 108.8758 101.0697 108.9128 113.4974 112.8355 110.9067 111.2203 109.7894 110.0959 110.4402 110.6743 104.4131 111.1627 109.9069 109.6615 110.5264 110.2927 105.12 111.3621 109.8123 110.1111 109.5866 109.7186 106.1125 111.3836 109.8725 110.0701 109.6004 109.6745 106.1006 111.3769 111.2972 111.6395 107.5766 107.1045 107.6238 111.5519 111.2667 111.6876 107.4485 107.135 107.5155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 13 13 11 11 11 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 8 8 20 20 9 9 9 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 9 9 21 21 5 5 5 24 24 24 25 25 25 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 5 14 28 29 4 6 15 30 31 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 1 3 1 3 1 3 5 22 23 5 22 23 5 22 23 8 26 27 8 26 27 8 26 27 2 4 2 4 2 4 6 26 27 6 26 27 6 26 27 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 11.3087 -170.2462 92.4289 -30.7024 -147.9418 5.0327 -177.3514 80.4401 -159.8079 -42.9746 -24.706 94.7561 -147.3138 95.2141 -145.3238 -27.3937 -145.5563 -26.0943 91.8358 13.7184 134.9537 -107.5015 -105.8041 15.4313 132.9761 134.0895 -104.6751 12.8697 63.6952 -118.0017 -179.0884 -0.7853 -57.055 121.2481 26.1518 -93.2339 148.4438 -95.1722 145.442 27.1198 146.1236 26.7378 -91.5844 -17.6682 103.1328 -139.7432 102.5284 -136.6706 -19.5466 -137.9805 -17.1795 99.9445 168.4093 -14.1871 50.7927 -131.8037 -70.5974 106.8062 2.445 -117.8627 124.452 -118.9111 120.7811 3.0958 123.3395 3.0318 -114.6535 -175.7023 -53.1647 61.2493 -54.8839 67.6537 -177.9323 72.4441 -165.0182 -50.6043 171.6518 48.9627 -66.1235 59.9418 -62.7473 -177.8336 -67.3069 170.004 54.9177 -178.771 59.6604 -56.8306 59.0677 -62.5009 -178.992 -56.055 -177.6237 65.8853 179.7303 58.0888 -58.3991 -57.9385 -179.58 63.9321 57.8723 -63.7692 179.7429 -58.1735 -178.2166 61.5017 63.5263 -56.5167 -176.7984 179.6591 59.616 -60.6657 -59.359 -179.3371 60.5073 62.4404 -57.5377 -177.6933 178.5414 58.5632 -61.5923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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= 13861 NPrTT= 69112 LenC2= 12505 LenP2D= 38943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.91D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00136 0.00272 0.00315 0.00346 0.00374 0.00416 0.00429 0.00542 0.00687 0.00880 0.01175 0.01904 0.02048 0.02197 0.02370 0.03549 0.03579 0.03624 0.03668 0.03952 0.04289 0.04362 0.04538 0.04755 0.04839 0.04841 0.04872 0.04918 0.04973 0.05016 0.05116 0.05208 0.05254 0.05480 0.05491 0.05500 0.05515 0.05577 0.05588 0.05654 0.05988 0.06131 0.06702 0.06894 0.07079 0.07275 0.07484 0.08104 0.08187 0.08270 0.08273 0.08925 0.10057 0.11518 0.11679 0.12002 0.12060 0.12079 0.12136 0.13431 0.13633 0.13846 0.14492 0.15936 0.15981 0.15994 0.16006 0.16017 0.16041 0.18410 0.19509 0.21101 0.21418 0.21643 0.22031 0.22276 0.22960 0.24001 0.24648 0.25225 0.25427 0.25868 0.26382 0.26740 0.27365 0.28429 0.29059 0.29200 0.29202 0.29601 0.29745 0.29875 0.29986 0.30223 0.31316 0.31908 0.32038 0.32313 0.32536 0.32569 0.32732 0.32764 0.32803 0.32829 0.32855 0.32873 0.32952 0.33038 0.33171 0.33217 0.33258 0.33290 0.33382 0.33408 0.33589 0.33983 0.34012 0.34097 0.34119 0.34167 0.34227 0.36007 0.37338 0.39639 0.48612 0.51213 0.81255 0.99983 RFO step: Lambda=-1.46539667D-08. 1 2 3 0.00268562 0.00000211 0.00000000 0.00000214 0.00000160 0.00000160 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 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 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 2.63447 2.82872 2.63024 2.83097 2.37076 2.37199 2.96996 2.95285 2.89380 2.08704 2.92556 2.93715 2.89850 2.09364 2.08796 2.08075 2.94459 2.08642 2.08534 2.09078 2.08054 2.90004 2.08860 2.08406 2.89973 2.08402 2.08848 2.92348 2.08977 2.09298 2.92389 2.09292 2.09040 2.91807 2.09586 2.09683 2.91787 2.09561 2.09682 2.08962 2.08912 2.09028 2.08940 2.08895 2.09040 2.03426 2.03319 1.84279 1.93271 1.90772 1.95320 1.96631 1.86194 1.79742 1.93343 1.94760 1.99350 1.93808 1.85614 1.82076 1.90485 1.96490 1.90434 1.97533 1.89173 1.85868 1.90008 1.94743 1.92817 1.94927 1.88022 1.82610 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0.00003 -0.00003 0.00031 0.00023 0.00033 -0.00012 0.00001 -0.00002 0.00001 0.00015 0.00012 -0.00010 0.00004 0.00001 0.00043 0.00063 0.00059 0.00039 0.00058 0.00055 0.00039 0.00058 0.00055 0.00065 0.00040 0.00071 0.00046 0.00073 0.00048 -0.00025 -0.00032 -0.00032 -0.00024 -0.00031 -0.00031 -0.00026 -0.00033 -0.00033 0.00052 0.00064 0.00052 0.00054 0.00066 0.00054 0.00044 0.00056 0.00045 0.00096 0.00089 0.00086 0.00079 0.00099 0.00093 -0.00061 -0.00075 -0.00066 -0.00083 -0.00098 -0.00088 -0.00078 -0.00093 -0.00083 -0.00115 -0.00106 -0.00104 -0.00111 -0.00101 -0.00100 -0.00108 -0.00099 -0.00097 -0.00268 -0.00262 -0.00248 -0.00274 -0.00268 -0.00254 -0.00271 -0.00264 -0.00251 0.00001 -0.00002 -0.00003 -0.00009 -0.00012 -0.00014 -0.00011 -0.00014 -0.00016 -0.00040 -0.00044 -0.00042 -0.00056 -0.00060 -0.00058 -0.00052 -0.00056 -0.00054 -0.00054 -0.00057 -0.00056 -0.00049 -0.00052 -0.00051 -0.00048 -0.00050 -0.00050 -0.00025 -0.00021 -0.00019 -0.00009 -0.00005 -0.00003 -0.00018 -0.00013 -0.00012 2.63447 2.82874 2.63025 2.83082 2.37078 2.37195 2.97000 2.95284 2.89383 2.08702 2.92547 2.93723 2.89850 2.09366 2.08797 2.08076 2.94452 2.08644 2.08534 2.09076 2.08056 2.90001 2.08861 2.08406 2.89974 2.08404 2.08848 2.92346 2.08977 2.09299 2.92382 2.09295 2.09042 2.91806 2.09586 2.09683 2.91786 2.09563 2.09682 2.08962 2.08913 