Gaussian 09 GINC-KIMIK2033 CBGUSER 000210877 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,10,6,9,7,5,12,14,11,8,15,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,16.3,19.1/rA:40OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s3;s7;s10;s4s8;s9s11;s11;s1s2s4;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3112.inp" -scrdir="/scratch/" chk=000210877.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 000210877 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 8 15 15 5 7 9 12 15 35 6 21 22 8 23 24 10 25 26 12 27 13 28 29 11 30 31 13 14 32 33 34 16 17 18 36 19 37 20 38 20 39 40 1.4725 1.3926 1.2019 1.4994 1.4996 1.503 1.4836 1.4109 1.0131 1.5401 1.1137 1.1117 1.5228 1.1101 1.1087 1.5381 1.1113 1.1111 1.5531 1.1099 1.5011 1.1166 1.116 1.5036 1.1071 1.1118 1.3401 1.4803 1.1117 1.1085 1.0891 1.4038 1.4038 1.3973 1.0886 1.3971 1.0884 1.3985 1.0887 1.3988 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 12 12 15 3 3 3 6 6 21 5 5 5 8 8 23 3 3 3 10 10 25 1 1 1 6 6 12 3 3 3 13 13 28 7 7 7 11 11 30 10 10 13 4 4 4 8 8 32 9 9 11 11 11 16 1 1 2 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 7 9 9 15 35 35 6 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 6 12 27 12 27 27 13 28 29 28 29 29 11 30 31 30 31 31 13 14 14 8 32 33 32 33 33 11 34 34 16 17 17 2 4 4 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 111.1608 110.7219 110.7417 111.6413 111.1415 119.3995 121.3917 108.5087 113.7604 109.1089 109.5277 109.4632 106.4042 110.9706 109.4455 109.7137 110.5174 110.267 105.7946 108.9632 112.9253 108.2122 109.8401 109.5091 107.3277 107.4085 105.0624 103.8465 113.9965 113.0992 112.4158 113.672 105.9831 112.5946 108.8657 108.6058 106.8176 110.9776 109.8329 109.7065 111.0726 108.7311 106.4031 121.2143 116.4471 122.3357 103.3476 109.3356 112.4984 111.4743 112.814 107.3785 123.4809 114.5153 122.0032 120.0682 120.2178 119.7137 122.0063 108.7752 129.1341 120.0117 119.8311 120.1569 119.9914 119.8905 120.1166 120.1904 119.8441 119.9655 120.213 119.8471 119.9398 119.8794 120.0666 120.0539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 15 15 15 35 35 35 12 12 35 35 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 6 6 6 27 27 27 3 3 28 28 29 29 7 7 30 30 31 31 10 10 14 14 10 10 13 13 11 11 17 17 11 11 16 16 14 14 36 36 14 14 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 15 15 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 12 27 2 4 6 21 22 6 21 22 10 25 26 10 25 26 13 28 29 13 28 29 8 32 33 8 32 33 1 2 1 2 8 23 24 8 23 24 8 23 24 1 12 27 1 12 27 1 12 27 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 11 34 11 34 11 34 13 14 13 14 13 14 9 34 9 34 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 -119.8278 1.8907 120.1229 177.1996 -5.8577 156.5307 -81.2938 37.3315 -79.0744 43.101 161.7264 -173.9984 63.6593 -54.9992 62.1211 -60.2212 -178.8796 -162.6693 77.8047 -38.6299 -38.8 -158.3261 85.2394 -6.1826 -124.9982 115.7961 -155.378 85.8064 -33.3993 7.6651 -175.6775 156.1539 -27.1888 -174.2285 -51.9948 63.6716 61.0526 -176.7137 -61.0473 -55.2521 66.9816 -177.352 -63.9463 -179.9026 50.0329 174.4457 58.4893 -71.5752 57.8308 -58.1256 171.8099 -53.4238 -176.6291 66.7516 70.7604 -52.4449 -169.0642 -171.6102 65.1845 -51.4348 2.5256 119.8493 -119.2413 119.8442 -122.8322 -1.9227 -109.7525 7.5712 128.4807 7.6261 -172.1177 125.4994 -54.2444 -118.5467 61.7095 23.6128 -156.9956 146.102 -34.5065 -97.1407 82.2508 -0.4061 179.319 -179.7613 -0.0362 117.6752 -62.1605 -62.9407 117.2236 -179.7314 0.0975 0.1052 179.9341 179.8843 -0.5725 0.048 179.5912 -0.1398 179.8958 -179.9681 0.0675 -0.1673 179.7861 -179.7095 0.2439 0.0208 -179.934 179.9852 0.0303 0.1331 -179.9121 -179.8203 0.