2.09029 2.08940 2.08895 2.09040 2.03425 2.03323 1.84278 1.93270 1.90769 1.95332 1.96630 1.86187 1.79753 1.93342 1.94764 1.99344 1.93800 1.85614 1.82080 1.90485 1.96486 1.90444 1.97524 1.89172 1.85876 1.90019 1.94730 1.92825 1.94916 1.88020 1.82619 1.89206 1.96196 1.92895 1.96792 1.88566 2.15041 1.92328 2.20947 2.14777 1.95137 2.18362 1.92526 1.89559 1.81420 1.94165 1.95737 1.92493 1.92457 1.81282 1.89624 1.95735 1.94186 1.92607 1.94737 1.90795 1.90682 1.92099 1.91473 1.86405 1.94656 1.90689 1.90923 1.91347 1.91878 1.86717 1.95793 1.90864 1.91610 1.90957 1.91069 1.85822 1.95718 1.90879 1.91541 1.91031 1.91103 1.85850 1.93400 1.94483 1.93719 1.88508 1.87725 1.88296 1.93433 1.94456 1.93674 1.88529 1.87751 1.88291 0.12755 -3.00688 1.52535 -0.60685 -2.65636 0.09552 -3.07631 1.52844 -2.65442 -0.60400 -0.43970 1.59383 -2.58809 1.67787 -2.57178 -0.47053 -2.55908 -0.52555 1.57571 0.03027 2.10961 -2.10077 -2.07387 0.00547 2.07828 2.11123 -2.09261 -0.01981 1.23251 -1.90163 -2.99969 0.14936 -0.84167 2.30739 0.67969 -1.35413 2.82132 -1.45887 2.79049 0.68276 2.75976 0.72595 -1.38179 -0.66164 1.39701 -2.80296 1.43614 -2.78841 -0.70518 -2.74839 -0.68974 1.39348 2.72967 -0.44290 0.70965 -2.46292 -1.43416 1.67645 0.38884 -1.64445 2.52628 -1.67210 2.57779 0.46534 2.51871 0.48541 -1.62704 -3.12135 -0.99248 1.04161 -1.01654 1.11234 -3.13676 1.14864 -3.00567 -0.97159 -3.14088 1.02415 -1.01445 1.13125 -0.98690 -3.02550 -1.03557 3.12946 1.09086 -3.12536 1.03593 -0.99682 1.03649 -1.08541 -3.11815 -1.00973 -3.13163 1.11881 -3.12111 1.03963 -0.99313 -1.00679 -3.12923 1.12119 1.04118 -1.08127 -3.11403 -1.03425 -3.13380 1.05037 1.08711 -1.01243 -3.11145 3.11731 1.01776 -1.08125 -1.03360 -3.13345 1.05127 1.08797 -1.01187 -3.11035 3.11911 1.01926 -1.07921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.012857 0.002685 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.272428e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 12 11 13 10 11 7 8 10 20 7 9 11 21 22 23 9 24 25 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 40 41 42 43 44 45 1.3941 1.4969 1.3919 1.4981 1.2546 1.2552 1.5716 1.5626 1.5313 1.1044 1.5481 1.5543 1.5338 1.1079 1.1049 1.1011 1.5582 1.1041 1.1035 1.1064 1.101 1.5346 1.1052 1.1028 1.5345 1.1028 1.1052 1.547 1.1059 1.1076 1.5473 1.1075 1.1062 1.5442 1.1091 1.1096 1.5441 1.1089 1.1096 1.1058 1.1055 1.1061 1.1057 1.1054 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 22 5 5 5 9 9 24 6 6 6 8 8 26 1 1 3 2 2 4 1 1 1 14 14 28 2 2 2 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 14 14 14 18 18 36 15 15 15 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 13 8 10 20 10 20 20 9 11 21 11 21 21 6 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 3 5 5 4 6 6 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.5543 116.493 105.5841 110.7364 109.3041 111.91 112.661 106.6811 102.9844 110.7776 111.5891 114.2191 111.0439 106.3489 104.3218 109.1399 112.5803 109.1108 113.1779 108.3879 106.4945 108.8668 111.5798 110.4761 111.6851 107.7288 104.6277 108.4028 112.4171 110.5191 112.754 108.045 123.2094 110.2 126.589 123.0558 111.8113 125.1081 110.3071 108.6108 103.9488 111.2435 112.1529 110.2896 110.2777 103.8581 108.6445 112.1531 111.2582 110.3557 111.5776 109.3133 109.2563 110.0618 109.7084 106.8016 111.5219 109.2674 109.3926 109.6348 109.9321 106.9813 112.1822 109.3544 109.7866 109.4096 109.475 106.4679 112.1364 109.3571 109.7493 109.4565 109.4932 106.4869 110.809 111.4304 110.9947 108.0064 107.5591 107.8847 110.8265 111.4175 110.9661 108.0211 107.5719 107.8828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 13 13 11 11 11 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 8 8 20 20 9 9 9 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 9 9 21 21 5 5 5 24 24 24 25 25 25 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 10 12 12 12 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 5 14 28 29 4 6 15 30 31 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 1 3 1 3 1 3 5 22 23 5 22 23 5 22 23 8 26 27 8 26 27 8 26 27 2 4 2 4 2 4 6 26 27 6 26 27 6 26 27 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 7.2907 -172.2853 87.3962 -34.7633 -152.1928 5.4711 -176.2576 87.5553 -152.1002 -34.6256 -25.1857 91.3192 -148.286 96.1343 -147.3607 -26.9659 -146.6189 -30.114 90.2808 1.7099 120.836 -120.399 -118.8459 0.2803 119.0453 120.9424 -119.9314 -1.1664 70.5801 -108.9781 -171.9103 8.5315 -48.2659 132.1759 38.9579 -77.5673 161.6684 -83.5735 159.9013 39.137 158.1376 41.6124 -79.1519 -37.9388 80.0061 -160.6274 82.2536 -159.8015 -40.4351 -157.4964 -39.5515 79.8149 156.3439 -25.4273 40.611 -141.1602 -82.2282 96.0006 22.3139 -94.177 144.7832 -95.7569 147.7522 26.7124 144.356 27.8651 -93.1746 -178.7742 -56.8039 59.7395 -58.1799 63.7904 -179.6662 65.8739 -172.1558 -55.6124 -179.8054 58.8296 -57.9813 64.973 -56.3921 -173.2029 -59.1788 179.4561 62.6453 -179.0709 59.3553 -57.1115 59.3916 -62.1822 -178.649 -57.8471 -179.4209 64.1123 -178.8039 59.5914 -56.8785 -57.6526 -179.2573 64.2728 59.6845 -61.9202 -178.3902 -59.2273 -179.5207 60.2143 62.3149 -57.9785 -178.2435 178.6357 58.3424 -61.9226 -59.2061 -179.5213 60.2443 62.3417 -57.9735 -178.2079 178.7224 58.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,19,16,17,14,15,8,9,12,13,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s3s5;s2s4s6;s1;s2;s12;s13;s14;s15;s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.314618 0.000000 2.262789 4.499241 0.000000 3.676470 2.259419 3.657207 0.000000 2.352625 4.319341 2.468182 3.633700 0.000000 4.014295 2.363664 3.870887 2.463688 2.464721 0.000000 2.884103 3.706605 3.488175 2.867894 1.543065 1.540612 0.000000 3.716572 3.991150 2.873828 4.145417 1.543040 2.485814 2.469386 0.000000 4.530074 2.812824 3.741079 3.590336 2.484360 1.544707 2.462164 1.539057 0.000000 1.374701 4.497147 1.208197 3.384346 1.520439 3.290667 2.510751 2.520052 3.431418 0.000000 4.092666 1.374488 3.733012 1.209566 3.291663 1.519311 2.510389 3.415688 2.540031 3.457493 0.000000 1.464103 5.928738 2.726252 4.072985 3.728313 5.101814 4.161185 4.943977 5.676084 2.432118 4.791161 0.000000 6.024018 1.463251 5.074270 2.713479 5.462191 3.742771 4.927985 5.206843 4.180676 5.302610 2.432651 6.318378 0.000000 2.409333 5.416980 3.465075 3.309773 4.348943 4.979566 4.287253 5.510425 5.854801 3.211416 4.312687 1.524540 5.584802 0.000000 5.823910 2.430826 4.446628 3.216381 5.491465 4.385324 5.362693 5.174230 4.503271 5.006711 3.120933 5.921006 1.524588 5.351762 0.000000 3.783070 6.427657 4.502182 4.405796 5.800768 6.366126 5.796584 6.869386 7.199483 4.531122 5.497435 2.522766 6.282704 1.532562 5.864977 0.000000 7.058248 3.793123 5.669447 4.453953 6.967521 5.881574 6.839582 6.671003 6.019047 6.341953 4.543875 6.916670 2.522350 6.212292 1.533062 6.385629 0.000000 4.935420 6.489849 5.600473 4.501318 6.718224 6.768641 6.411508 7.724852 7.777196 5.603216 5.691978 3.880080 6.113635 2.526821 5.886209 1.526868 6.183461 0.000000 7.336215 4.954149 5.705157 5.402108 7.434853 6.798751 7.593207 7.112772 6.742180 6.599770 5.554519 7.023101 3.879941 6.509589 2.527308 6.481244 1.526564 6.464843 0.000000 2.574194 5.399890 3.152962 4.624824 1.115251 3.377764 2.198023 2.207463 3.340742 2.145697 4.343531 4.010923 6.569412 4.863633 6.594785 6.312142 8.059328 7.337881 8.467903 0.000000 4.936874 2.687550 4.983585 3.066571 3.385743 1.116318 2.203140 3.357879 2.200089 4.346284 2.135395 6.033545 4.070215 5.786417 5.010341 7.163194 6.438551 7.409644 7.510380 4.134884 0.000000 3.593081 4.505308 4.455346 3.805390 2.185774 2.185099 1.104142 3.013170 2.993552 3.395934 3.396689 4.938117 5.804061 5.117861 6.371458 6.644031 7.853732 7.236081 8.660541 2.362694 2.373896 0.000000 2.466686 3.936434 3.575682 2.447237 2.209536 2.213604 1.110325 3.395024 3.398009 2.572610 2.581102 3.534176 4.935847 3.420471 5.373086 4.926123 6.750016 5.465553 7.513634 2.778961 2.788543 1.771888 0.000000 3.877373 4.176525 2.392927 4.410619 2.199110 3.234546 3.326266 1.109070 2.193155 2.528345 3.777460 4.885965 5.178455 5.535444 4.829889 6.747491 6.241245 7.674620 6.472046 2.862596 4.200609 4.026152 4.080418 0.000000 4.426891 4.918187 3.750840 5.180339 2.188296 3.262872 3.124111 1.102901 2.191334 3.343140 4.401791 5.733943 6.193265 6.436687 6.196161 7.820947 7.683863 8.734315 8.094697 2.345036 3.921199 3.326478 4.136688 1.769041 0.000000 5.433199 3.476250 4.771321 4.494028 3.222265 2.185241 3.077187 2.190189 1.103870 4.391025 3.375946 6.665064 4.885736 6.862983 5.362998 8.243788 6.841330 8.788947 7.624941 3.848468 2.335488 3.251031 4.103949 2.939766 2.328022 0.000000 5.059024 2.346280 3.835683 3.653025 3.275208 2.202210 3.346292 2.198598 1.107003 3.859035 2.575139 6.016385 3.540650 6.099502 3.719459 7.304224 5.182155 7.810655 5.880052 4.223248 2.826676 4.020019 4.121934 2.335960 2.910537 1.765169 0.000000 2.106693 6.084921 2.349127 4.480895 4.032044 5.499331 4.734619 4.996082 5.826785 2.550211 5.113001 1.104723 6.366783 2.206010 5.713214 2.778036 6.618180 4.216384 6.500180 4.372355 6.521870 5.599711 4.282462 4.691972 5.791970 6.858586 6.013963 0.000000 2.006117 6.937589 3.637604 5.013208 4.337988 5.908281 4.776687 5.669172 6.508773 3.211091 5.737090 1.102980 7.373744 2.210431 7.019535 2.923071 7.996301 4.303585 8.073794 4.359279 6.780173 5.380525 4.112561 5.679485 6.333700 7.435206 6.952408 1.816637 0.000000 7.042480 1.995197 6.017725 3.707248 6.260506 4.338001 5.685115 5.817636 4.622344 6.251880 3.240359 7.402996 1.104200 6.682380 2.210438 7.368260 2.821517 7.129279 4.242938 7.357705 4.462861 6.465411 5.803145 5.807518 6.714700 5.133288 3.882353 7.438238 8.457245 0.000000 6.017668 2.099130 5.421184 2.465660 5.778321 4.048823 5.057311 5.795567 4.820644 5.533486 2.605752 6.179124 1.103750 5.215340 2.201988 5.812410 2.870304 5.420940 4.268599 6.853798 4.291665 5.906243 4.836049 5.859552 6.814532 5.547777 4.367086 6.351423 7.185287 1.818611 0.000000 2.602439 4.349892 3.078488 2.304982 3.991001 4.199689 3.814240 4.946076 5.076824 2.944961 3.331327 2.172096 4.471471 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6.991040 1.105517 7.237963 8.427867 8.789822 8.684895 6.913207 8.606637 9.863788 10.237524 9.678943 4.929330 4.999075 8.303563 6.581798 3.825766 3.815686 8.137188 6.431459 2.525590 2.529151 6.105694 7.879978 1.789049 0.000000 5.216716 7.288910 6.087763 5.091984 7.036192 7.210811 6.671954 8.200379 8.465401 5.981289 6.335280 4.248945 7.021750 2.832366 7.094855 2.198163 7.263357 1.106127 7.794319 7.512165 7.635891 7.432279 5.668415 8.087164 9.142270 9.257626 8.936886 4.806140 4.483383 7.966177 6.168186 3.179836 2.608756 8.082334 6.358954 3.106744 2.545955 6.422772 8.126556 1.784454 1.787949 0.000000 6.324011 5.207626 4.352573 5.339450 6.641834 6.804797 7.244367 6.434987 6.902880 5.556418 5.590540 5.872720 4.250572 5.738684 2.820807 5.769279 2.195586 6.205892 1.105662 7.509216 7.658474 8.325964 7.208990 5.453674 7.217618 7.999252 6.565454 5.090571 6.831330 4.840303 4.480140 5.019479 6.734733 3.138925 