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10493 LenP2D= 33310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00247 0.00323 0.00413 0.00483 0.00521 0.00743 0.00873 0.01294 0.01307 0.01331 0.01729 0.01783 0.01860 0.02058 0.02076 0.02102 0.02107 0.02109 0.02113 0.02119 0.02121 0.03402 0.03546 0.03900 0.04133 0.04263 0.04362 0.04400 0.04566 0.04849 0.05334 0.05411 0.05448 0.05957 0.06022 0.06535 0.07698 0.08241 0.08321 0.08560 0.08935 0.09113 0.09194 0.09332 0.10124 0.10358 0.12059 0.12246 0.12790 0.14505 0.15565 0.15670 0.15974 0.15999 0.16000 0.16007 0.16068 0.16251 0.17798 0.19841 0.20660 0.21966 0.22007 0.22070 0.22800 0.22934 0.23433 0.24536 0.25029 0.25161 0.26843 0.27618 0.28379 0.28802 0.29269 0.30399 0.30859 0.31445 0.31978 0.31983 0.32188 0.32246 0.32334 0.32389 0.32436 0.32458 0.32464 0.32491 0.32579 0.32630 0.32685 0.32815 0.32874 0.32976 0.34919 0.34956 0.34964 0.35018 0.35030 0.35146 0.35550 0.35812 0.41343 0.41609 0.42080 0.44544 0.45389 0.45522 0.45810 0.45866 0.47488 0.55521 0.94903 RFO step: Lambda=-7.85356209D-09. 1 2 0.00048232 0.00000018 0.00000075 0.00000075 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 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 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 2.83976 2.69648 2.34953 2.80070 2.80362 2.80078 2.77253 2.62972 1.92237 2.91590 2.11386 2.09384 2.88678 2.09493 2.09020 2.90945 2.11747 2.08981 2.94754 2.09325 2.85635 2.09426 2.12742 2.88365 2.09320 2.09467 2.57957 2.81824 2.08569 2.09615 2.07401 2.69374 2.69099 2.66324 2.07086 2.66823 2.06978 2.67537 2.07133 2.67017 2.07120 2.07041 1.90233 1.96586 1.96485 1.94014 1.98688 2.17295 2.10319 1.95991 1.96046 1.87602 1.90049 1.89498 1.86859 1.96452 1.89499 1.93636 1.90211 1.88654 1.87714 1.92767 1.94985 1.88929 1.90592 1.91709 1.87309 1.91178 1.82168 1.85010 2.00481 1.93885 1.92670 1.97818 1.90315 1.93990 1.89448 1.89588 1.84719 1.94497 1.90507 1.90216 1.92142 1.91966 1.86885 2.07405 2.06986 2.13922 1.76820 1.95944 1.95455 1.94239 1.94035 1.89736 2.17376 2.00668 2.10226 2.12928 2.10166 2.05223 2.15868 1.87614 2.24836 2.11587 2.08713 2.07982 2.11664 2.08894 2.07747 2.10132 2.08840 2.09339 2.10015 2.08867 2.09437 2.08002 2.10093 2.10219 -2.44488 -0.28985 1.74514 -3.03026 0.11504 2.88806 -1.24598 0.80501 -1.18460 0.96455 3.01554 -2.94799 1.21012 -0.84856 1.11152 -1.01356 -3.07224 -2.94781 1.22310 -0.80670 -0.72359 -2.83586 1.41752 -0.29633 -2.37010 1.77285 3.05970 0.98592 -1.15431 0.12684 -3.01080 3.06346 -0.07417 -3.03988 -0.93250 1.12678 1.06084 -3.11498 -1.05570 -0.96794 1.13943 -3.08448 -1.15326 3.08697 0.88470 3.02664 0.98369 -1.21858 0.99146 -1.05149 3.02942 -0.90455 -3.03043 1.21716 1.24626 -0.87962 -2.91522 -2.98722 1.17009 -0.86551 0.33672 2.42269 -1.74265 2.43028 -1.76693 0.35091 -1.64438 0.44159 2.55943 0.16555 -2.94233 2.28271 -0.82517 -1.99974 1.17557 0.34868 -2.80434 2.46506 -0.68796 -1.76283 1.36733 0.01651 3.12265 -3.11317 -0.00703 2.75115 -0.38387 -0.40232 2.74584 3.13001 -0.04062 -0.01797 3.09458 -3.12972 -0.00573 0.01816 -3.14104 0.00671 3.13437 -3.10596 0.02170 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-0.00006 -0.00007 -0.00008 0.00025 0.00026 0.00025 0.00027 0.00029 0.00027 0.00008 0.00002 0.00004 -0.00024 -0.00030 -0.00029 -0.00008 -0.00008 0.00022 0.00022 0.00051 0.00045 0.00048 0.00047 0.00041 0.00045 0.00047 0.00041 0.00045 0.00024 0.00025 0.00024 0.00030 0.00031 0.00030 0.00028 0.00029 0.00028 -0.00016 -0.00016 -0.00017 -0.00015 -0.00015 -0.00016 -0.00010 -0.00010 -0.00012 -0.00005 -0.00002 -0.00005 -0.00006 -0.00003 -0.00006 -0.00007 -0.00004 -0.00007 -0.00032 -0.00034 -0.00035 -0.00037 -0.00034 -0.00036 0.00016 0.00019 0.00015 0.00018 0.00017 0.00021 0.00008 0.00010 0.00004 0.00006 -0.00053 -0.00049 -0.00049 -0.00046 0.00008 0.00016 0.00005 0.00012 -0.00007 -0.00011 -0.00003 -0.00007 -0.00003 -0.00001 -0.00010 -0.00008 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00004 0.00006 0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 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0.00023 0.00025 0.00023 0.00075 0.00067 0.00071 0.00014 0.00006 0.00010 -0.00032 -0.00034 0.00026 0.00024 0.00054 0.00045 0.00049 0.00049 0.00040 0.00044 0.00050 0.00041 0.00045 0.00036 0.00031 0.00033 0.00043 0.00038 0.00040 0.00041 0.00037 0.00038 -0.00015 -0.00013 -0.00015 -0.00015 -0.00013 -0.00015 -0.00010 -0.00009 -0.00010 -0.00085 -0.00080 -0.00085 -0.00085 -0.00080 -0.00086 -0.00090 -0.00085 -0.00090 -0.00029 -0.00027 -0.00031 -0.00029 -0.00031 -0.00029 0.00012 0.00013 0.00010 0.00011 0.00012 0.00012 0.00010 0.00007 0.00009 0.00007 -0.00063 -0.00053 -0.00063 -0.00053 0.00010 0.00016 0.00000 0.00006 -0.00009 -0.00012 0.00001 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 -0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00004 0.00003 0.00006 2.83975 2.69647 2.34954 2.80070 2.80358 2.80079 2.77251 2.62969 1.92236 2.91590 2.11386 2.09385 2.88679 2.09493 2.09020 2.90945 2.11747 2.08981 2.94758 2.09324 2.85634 2.09426 2.12741 2.88366 2.09318 2.09467 2.57957 2.81828 2.08570 2.09615 2.07400 2.69374 2.69098 2.66325 2.07085 2.66824 2.06979 2.67537 2.07133 2.67017 2.07120 2.07041 1.90241 1.96580 1.96489 1.94019 1.98695 2.17296 2.10323 1.95993 1.96047 1.87599 1.90051 1.89497 1.86858 1.96454 1.89496 1.93639 1.90205 1.88655 1.87718 1.92764 1.94985 1.88925 1.90594 1.91711 1.87311 1.91176 1.82175 1.85009 2.00475 1.93882 1.92674 1.97819 1.90313 1.93992 1.89447 1.89585 1.84721 1.94494 1.90507 1.90217 1.92142 1.91967 1.86887 2.07403 2.06983 2.13926 1.76830 1.95943 1.95453 1.94242 1.94028 1.89734 2.17377 2.00666 2.10227 2.12929 2.10164 2.05224 2.15866 1.87617 2.24835 2.11587 2.08714 2.07982 2.11663 2.08893 2.07749 2.10131 2.08840 2.09339 2.10015 2.08866 2.09438 2.08002 2.10093 2.10219 -2.44411 -0.28912 1.74594 -3.03053 0.11476 2.88800 -1.24598 0.80498 -1.18460 0.96460 3.01557 -2.94797 1.21013 -0.84855 1.11149 -1.01360 -3.07228 -2.94758 1.22334 -0.80648 -0.72335 -2.83561 1.41775 -0.29558 -2.36943 1.77356 3.05983 0.98598 -1.15421 0.12651 -3.01113 3.06372 -0.07393 -3.03934 -0.93205 1.12727 1.06133 -3.11457 -1.05525 -0.96745 1.13984 -3.08403 -1.15290 3.08729 0.88503 3.02707 0.98407 -1.21819 0.99187 -1.05113 3.02980 -0.90470 -3.03056 1.21701 1.24611 -0.87975 -2.91537 -2.98733 1.17000 -0.86562 0.33587 2.42190 -1.74351 2.42943 -1.76773 0.35006 -1.64528 0.44075 2.55853 0.16526 -2.94260 2.28239 -0.82546 -2.00005 1.17527 0.34881 -2.80421 2.46517 -0.68785 -1.76271 1.36746 0.01661 3.12273 -3.11308 -0.00696 2.75052 -0.38440 -0.40295 2.74532 3.13011 -0.04046 -0.01797 3.09464 -3.12980 -0.00585 0.01817 -3.14106 0.00670 3.13437 -3.10603 0.02164 -0.00710 3.13328 -3.13117 0.00922 0.00496 3.13687 -3.12267 0.00924 -0.00477 -3.13667 3.13804 0.00614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.002080 0.000482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.824484e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 8 15 15 5 7 9 12 15 35 6 21 22 8 23 24 10 25 26 12 27 13 28 29 11 30 31 13 14 32 33 34 16 17 18 36 19 37 20 38 20 39 40 1.5027 1.4269 1.2433 1.4821 1.4836 1.4821 1.4672 1.3916 1.0173 1.543 1.1186 1.108 1.5276 1.1086 1.1061 1.5396 1.1205 1.1059 1.5598 1.1077 1.5115 1.1082 1.1258 1.526 1.1077 1.1085 1.365 1.4913 1.1037 1.1092 1.0975 1.4255 1.424 1.4093 1.0959 1.412 1.0953 1.4157 1.0961 1.413 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 7 12 12 15 3 3 3 6 6 21 5 5 5 8 8 23 3 3 3 10 10 25 1 1 1 6 6 12 3 3 3 13 13 28 7 7 7 11 11 30 10 10 13 4 4 4 8 8 32 9 9 11 11 11 16 1 1 2 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 