2.615636 4.936819 6.672342 2.545247 3.106069 5.567143 6.544348 7.158768 0.000000 7.989528 5.995092 6.030839 6.427234 8.184088 7.968094 8.624762 7.851901 8.085358 7.202093 6.640534 7.522842 4.744152 7.185186 3.530936 7.073499 2.202874 7.203383 1.105423 9.118677 8.686328 9.702730 8.584172 6.878941 8.651588 9.165902 7.574381 6.799370 8.489695 4.989187 4.937074 6.394594 8.121734 3.812558 3.824681 6.259439 8.018374 2.525878 2.529499 6.424564 7.403877 8.154861 1.789045 0.000000 7.441790 5.210444 5.230153 6.069892 7.219598 7.101356 7.823667 6.625561 6.914979 6.427653 5.979690 7.264244 4.245994 7.212135 2.831368 7.433585 2.197754 7.835396 1.106190 8.131429 7.883598 8.846610 7.998336 5.592575 7.306204 7.954754 6.322891 6.504405 8.265148 4.476012 4.809492 6.386306 8.145666 2.604528 3.181397 6.662912 8.364063 3.106782 2.545114 7.103890 8.231060 8.727619 1.784556 1.787901 0.000000 0.3229757 0.2942700 0.1949414 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= 238 238 239 239 239 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 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 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 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 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 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= 13861 NPrTT= 69112 LenC2= 12452 LenP2D= 38709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.70D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -886.450408754368 -886.463982386477 -0.013573632109 -886.788979934208 -0.324997547731 -886.747983932179 0.040996002029 -886.934191837664 -0.186207905485 -886.953306541339 -0.019114703675 -886.953770120333 -0.000463578994 -886.953820115067 -0.000049994734 -886.953823448491 -0.000003333424 -886.953630871298 0.000192577193 -886.953630991724 -0.000000120426 -886.953631196753 -0.000000205030 -886.953631409511 -0.000000212758 -886.953631429626 -0.000000020115 -886.953631429921 -0.000000000295 -886.953631430055 -0.000000000135 -886.953631430087 -0.000000000032 -886.953631430 17 8.834308402539e+02 -5.220760462956e+03 1.875322032693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98821174e-01 -3.91715481e-01 3.45308239e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015573434 -0.004003555 0.010226463 0.001363764 -0.019599980 -0.000779056 -0.048797461 0.005198689 -0.050729504 0.006616190 0.066268369 0.015713858 0.004927773 -0.002880440 -0.008982041 0.003863628 0.002045033 0.008059682 0.007124739 0.002134724 0.015099990 0.004794732 -0.003588148 -0.012217943 -0.009266920 -0.013801769 -0.004876007 0.041932491 -0.009395369 0.037612695 -0.001845958 -0.055609361 -0.007283672 0.005847703 0.002993621 0.001712898 -0.002602469 -0.005221478 0.000634544 -0.006290074 -0.002017253 -0.000652518 0.001374448 0.003919620 -0.001048258 0.000734401 0.001775315 -0.001877059 -0.001895299 0.000651642 0.001742232 -0.003947426 0.003027103 0.001229146 -0.003195310 0.003469171 -0.003026809 -0.006692301 0.003393294 0.000980866 -0.001706162 0.004632488 -0.004612136 0.000279583 -0.002095569 -0.001176837 -0.000007176 -0.004751023 -0.002283776 0.002212223 0.001532457 0.003269256 0.001108130 -0.000918552 0.000714198 0.000803511 -0.000437296 0.000818227 0.002697726 -0.000319931 0.003067528 -0.001503475 0.001758663 0.000578515 -0.003312777 0.006342249 -0.000590353 -0.005320993 0.005424680 -0.001233034 -0.002504710 0.002428407 -0.000469504 0.003627280 0.005147907 -0.002538084 0.002318021 0.002018476 -0.000464254 -0.002690455 -0.002061209 0.001484255 -0.002959323 -0.000723188 0.002078801 -0.000031628 -0.000709326 -0.000450304 0.001057400 0.000955013 0.000157946 0.000480546 0.000320028 0.000501455 -0.000111091 -0.001199812 0.000094343 -0.003632742 -0.004437037 -0.000684303 -0.003328889 0.006449104 -0.000287888 0.003691177 -0.000102231 0.005557899 0.004304234 0.003989997 0.000297476 -0.006005536 0.002894293 -0.001252682 0.000915040 -0.004897816 -0.004116254 0.066268369 0.011753553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.970552702109 -886.970558825582 -0.000006123472 -886.970558602854 0.000000222728 -886.970558856314 -0.000000253460 -886.970558860283 -0.000000003969 -886.970558861028 -0.000000000745 -886.970558861122 -0.000000000095 -886.970558861125 -0.000000000003 -886.970558861 8 8.825396669488e+02 -5.195942409173e+03 1.863568444192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.799553 -18.794668 -18.754755 -18.752331 -10.021978 -10.018226 -9.946480 -9.942760 -9.918987 -9.915716 -9.900686 -9.894180 -9.892645 -9.890568 -9.889332 -9.887420 -9.883952 -9.878539 -9.877404 -1.001164 -0.996526 -0.923256 -0.919733 -0.772059 -0.720897 -0.717240 -0.685044 -0.661815 -0.648829 -0.641923 -0.592935 -0.580221 -0.545597 -0.527021 -0.519320 -0.515382 -0.484215 -0.477079 -0.461032 -0.444693 -0.438587 -0.417555 -0.416360 -0.403644 -0.400528 -0.395150 -0.394356 -0.378731 -0.373178 -0.368399 -0.361423 -0.356713 -0.343432 -0.340317 -0.328891 -0.322277 -0.313727 -0.312341 -0.305289 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 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 1.13240 0.85927 0.95040 0.90082 1.19343 0.98129 1.24017 0.39108 0.16291 0.44692 1.13240 0.85927 0.95039 0.90191 0.98792 1.19116 1.23609 0.16355 0.38585 0.45005 1.13251 0.85916 0.97219 0.86468 1.04660 1.30298 1.03210 0.26541 0.44182 0.33882 1.13251 0.85916 0.97170 0.86772 1.29993 1.05029 1.03178 0.44792 0.22217 0.37390 1.17432 0.81403 0.72425 0.62376 0.92066 0.84586 0.85872 