7 9 9 15 35 35 6 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 6 12 27 12 27 27 13 28 29 28 29 29 11 30 31 30 31 31 13 14 14 8 32 33 32 33 33 11 34 34 16 17 17 2 4 4 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 108.9957 112.6353 112.5779 111.162 113.8399 124.5011 120.504 112.2946 112.3259 107.4882 108.89 108.5745 107.0623 112.5585 108.5751 110.9454 108.983 108.0908 107.5521 110.4473 111.7182 108.2483 109.2014 109.8413 107.3201 109.537 104.3743 106.0028 114.8669 111.0877 110.3918 113.3411 109.0424 111.1481 108.5456 108.6257 105.8365 111.4385 109.1525 108.9858 110.089 109.9885 107.0775 118.8342 118.5941 122.5683 101.3103 112.2678 111.9872 111.291 111.174 108.7105 124.547 114.9743 120.4505 121.9985 120.4165 117.584 123.6833 107.4946 128.8217 121.2305 119.5839 119.165 121.2743 119.6877 119.0304 120.3965 119.6565 119.9422 120.3296 119.6717 119.9986 119.1761 120.3747 120.4469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 8 8 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 15 15 15 35 35 35 12 12 35 35 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 6 6 6 27 27 27 3 3 28 28 29 29 7 7 30 30 31 31 10 10 14 14 10 10 13 13 11 11 17 17 11 11 16 16 14 14 36 36 14 14 37 37 16 16 38 38 17 17 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 15 15 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 12 27 2 4 6 21 22 6 21 22 10 25 26 10 25 26 13 28 29 13 28 29 8 32 33 8 32 33 1 2 1 2 8 23 24 8 23 24 8 23 24 1 12 27 1 12 27 1 12 27 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 11 34 11 34 11 34 13 14 13 14 13 14 9 34 9 34 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 -140.0811 -16.6069 99.9892 -173.6212 6.5912 165.4735 -71.3894 46.1235 -67.8724 55.2648 172.7776 -168.9071 69.3349 -48.6188 63.6854 -58.0726 -176.0263 -168.8973 70.0782 -46.2207 -41.4585 -162.483 81.218 -16.9785 -135.7969 101.5767 175.3076 56.4892 -66.1372 7.2672 -172.5059 175.5233 -4.2498 -174.172 -53.4285 64.5595 60.7816 -178.4749 -60.4869 -55.4591 65.2844 -176.7276 -66.077 176.8705 50.6896 173.4138 56.3614 -69.8196 56.8063 -60.2462 173.5729 -51.8269 -173.6306 69.7381 71.4054 -50.3983 -167.0296 -171.1553 67.041 -49.5903 19.2925 138.8102 -99.8466 139.2449 -101.2374 20.1058 -94.2162 25.3015 146.6447 9.4854 -168.5829 130.7895 -47.2789 -114.5767 67.355 19.9781 -160.6767 141.2376 -39.4172 -101.0027 78.3424 0.9461 178.9148 -178.3717 -0.4029 157.6295 -21.9941 -23.0511 157.3252 179.3364 -2.3275 -1.0297 177.3063 -179.3195 -0.3284 1.0406 -179.9682 0.3846 179.5863 -177.9583 1.2434 -0.4061 179.526 -179.4037 0.5284 0.2838 179.7308 -178.9156 0.5314 -0.2733 -179.7199 179.7948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 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1.19338 0.34530 0.23567 0.39162 1.13244 0.85925 0.97555 0.81404 1.17214 1.06875 1.17656 0.38022 0.25115 0.36618 1.15952 0.83073 0.83792 0.78508 0.88839 0.97975 1.10619 0.07870 0.12983 0.30218 1.15918 0.83122 0.82741 0.70544 1.10512 1.00352 0.99520 0.35573 0.19625 0.20678 1.17435 0.81415 0.73196 0.63994 0.79204 0.94797 0.88588 0.01863 0.21914 0.11803 1.17428 0.81413 0.72843 0.61853 0.85511 0.92778 0.88987 0.04385 0.23052 0.15417 1.17435 0.81418 0.73064 0.63524 0.85231 0.91050 0.85954 0.07748 0.20416 0.13989 1.17445 0.81401 0.74818 0.55273 0.91149 0.80457 0.83121 0.04048 0.08886 0.07483 1.17431 0.81416 0.73169 0.64906 0.90437 0.80954 0.92975 0.09776 0.08832 0.18525 1.17424 0.81410 0.72341 0.65718 0.88519 0.88954 0.91121 0.11961 0.15410 0.20114 1.17434 0.81389 0.75160 0.39339 0.91338 0.89802 0.79588 -0.11078 -0.10316 0.17357 1.17432 0.81425 0.73251 0.64989 0.86496 0.85044 0.92062 0.12842 0.13423 0.16281 1.17435 0.81400 0.74382 0.55352 0.89389 0.92579 0.80239 0.06658 0.17648 0.25602 1.17435 0.81383 0.75613 0.43970 0.91677 0.85793 0.83866 -0.10467 -0.01693 0.00987 1.17448 0.81440 0.80069 0.13336 0.80594 0.85086 0.84347 0.15076 0.07483 0.14981 1.17437 0.81397 0.75316 0.53802 0.92762 0.85274 0.84613 0.09217 0.19530 0.22064 1.17436 0.81399 0.75202 0.53833 0.92365 0.86286 0.84386 0.07427 0.21717 0.20821 1.17439 0.81412 0.75591 0.50725 0.92402 0.85826 0.83830 0.00791 0.18195 0.16521 1.17439 0.81411 0.75559 0.50956 0.92522 0.85453 0.84128 0.03687 0.14255 0.17901 1.17438 0.81415 0.75501 0.51880 0.93980 0.84907 0.83343 0.14909 0.10045 0.11272 0.51060 0.26072 0.51498 0.28590 0.50765 0.26587 0.51221 0.25837 0.51423 0.29129 0.51533 0.27187 0.51597 0.24008 0.51134 0.26852 0.50973 0.28897 0.51112 0.26892 0.50837 0.26933 0.51322 0.25251 0.51410 0.25111 0.51783 0.24485 0.49398 0.18593 0.51868 0.23098 0.51975 0.24071 0.51973 0.25118 0.51982 0.25166 0.51975 0.24857 1.1406 -3.3174 3.2385 4.7743 -125.3114 -119.3624 -114.8110 19.9428 -22.9955 2.6459 -5.4831 0.4659 5.0172 19.9428 -22.9955 2.6459 170.1752 -14.0279 -2.5812 40.0311 -103.3457 142.7441 -17.0878 -0.4079 -0.4367 -46.7068 -12893.8207 -866.9205 -545.8844 722.0156 -625.2252 135.3549 49.4712 51.0464 38.1544 -2451.7295 -2110.0821 -219.0432 66.0159 -21.6521 -9.9050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,16,17,13,10,6,9,7,5,12,14,11,8,15,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,16.3,19.1/rA:40OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s3;s7;s10;s4s8;s9s11;s11;s1s2s4;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355794 0.000000 4.422991 6.702242 0.000000 2.272985 2.377322 6.081568 0.000000 3.045479 5.370518 1.482069 4.806563 0.000000 2.475320 4.717955 2.512488 3.634721 1.543027 0.000000 5.429385 7.680763 1.483611 7.273780 2.467816 3.828787 0.000000 1.502738 3.577758 3.868173 2.341595 2.554032 1.527617 4.997414 0.000000 4.794238 6.853492 1.482110 6.407105 2.465744 3.064357 2.446500 4.486023 0.000000 6.823198 9.084852 2.483434 8.542969 3.813530 4.954997 1.539612 6.276521 2.959639 0.000000 7.146209 9.292711 2.889793 8.811526 4.338724 5.257100 2.533058 6.704372 2.547185 1.525962 0.000000 2.419688 3.599543 5.109370 1.467160 3.970329 2.602006 6.368288 1.559770 5.544898 7.519658 7.822182 0.000000 6.299482 8.327499 2.501302 7.896736 3.814263 4.502764 2.794405 5.964452 1.511516 2.490200 1.365048 6.985513 0.000000 8.616388 10.726408 4.375224 10.255724 5.829629 6.709750 3.894079 8.176834 3.925357 2.594422 1.491348 9.247169 2.505832 0.000000 1.426914 1.243316 5.778229 1.391590 4.432709 3.607385 6.844728 2.385419 6.038628 8.213524 8.470386 2.395727 7.542370 9.925102 0.000000 9.272731 11.229689 5.319867 10.905055 6.716596 7.505495 4.996965 8.974733 4.521323 3.887789 2.551284 9.983225 3.019089 1.425465 10.516701 0.000000 9.578883 11.780666 5.188798 11.182315 6.642346 7.563747 4.497696 9.008627 5.051347 2.985137 2.530277 10.087394 3.758183 1.424010 10.920142 2.437133 0.000000 10.681520 12.629306 6.682366 12.292635 8.099550 8.882686 6.276632 10.363282 5.921904 5.041143 3.844670 11.347719 4.414244 2.470095 11.921017 1.409328 2.816229 0.000000 10.951200 13.124661 6.581037 12.542029 8.040672 8.934578 5.889201 10.395275 6.338697 4.384850 3.833321 11.442078 4.952067 2.471654 12.281310 2.817732 1.411969 2.439527 0.000000 11.459883 13.523440 7.233364 13.060765 8.693110 9.531872 6.663719 11.018078 6.714796 5.252188 4.355987 12.027149 5.225611 2.864762 12.748049 2.451462 2.450540 1.415747 1.412991 0.000000 2.695819 4.843235 2.169643 4.794273 1.118604 2.179410 2.860388 2.803354 2.731410 4.300862 4.710453 4.278272 4.086976 6.176394 4.108146 6.922481 7.102493 8.319620 8.472760 9.020005 0.000000 3.392911 5.701393 2.100283 5.059882 1.108014 2.167448 2.584379 2.751987 3.397506 3.973402 4.836924 4.207511 4.581963 6.295104 4.747343 