0.16613 0.04188 0.04791 1.17432 0.81402 0.72589 0.61089 0.84555 0.87429 0.90869 0.04635 0.08944 0.14575 1.17432 0.81416 0.72478 0.66185 0.87575 0.92517 0.84950 0.13759 0.21662 0.10549 1.17429 0.81424 0.72153 0.64277 0.90547 0.86221 0.89334 0.18334 0.13092 0.15260 1.17431 0.81422 0.72492 0.63882 0.93417 0.88664 0.83192 0.21089 0.14628 0.07441 1.17469 0.81387 0.80882 0.25749 0.80153 0.87638 0.74226 0.08611 0.04818 0.15613 1.17468 0.81387 0.80822 0.26483 0.85171 0.85273 0.71849 0.04166 0.05873 0.16557 1.17445 0.81411 0.74866 0.62873 0.93336 0.68872 0.95094 0.17124 0.05992 0.13610 1.17445 0.81410 0.74900 0.62892 0.73307 0.89674 0.94239 0.08358 0.16425 0.11882 1.17427 0.81424 0.72667 0.61258 0.90620 0.88838 0.87542 0.14558 0.11223 0.10346 1.17428 0.81424 0.72669 0.61254 0.90247 0.90606 0.86109 0.14100 0.14153 0.07595 1.17430 0.81431 0.72355 0.61161 0.89501 0.86888 0.88656 0.13345 0.11356 0.12722 1.17430 0.81431 0.72350 0.61261 0.87754 0.89481 0.87823 0.13283 0.13771 0.10370 1.17426 0.81437 0.72529 0.68480 0.90179 0.91632 0.88140 0.20428 0.22189 0.16469 1.17426 0.81437 0.72519 0.68555 0.92030 0.91020 0.86956 0.22812 0.21697 0.14455 0.51296 0.23250 0.51093 0.22752 0.51501 0.26470 0.50937 0.21791 0.50934 0.22885 0.51582 0.26704 0.51549 0.27796 0.51192 0.24176 0.50983 0.26594 0.51624 0.26498 0.51600 0.26552 0.50975 0.26460 0.50919 0.23227 0.51200 0.29156 0.51202 0.29008 0.50924 0.23383 0.51356 0.28707 0.51421 0.29643 0.51352 0.28663 0.51419 0.29656 0.51043 0.27087 0.51144 0.27515 0.51072 0.27828 0.51026 0.26875 0.51139 0.27459 0.51067 0.27875 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258696 -0.258599 -0.256269 -0.257076 -0.217524 -0.235193 -0.485235 -0.480700 -0.436581 0.234544 0.249515 -0.306220 -0.305325 -0.359036 -0.355841 -0.348455 -0.349531 -0.689096 -0.689081 0.254545 0.261551 0.220288 0.272716 0.261813 0.217135 0.206550 0.246319 0.224232 0.218781 0.218480 0.225648 0.258536 0.196444 0.197902 0.256929 0.199374 0.189353 0.199846 0.189248 0.218702 0.213417 0.211005 0.220994 0.214020 0.210573 0.00000 4.46447703e-02 -2.67904847e-01 1.37863466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1135 -0.6809 0.3504 0.7742 -107.1510 -107.0901 -119.5940 -1.4199 0.3447 -1.4807 4.1273 4.1883 -8.3156 -1.4199 0.3447 -1.4807 33.2922 -15.6778 15.2478 41.6774 -24.1568 1.9027 23.7764 -18.5109 3.5682 -1.9592 -3394.3753 -3806.0293 -1131.7520 -2.6768 -210.7435 -10.3880 -126.6788 -190.3962 -117.2954 -1168.0810 -755.2511 -815.0705 -39.1470 -56.8711 0.7393 0 -886.9705589 6.492E-9 6.791E-6 3.0685633,3.1138755,-6.1824387,-1.0556451,0.2562779,-1.1008809 C01 [X(C15H26O4)] 0.0446448 -0.2679048 0.1378635 @ 0.000015657 -0.000003761 -0.000007703 -0.000017421 0.000007264 -0.000008750 -0.000008321 0.000007047 -0.000008264 0.000003094 -0.000010784 0.000000991 0.000002243 -0.000008119 -0.000011581 0.000004827 -0.000000234 -0.000000509 -0.000011947 -0.000003620 0.000008438 -0.000005677 -0.000008804 0.000021538 0.000000486 0.000008784 -0.000010306 -0.000000945 -0.000002359 0.000016195 -0.000000484 0.000020724 -0.000004185 -0.000009204 -0.000000867 0.000002974 0.000017082 -0.000016444 0.000012565 0.000001063 0.000001290 -0.000006621 -0.000015975 0.000010437 0.000002978 0.000007559 -0.000002302 -0.000002664 0.000011143 -0.000009586 -0.000003269 0.000004785 0.000001808 -0.000007159 0.000002634 0.000000827 0.000002458 -0.000004245 -0.000002936 0.000000083 0.000000699 -0.000000636 0.000007552 -0.000000053 -0.000000466 0.000001830 -0.000003708 0.000001649 -0.000001167 -0.000010765 -0.000005946 -0.000008488 -0.000001006 -0.000005376 0.000010928 -0.000004720 -0.000004029 0.000000489 -0.000004338 -0.000001102 0.000001154 0.000002525 -0.000007268 -0.000008090 0.000001855 -0.000004325 -0.000003364 -0.000011312 0.000010419 0.000005199 0.000006657 0.000005124 0.000001642 0.000001534 0.000005616 0.000000929 0.000004395 -0.000003388 -0.000002710 0.000004544 -0.000005145 0.000003001 0.000000549 0.000004530 0.000003510 0.000002390 -0.000000317 -0.000005224 0.000005039 -0.000000809 -0.000005192 -0.000004658 0.000007754 0.000002551 -0.000000150 0.000003385 0.000004515 0.000003132 0.000002136 -0.000002177 0.000007358 0.000003329 -0.000004925 0.000007379 -0.000000370 -0.000002773 -0.000000750 0.000003210 -0.000000444 -0.000000390 0.000003060 0.000002810 -0.000002563 0.000000602 0.000001235 244.15809999999988 AuxInfo=1/0/N:18,19,16,17,14,15,8,9,12,13,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s3s5;s2s4s6;s1;s2;s12;s13;s14;s15;s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000199344 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,8,9,12,13,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s3s5;s2s4s6;s1;s2;s12;s13;s14;s15;s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2510.inp" -scrdir="/scratch/" chk=000199344-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 000199344 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000217 0.000061 0.077220 0.025702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.757208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.8637532798 242 560 242 74 74 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,16,17,14,15,8,9,12,13,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s3s5;s2s4s6;s1;s2;s12;s13;s14;s15;s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323987 0.000000 2.330935 4.000509 0.000000 3.764760 2.327813 3.299538 0.000000 2.400586 4.119774 2.491815 3.529507 0.000000 4.166803 2.424110 3.799563 2.478440 2.463844 0.000000 3.032176 3.735279 3.489801 2.886583 1.571637 1.548140 0.000000 3.782506 3.650370 2.901773 4.003626 1.562580 2.463131 2.496240 0.000000 4.724725 2.850694 3.919033 3.701670 2.500459 1.554272 2.427712 1.558212 0.000000 1.394104 4.265350 1.254552 3.234877 1.531331 3.315746 2.553290 2.563670 3.596783 0.000000 4.190934 1.391860 3.395635 1.255206 3.168923 1.533822 2.536546 3.209709 2.593129 3.325383 0.000000 1.496895 5.975020 2.769687 4.206470 3.793523 5.289167 4.335989 5.021743 5.945348 2.459683 4.934102 0.000000 5.934597 1.498086 4.389350 2.762271 5.207821 3.814839 4.948883 4.828301 4.275142 4.958132 2.458015 6.241842 0.000000 2.488028 5.665995 3.420304 3.583257 4.462801 5.265641 4.529726 5.651609 6.235973 3.240434 4.610686 1.534634 5.732335 0.000000 5.707760 2.488420 3.759741 3.401378 5.213892 4.514346 5.399074 4.773763 4.682603 4.661467 3.239943 5.835903 1.534471 5.540207 0.000000 3.867723 6.759862 4.508105 4.753147 5.933058 6.697839 6.061941 7.036254 7.650467 4.595246 5.861540 2.548462 6.529971 1.547037 6.179874 0.000000 6.774734 3.868201 4.869815 4.503722 6.628750 5.980940 6.812515 6.275383 6.228074 5.878762 4.601428 6.603999 2.547667 6.143765 1.547259 6.424759 0.000000 5.053491 6.996401 5.575462 4.944869 6.890914 7.170573 6.723288 7.942365 8.303596 5.681184 6.168805 3.927046 6.586203 2.565477 6.455031 1.544175 6.499053 0.000000 7.083357 5.053234 5.033679 5.566444 7.130394 6.954800 7.611549 6.752789 7.011107 6.207669 5.687718 6.754922 3.925902 6.518466 2.564882 6.613393 1.544068 6.886880 0.000000 2.532957 5.206441 3.210130 4.524577 1.104414 3.365806 2.199404 2.234091 3.277831 2.129699 4.231579 4.003059 6.311990 4.903273 6.272440 6.359002 7.663530 7.429325 8.070195 0.000000 5.061530 2.830452 4.881204 3.000884 3.433515 1.107908 2.210520 3.424153 2.209048 4.355179 2.129964 6.169197 4.215051 5.990342 5.192205 7.406631 6.598190 7.713318 7.714272 4.199176 0.000000 3.737067 4.574821 4.467731 3.884461 2.197625 2.176600 1.104899 2.994532 2.794004 3.433553 3.461296 5.123746 5.888516 5.389966 6.422454 6.934854 7.863640 7.591696 8.678828 2.362016 2.431861 0.000000 2.676907 4.050573 3.589864 2.537142 2.238611 2.225077 1.101084 3.425057 3.414845 2.631289 2.684789 3.781008 5.048620 3.725725 5.529187 5.249506 6.807344 5.815464 7.637344 2.774495 2.720561 1.789058 0.000000 3.891378 3.440876 2.347106 3.971000 2.185504 3.017438 3.238658 1.104085 2.202426 2.519242 3.256590 4.885216 4.357644 5.514318 4.002195 6.758740 5.444987 7.686507 5.776259 2.948277 4.049533 3.943355 3.986618 0.000000 4.407646 4.643751 3.686731 5.096702 2.219865 3.373722 3.260715 1.103513 2.217318 3.307266 4.283520 5.700878 5.833816 6.510996 5.706991 7.890088 7.189223 8.889733 7.547903 2.394056 4.200241 3.460417 4.245963 1.782908 0.000000 5.379746 3.777305 4.871751 4.587174 3.042244 2.173850 2.810154 2.204702 1.106391 4.381877 3.497157 6.714102 5.247827 7.057222 5.752066 8.525722 7.293300 9.182350 8.092066 3.530296 2.407007 2.731015 3.869043 3.065260 2.405574 0.000000 5.502281 2.442752 4.284978 3.972459 3.413927 2.221045 3.405883 2.228730 1.100976 4.262185 2.757298 6.587068 3.780946 6.794421 4.191245 8.112647 5.706369 8.690098 6.517169 4.258072 2.712757 3.854778 4.291478 2.417166 2.813946 1.786309 0.000000 2.125614 5.998443 2.404993 4.525040 4.066868 5.636651 4.870885 5.034678 6.087752 2.573149 5.159299 1.105241 6.121978 2.192212 5.454324 2.799691 6.118722 4.245549 6.047316 4.347305 6.610290 5.736305 4.489394 4.671991 5.678556 6.940064 6.598813 0.000000 2.062238 7.018431 3.735779 5.190657 4.447613 6.127184 4.995596 5.777086 6.768841 3.279440 5.918479 1.102837 7.333024 2.201756 6.935001 2.873886 7.675135 4.291091 7.759926 4.404893 6.963599 5.625251 4.405393 5.734740 6.332375 7.441613 7.492804 1.811946 0.000000 6.994966 2.062012 5.402689 3.732664 6.083202 4.462185 5.762620 5.522774 4.775631 5.971951 3.276432 7.342564 1.102817 6.819025 2.201599 7.580971 2.865524 7.546203 4.283404 7.182357 4.680529 6.615207 5.942733 5.071910 6.455502 5.644171 4.088524 7.207643 8.433315 0.000000 5.857253 2.127035 4.628979 2.403132 5.481979 4.065374 5.036542 5.399924 4.864302 5.101657 2.571723 6.010395 1.105175 5.249552 2.192202 5.945496 2.806684 5.793321 4.251108 6.568090 4.371976 5.992731 4.899284 5.019826 6.466368 5.814000 4.556893 6.003038 7.075482 1.812605 0.000000 2.703975 4.645066 2.962949 2.606742 4.141967 4.547157 4.104671 5.131308 5.548660 2.979041 3.677748 2.168087 4.636939 1.105861 4.514237 2.188603 5.158708 2.812138 5.686333 4.808787 5.269852 5.081888 3.381402 4.921477 6.093522 6.445241 5.989946 2.548449 3.099911 5.719186 4.146564 0.000000 2.727302 5.969384 4.145570 3.720231 4.613195 5.252969 4.378711 5.944553 6.385614 3.671645 4.768769 2.168614 6.183871 1.107558 6.233843 2.185329 6.918667 2.795113 7.447076 4.959756 5.826016 5.091996 3.410994 6.000583 6.789608 7.090611 7.047226 3.098436 2.508571 7.239800 5.619787 1.776991 0.000000 6.092469 2.720121 3.957220 4.117073 5.268566 4.668988 5.629428 4.520329 4.465642 4.888756 3.660781 6.373374 2.168589 6.301091 1.107524 7.020820 2.184550 7.434687 2.791667 6.287827 5.378355 6.584259 5.957986 3.657119 5.316330 5.490577 3.809202 5.914696 7.452975 2.513369 3.098446 5.326115 7.011522 0.000000 4.692304 2.714717 2.742303 2.938998 4.472541 4.212841 4.807034 4.265751 4.462911 3.705391 2.988181 4.757057 2.169214 4.560831 1.106194 5.243928 2.187382 5.697758 2.811859 5.488376 5.042963 5.879132 4.859284 3.479061 5.224189 5.567930 4.212961 4.349402 5.851603 3.101609 2.542311 