7.328441 6.916153 8.670702 8.327484 9.121745 1.790613 0.000000 3.430744 5.595025 2.703944 4.127977 2.167879 1.108588 4.008238 2.159706 3.382337 4.903646 5.257625 2.816134 4.635038 6.645265 4.410682 7.532853 7.362361 8.856948 8.714783 9.393661 3.089970 2.518519 0.000000 2.667361 4.636277 2.825576 3.702874 2.196494 1.106086 4.253270 2.146255 2.801632 5.248624 5.230620 2.831425 4.239237 6.624664 3.626069 7.232473 7.626326 8.608004 8.944270 9.388573 2.530360 3.096283 1.786608 0.000000 5.471342 7.570998 2.164946 7.516128 2.836190 4.306917 1.120519 5.344652 2.719035 2.181913 2.873894 6.795914 3.030956 4.127235 6.886993 5.037149 4.858170 6.314620 6.175258 6.812888 2.779695 3.038014 4.725841 4.622011 0.000000 5.478631 7.754304 2.109878 7.262515 2.614610 3.983605 1.105879 4.938258 3.391563 2.179258 3.483353 6.341570 3.859383 4.745149 6.885119 5.951034 5.105760 7.166377 6.483542 7.404799 3.107179 2.242053 4.075474 4.653801 1.793418 0.000000 2.098337 4.041559 4.119714 2.890649 2.752009 2.185924 5.011694 1.107700 5.031736 6.342008 7.006386 2.205428 6.454322 8.484779 2.935486 9.407468 9.186875 10.782568 10.593104 11.330059 3.069123 2.486731 2.578546 3.079687 5.389971 4.709422 0.000000 4.664422 6.629981 2.120530 5.946208 2.795428 2.791033 3.381873 4.235688 1.108236 3.816842 3.297135 5.023496 2.139729 4.551340 5.755394 5.038469 5.668176 6.392966 6.902987 7.221867 3.186335 3.794692 2.981614 2.249924 3.782680 4.205568 4.947409 0.000000 4.466282 6.328777 2.160550 6.268931 2.650506 3.321846 2.906576 4.524059 1.125780 3.652989 3.224420 5.645381 2.153837 4.518022 5.680941 4.909503 5.741617 6.309868 6.979959 7.231124 2.430632 3.649008 3.944885 2.930190 2.745781 3.837637 5.127580 1.782275 0.000000 7.595960 9.823487 3.432390 9.423477 4.627443 5.900243 2.171717 7.136137 3.910516 1.107671 2.171782 8.454160 3.321158 2.749093 9.011117 4.018643 2.820199 4.998132 4.098618 5.041310 4.982417 4.650966 5.902203 6.239638 2.441911 2.553189 7.108100 4.846680 4.431645 0.000000 7.124993 9.450311 2.805555 8.639120 4.090530 5.034680 2.170136 6.356686 3.478650 1.108451 2.171085 7.485655 3.092007 3.017570 8.479375 4.403657 3.058646 5.443269 4.427834 5.463043 4.805445 4.113408 4.740643 5.424860 3.086632 2.438313 6.356601 4.109219 4.364170 1.782336 0.000000 3.297776 4.403451 5.607535 2.144282 4.511650 3.210790 6.794844 2.213871 6.223996 7.894761 8.327415 1.103702 7.611353 9.737165 3.243356 10.572695 10.456886 11.913014 11.812768 12.492236 4.978491 4.525846 3.104349 3.653254 7.334668 6.623880 2.389767 5.717446 6.457636 8.815550 7.722466 0.000000 3.024746 4.155615 5.078748 2.145129 4.180228 2.659511 6.464827 2.216565 5.274809 7.466462 7.575330 1.109236 6.641169 8.935711 3.030044 9.578917 9.824830 10.913366 11.132470 11.637267 4.556342 4.628444 2.728219 2.524915 6.940229 6.592721 3.073687 4.564594 5.443036 8.472256 7.411403 1.798338 0.000000 6.849679 8.716216 3.472788 8.339133 4.667875 5.152813 3.879176 6.599369 2.211345 3.503128 2.141593 7.484116 1.097516 2.741734 7.991524 2.725990 4.105369 4.052328 5.086684 5.074401 4.850911 5.534856 5.302561 4.677760 4.008244 4.952426 7.213361 2.468223 2.600058 4.243734 4.054415 8.174774 7.010973 0.000000 3.234161 2.689840 7.055304 1.017276 5.810556 4.583612 8.275648 3.334234 7.321097 9.520577 9.747520 2.208661 8.794663 11.174939 2.099647 11.787854 12.113491 13.165859 13.460986 13.955676 5.796961 6.062850 4.990357 4.569812 8.524172 8.267770 3.824761 6.787643 7.177472 10.418319 9.591310 2.619170 2.666106 9.178785 0.000000 8.795289 10.618545 5.190546 10.427678 6.482172 7.197964 5.057567 8.630957 4.150498 4.229861 2.774676 9.605793 2.744909 2.185233 9.979557 1.095851 3.435019 2.166186 3.913060 3.437516 6.563718 7.220093 7.345127 6.793759 4.971912 6.102546 9.160725 4.611335 4.351638 