3.592739 5.320870 1.779297 0.000000 4.159359 6.754411 4.287850 5.009772 6.113654 6.962907 6.451154 7.044274 7.753614 4.657784 6.029935 2.784697 6.380620 2.181888 5.787436 1.109080 5.884075 2.180093 5.852591 6.590859 7.763456 7.398699 5.774294 6.602259 7.877869 8.699818 8.109939 2.578519 3.232379 7.414865 5.898086 2.534103 3.098316 6.579810 4.846227 0.000000 4.168054 7.735141 5.170608 5.682213 6.440094 7.450716 6.633653 7.654873 8.376320 5.123808 6.761154 2.773782 7.591007 2.187855 7.215866 1.109593 7.482447 2.181320 7.576699 6.696499 8.161803 7.410098 5.799038 7.438171 8.423150 9.191453 8.923423 3.107217 2.652255 8.654321 7.027237 3.104328 2.549317 8.009146 6.240277 1.777349 0.000000 6.693836 4.166407 5.067740 4.296608 6.845224 6.157054 6.883656 6.726989 6.658075 5.988916 4.673425 6.363171 2.785627 5.674794 2.182022 5.799475 1.108949 5.667056 2.180506 7.873939 6.719099 7.952429 6.702418 5.984295 7.713248 7.725835 6.261043 5.970336 7.407029 3.223286 2.587980 4.703279 6.405690 3.097681 2.530770 5.318120 6.880116 0.000000 7.748383 4.161245 5.829535 5.166225 7.397157 6.473585 7.480591 6.900466 6.661755 6.795090 5.122759 7.656589 2.770382 7.151851 2.187564 7.448629 1.109588 7.408129 2.181457 8.459404 6.965224 8.485734 7.534401 6.102623 7.787596 7.671071 5.998316 7.204844 8.737420 2.639550 3.115264 6.131234 7.865897 2.548922 3.103231 6.942508 8.522315 1.777459 0.000000 5.202738 6.227097 5.348424 4.317966 6.729675 6.695612 6.481777 7.623508 7.839417 5.578267 5.537370 4.250296 5.680054 2.821583 5.624213 2.195547 5.592082 1.105779 6.121853 7.410105 7.199069 7.412882 5.635077 7.315217 8.632773 8.759780 8.113880 4.476032 4.845644 6.587597 4.831443 2.616251 3.143247 6.657220 4.986403 2.544327 3.105923 4.701107 6.440150 0.000000 5.995211 7.926232 6.429994 5.968014 7.907799 8.236398 7.808749 8.929362 9.333748 6.631723 7.182935 4.745337 7.384313 3.531494 7.151285 2.203203 6.991040 1.105517 7.237963 8.427867 8.789821 8.684895 6.913207 8.606637 9.863787 10.237524 9.678942 4.929330 4.999075 8.303563 6.581798 3.825767 3.815686 8.137188 6.431459 2.525590 2.529151 6.105694 7.879977 1.789049 0.000000 5.216715 7.288910 6.087763 5.091983 7.036191 7.210810 6.671953 8.200378 8.465401 5.981290 6.335280 4.248946 7.021750 2.832366 7.094854 2.198163 7.263356 1.106127 7.794318 7.512165 7.635891 7.432279 5.668415 8.087164 9.142269 9.257626 8.936885 4.806140 4.483384 7.966177 6.168186 3.179837 2.608756 8.082334 6.358954 3.106744 2.545955 6.422772 8.126555 1.784454 1.787949 0.000000 6.324011 5.207625 4.352572 5.339450 6.641834 6.804796 7.244366 6.434987 6.902880 5.556418 5.590540 5.872720 4.250572 5.738683 2.820807 5.769279 2.195586 6.205891 1.105662 7.509216 7.658473 8.325965 7.208990 5.453674 7.217617 7.999252 6.565453 5.090571 6.831329 4.840303 4.480139 5.019478 6.734732 3.138925 2.615636 4.936818 6.672342 2.545246 3.106069 5.567143 6.544348 7.158768 0.000000 7.989528 5.995092 6.030839 6.427235 8.184088 7.968094 8.624763 7.851902 8.085359 7.202093 6.640535 7.522842 4.744153 7.185186 3.530937 7.073500 2.202875 7.203383 1.105424 9.118678 8.686328 9.702731 8.584173 6.878941 8.651587 9.165903 7.574382 6.799371 8.489694 4.989188 4.937075 6.394594 8.121734 3.812559 3.824682 6.259439 8.018374 2.525877 2.529500 6.424564 7.403877 8.154861 1.789045 0.000000 7.441789 5.210445 5.230152 6.069892 7.219597 7.101355 7.823667 6.625561 6.914979 6.427653 5.979690 7.264244 4.245995 7.212134 2.831369 7.433585 2.197754 7.835396 1.106189 8.131429 7.883597 8.846611 7.998337 5.592575 7.306203 7.954753 6.322890 6.504405 8.265147 4.476013 4.809492 6.386305 8.145665 2.604528 3.181397 6.662911 8.364063 3.106782 2.545115 7.103889 8.231060 8.727618 1.784555 1.787902 0.000000 C15H26O4 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,16,17,14,15,8,9,12,13,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:45OOO1O1CCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s3s5;s2s4s6;s1;s2;s12;s13;s14;s15;s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3229758 0.2942700 0.1949414 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= 13861 NPrTT= 69112 LenC2= 12452 LenP2D= 38709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.70D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -886.472244609416 -886.630086138873 -0.157841529457 -886.713407944762 -0.083321805889 -886.007840300225 0.705567644537 -886.914641921065 -0.906801620840 -886.966897809808 -0.052255888743 -886.970518729442 -0.003620919634 -886.970658803200 -0.000140073758 -886.970717453661 -0.000058650461 -886.970724868036 -0.000007414375 -886.970590142733 0.000134725303 -886.970590674667 -0.000000531935 -886.970590621822 0.000000052846 -886.970590707538 -0.000000085717 -886.970590713760 -0.000000006222 -886.970590714482 -0.000000000722 -886.970590714613 -0.000000000131 -886.970590714599 0.000000000015 -886.970590715 18 8.825394983027e+02 -5.195942324483e+03 1.863568482186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470273. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.87D+02 3.81D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.11D+02 3.19D+00. 135 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.12D-01 4.38D-02. 135 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.86D-05 4.32D-04. 64 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.20D-09 4.17D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.38D-13 4.76D-08. 