4.494374 4.873734 10.286255 9.166886 2.161125 11.283865 0.000000 9.363797 11.637362 4.948198 10.933488 6.346117 7.300082 4.149104 8.689974 5.124232 2.622253 2.742011 9.789064 4.055732 2.184580 10.724434 3.435792 1.095280 3.911383 2.166622 3.435122 6.905538 6.457735 7.018504 7.515614 4.662542 4.547208 8.750529 5.760685 5.898862 2.388346 2.413907 10.061948 9.607477 4.628980 11.876289 4.350315 0.000000 11.266737 13.102278 7.468174 12.862259 8.840566 9.568932 7.145225 11.036562 6.558390 6.005681 4.721344 11.979455 5.081009 3.457625 12.456003 2.171714 3.912228 1.096101 3.434922 2.180566 8.982142 9.487349 9.598696 9.193826 7.097285 8.086467 11.526040 6.965832 6.831651 5.985263 6.463991 12.603045 11.495096 4.528697 13.707021 2.485805 5.007416 0.000000 11.716774 13.940663 7.304007 13.280250 8.742504 9.650849 6.531695 11.086685 7.216490 5.004883 4.703553 12.133523 5.895791 3.458723 13.062045 3.913740 2.174195 3.435735 1.096033 2.178635 9.233091 8.921592 9.359007 9.744661 6.877683 6.985516 11.205956 7.780355 7.906706 4.612594 4.889425 12.428598 11.857769 6.108061 14.204066 5.009041 2.486070 4.345178 0.000000 12.549823 14.599872 8.327731 14.139940 9.788465 10.617363 7.741290 12.107743 7.795974 6.316814 5.451594 13.100208 6.299730 3.960374 13.832119 3.444824 3.445052 2.184800 2.183087 1.095613 10.110523 10.208515 10.461624 10.460036 7.873209 8.457583 12.420756 8.277633 8.295424 6.048465 6.490105 13.558258 12.689639 6.087590 15.027587 4.340824 4.339625 2.516859 2.516186 0.000000 1.3014231 0.0926666 0.0906640 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10385 LenP2D= 32925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.104957943890 -880.112662045993 -0.007704102103 -880.359404588388 -0.246742542395 -880.230215659540 0.129188928848 -880.441812379513 -0.211596719972 -880.465040985370 -0.023228605857 -880.465690334725 -0.000649349355 -880.465797632660 -0.000107297935 -880.465811734378 -0.000014101718 -880.465895513034 -0.000083778657 -880.465894078563 0.000001434471 -880.465896294345 -0.000002215782 -880.465896312580 -0.000000018234 -880.465896343553 -0.000000030973 -880.465896344092 -0.000000000539 -880.465896344240 -0.000000000148 -880.465896344239 0.000000000001 -880.465896344 17 8.767247444533e+02 -4.919853779407e+03 1.728337888200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.48730982e-01 -1.30515935e+00 1.27411913e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006641146 -0.000873700 -0.010428986 -0.024904368 0.057780221 -0.023796202 -0.000614392 0.003614495 -0.019693426 0.021192328 -0.006799273 -0.002422847 0.005812605 -0.004056571 0.010206930 0.002290248 -0.005175447 -0.000755985 -0.000437039 -0.005347015 0.009569414 0.000582259 -0.002530859 0.002298541 -0.008461308 -0.009027917 0.009941517 -0.004540862 -0.010812742 -0.002096351 0.012596584 -0.006878625 -0.001512235 -0.016666967 -0.007560315 0.005744881 -0.014200820 0.009709285 0.000424007 -0.010673615 0.002376779 0.000659920 0.002143134 -0.039158789 0.028263557 -0.001300489 0.005154029 -0.003023719 0.000039570 -0.006083065 0.001881376 0.005115137 0.007510245 -0.005411394 0.005138170 -0.006516038 0.006502448 0.010538191 0.001757995 0.000413192 0.001963497 0.001214516 0.000024067 0.002114452 0.000826960 0.003171392 -0.000322355 -0.001162853 -0.003499160 -0.004240554 -0.000036982 -0.001121320 0.000206926 0.003358449 -0.002792574 -0.000326500 0.003278010 0.001109240 0.003677001 -0.001372679 0.006640140 0.001871872 0.002914449 -0.004456360 -0.002715994 0.000246261 -0.002464863 0.000358519 0.001425845 -0.000092736 -0.001663845 -0.000803446 -0.002397916 0.004094549 0.001599330 0.000137084 0.001871531 0.001860418 -0.002388423 0.004814239 0.004365429 0.001539574 -0.006833757 0.005011391 -0.001128492 -0.003389058 