1 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.42D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 608 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.772 -6.206 181.410 2.367 2.702 145.282 297.431 8.200 283.219 13.933 15.608 234.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4112.399S Thu Nov 2 15:27:29 2017 -18.79955 -18.79466 -18.75477 -18.75235 -10.02199 -10.01824 -9.94648 -9.94275 -9.91899 -9.91572 -9.90069 -9.89418 -9.89264 -9.89057 -9.88934 -9.88741 -9.88395 -9.87854 -9.87740 -1.00116 -0.99652 -0.92326 -0.91973 -0.77206 -0.72089 -0.71724 -0.68505 -0.66181 -0.64883 -0.64192 -0.59293 -0.58022 -0.54560 -0.52702 -0.51932 -0.51538 -0.48421 -0.47708 -0.46104 -0.44469 -0.43859 -0.41755 -0.41636 -0.40365 -0.40053 -0.39515 -0.39436 -0.37873 -0.37318 -0.36840 -0.36142 -0.35672 -0.34343 -0.34031 -0.32889 -0.32228 -0.31373 -0.31234 -0.30529 -0.30277 -0.30092 -0.29663 -0.29376 -0.29218 -0.28960 -0.28568 -0.28152 -0.27815 -0.27685 -0.27326 -0.24725 -0.24275 -0.22195 -0.22000 -0.04500 -0.03681 0.04908 0.05549 0.07736 0.09005 0.09316 0.09990 0.10402 0.10489 0.11175 0.11601 0.12653 0.13203 0.13395 0.13747 0.14389 0.14684 0.14970 0.15538 0.15889 0.16272 0.16434 0.16844 0.17323 0.17710 0.18008 0.18278 0.18480 0.18695 0.19194 0.19730 0.19997 0.20499 0.21081 0.21499 0.21735 0.22058 0.23487 0.23732 0.23976 0.24304 0.25314 0.25878 0.26142 0.26460 0.27011 0.27399 0.27768 0.28086 0.28480 0.29827 0.30071 0.30886 0.31222 0.31769 0.32669 0.33236 0.33625 0.34511 0.35347 0.35707 0.36571 0.37088 0.37559 0.38716 0.40094 0.40849 0.41159 0.41485 0.42168 0.42430 0.43489 0.44302 0.44419 0.45607 0.46206 0.46795 0.47547 0.47802 0.49084 0.50251 0.51376 0.51884 0.52486 0.52663 0.55157 0.56711 0.57859 0.59678 0.61431 0.63019 0.66128 0.73531 0.74730 0.76019 0.79710 0.81257 0.83743 0.84101 0.86056 0.87531 0.88425 0.89767 0.90274 0.91028 0.92461 0.93098 0.94999 0.96165 0.97505 0.97808 0.98683 1.00134 1.00814 1.01874 1.03173 1.03746 1.05555 1.05913 1.06191 1.08840 1.08923 1.11309 1.11624 1.12481 1.13171 1.13296 1.14655 1.16512 1.16878 1.18630 1.19852 1.21591 1.22107 1.24629 1.26594 1.28655 1.29972 1.31681 1.34699 1.40325 1.41133 1.44184 1.49122 1.73092 1.76026 1.76819 1.78370 22.38119 22.44494 22.49011 22.49252 22.55568 22.57746 22.57969 22.62929 22.64221 22.64464 22.65161 22.66959 22.67110 22.68344 22.68442 41.52455 41.53219 41.57088 41.58370 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258664 -0.258568 -0.256144 -0.256962 -0.217467 -0.235167 -0.485347 -0.480945 -0.436304 0.234360 0.249170 -0.306065 -0.305181 -0.359104 -0.355851 -0.348352 -0.349568 -0.689151 -0.689062 0.254549 0.261532 0.220284 0.272795 0.261860 0.217179 0.206459 0.246299 0.224220 0.218749 0.218465 0.225616 0.258546 0.196441 0.197855 0.257034 0.199342 0.189322 0.199855 0.189256 0.218706 0.213422 0.211013 0.220995 0.214016 0.210562 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 O O O O C C C C C C C C C C C C C C C -0.258664 -0.258568 -0.256144 -0.256962 0.037082 0.026365 0.007732 -0.001905 0.016454 0.234360 0.249170 0.136903 0.138900 0.095883 0.099038 0.040313 0.039543 -0.046010 -0.043489 0.00000 2.28893803e-01 -1.36290429e-01 -1.48169798e-01 1.83771805e+02 -6.20561999e+00 1.81410277e+02 2.36716175e+00 2.70244580e+00 1.45281905e+02 -12.8460 -7.7400 -6.0595 0.0006 0.0009 0.0010 14.3340 20.1426 33.4082 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 12.3556 19.3974 33.3528 39.0355 49.5779 51.3691 55.4196 67.5300 78.8845 106.5205 114.2444 115.2981 159.9619 187.1542 206.9172 215.7434 228.9195 234.6450 265.5518 284.9205 297.5149 329.8537 344.8405 355.7373 403.2250 408.2113 474.0717 501.3671 564.3987 579.5858 598.2887 650.8765 710.8165 738.1215 741.6642 749.7527 773.5291 804.2383 813.4330 819.6340 823.4531 872.9653 889.1823 900.1054 902.8228 911.1550 938.7710 940.5868 957.5667 964.7474 991.3601 1001.7127 1030.9583 1031.0061 1074.9686 1075.7642 1077.6934 1089.9128 1107.4525 1114.4668 1124.9074 1140.4188 1148.9600 1163.7762 1164.1676 1176.2688 1184.1438 1205.5429 1225.8163 1226.9216 1252.4567 1272.8598 1276.2020 1284.4030 1286.8415 1287.3620 1295.8899 1297.3810 1297.8076 1310.9135 1324.6316 1335.3018 1343.9158 1346.8951 1370.3580 1371.0781 1391.1517 1391.5738 1454.2524 1454.6848 1463.2307 1470.3056 1471.8248 1472.6509 1475.5584 1476.1884 1478.5364 1479.4404 1481.8499 1489.3851 1490.4706 1615.2807 1626.4901 2964.5070 2965.6374 2976.0234 2976.2121 2992.3235 2992.6768 2996.0009 3009.3496 3010.3954 3011.4538 3017.5775 3019.3746 3020.3472 3022.8240 3039.8105 3053.6664 3055.7589 3072.9768 3073.3944 3075.6887 3076.7404 3078.1029 3099.2508 3099.5038 3100.5543 3103.5915 3.5826 3.4981 3.7050 3.0566 3.2796 2.7401 3.9682 1.7586 3.2859 4.1983 2.9683 2.6695 3.7012 2.9716 3.1779 2.0544 1.1759 1.3154 3.8611 3.7445 3.3763 3.5342 2.5810 3.2018 2.9583 2.9436 5.2837 5.0403 5.1440 3.1654 4.8066 3.4401 4.0794 1.1540 1.2336 2.0150 2.1511 1.6947 1.5055 1.6862 2.6094 5.0863 3.6671 1.8023 1.9351 2.2278 1.2744 1.2765 2.6849 2.8159 2.1445 1.7206 3.7516 3.7767 2.4373 2.4548 1.5270 2.7126 2.6902 2.4235 2.8528 2.0934 1.8681 1.7506 1.7626 1.6180 1.3273 1.2897 1.3140 1.3088 1.3466 1.2338 1.2375 1.1514 1.3829 1.1624 1.1161 1.3352 1.1618 1.6122 1.5090 1.4215 1.4333 1.3971 1.4103 1.4247 1.2148 1.2162 1.1020 1.0975 1.0841 1.0687 1.0782 1.0642 1.0457 1.0426 1.0657 1.0658 1.0930 1.0854 1.0879 9.5716 9.1027 1.0586 1.0589 1.0361 1.0362 1.0617 1.0631 1.0766 1.0673 1.0982 1.0990 1.0633 1.0578 1.0577 1.0723 1.0815 1.1028 1.1018 1.1002 1.1003 1.1005 1.1003 1.1008 1.1003 1.1072 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