0.002004203 -0.002781437 -0.002508360 -0.003360315 0.002927216 0.002459051 0.003474333 -0.002821941 0.002854708 -0.002619573 0.003336170 0.005424568 0.000693562 0.000295701 0.057780221 0.009363520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.483281262519 -880.483306599972 -0.000025337453 -880.483306268801 0.000000331171 -880.483306772851 -0.000000504051 -880.483306795553 -0.000000022701 -880.483306804772 -0.000000009220 -880.483306805110 -0.000000000337 -880.483306805144 -0.000000000034 -880.483306805131 0.000000000013 -880.483306805 9 8.760974449421e+02 -4.884041514388e+03 1.710720546049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 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 -18.796851 -18.744952 -14.039059 -13.991594 -10.044079 -9.979161 -9.963197 -9.925685 -9.924562 -9.920886 -9.914927 -9.911640 -9.910133 -9.904720 -9.904585 -9.903621 -9.902408 -9.901995 -9.899500 -9.897983 -1.008563 -0.934800 -0.855680 -0.847232 -0.778028 -0.744107 -0.727490 -0.685950 -0.679608 -0.671357 -0.657118 -0.606214 -0.581105 -0.568100 -0.564612 -0.545419 -0.534942 -0.526638 -0.486715 -0.472283 -0.462190 -0.459480 -0.439188 -0.430441 -0.420973 -0.408900 -0.403936 -0.396743 -0.392176 -0.388722 -0.375101 -0.372914 -0.371647 -0.366950 -0.358342 -0.350688 -0.342890 -0.340590 -0.331075 -0.323061 -0.316933 -0.311574 -0.302179 -0.300375 -0.287631 -0.280746 -0.246745 -0.244497 -0.230408 -0.225431 -0.224083 -0.192586 -0.166392 -0.057014 -0.035154 -0.006614 0.013095 0.022816 0.063929 0.071549 0.074894 0.086646 0.092922 0.096267 0.098337 0.105003 0.110944 0.114295 0.122735 0.126442 0.131100 0.134413 0.139583 0.141151 0.145803 0.150119 0.153316 0.159191 0.162370 0.172971 0.178753 0.180622 0.184767 0.196686 0.200774 0.207529 0.211183 0.217028 0.222927 0.229407 0.233838 0.240281 0.245875 0.258031 0.261180 0.266719 0.275421 0.282967 0.291888 0.296803 0.307086 0.311165 0.314654 0.320793 0.325523 0.330380 0.333475 0.336220 0.344971 0.346775 0.348683 0.360859 0.364239 0.366056 0.373852 0.378918 0.382281 0.386134 0.396238 0.403813 0.405896 0.408352 0.413242 0.421221 0.424641 0.435740 0.448538 0.453523 0.458382 0.472246 0.481260 0.498073 0.500360 0.503466 0.515934 0.530640 0.550704 0.559394 0.580164 0.588298 0.590775 0.598961 0.610618 0.618765 0.630679 0.648118 0.669690 0.679086 0.710575 0.716685 0.735407 0.775722 0.777377 0.785197 0.792601 0.804406 0.821036 0.825137 0.851525 0.858599 0.867112 0.882166 0.903419 0.912638 0.926318 0.931292 0.946207 0.954746 0.964207 0.987007 1.000550 1.008406 1.017848 1.034702 1.041263 1.058293 1.070778 1.083468 1.109706 1.112712 1.119184 1.140217 1.155335 1.180411 1.196745 1.206183 1.208974 1.256194 1.276236 1.285433 1.298290 1.334621 1.346432 1.367047 1.441878 1.475592 1.488409 1.604195 1.636438 1.728369 22.323153 22.360383 22.465407 22.497120 22.553289 22.557680 22.571441 22.596390 22.606662 22.626417 22.656812 22.678424 22.688348 22.697408 22.756941 22.785483 31.429210 31.552813 41.509213 41.535420 29.116171 29.117598 22.046301 22.049022 15.959297 15.959143 15.958053 15.957345 15.958000 15.958058 15.954684 15.956004 15.955029 15.955690 15.955439 15.956260 15.954564 15.954515 15.954492 15.956044 2.324260 2.691933 2.151320 1.697874 1.485711 1.506463 1.604376 1.463439 1.580121 1.600323 1.638352 1.611255 1.475702 1.718556 1.584577 1.444484 1.504523 1.435186 1.376063 1.052360 1.391226 1.177700 1.218415 1.361005 1.292675 1.264765 1.158076 1.276379 1.329194 1.319988 1.394165 1.262663 1.186424 2.059879 1.411815 1.664803 1.204814 1.280432 1.309517 1.211145 1.528950 1.335314 1.499363 1.534473 1.515223 1.450842 1.149354 2.319045 2.185702 2.150809 1.133979 1.237824 1.654180 1.367847 1.373676 2.391957 1.480405 1.935003 1.247107 1.447345 1.308184 1.196261 1.458816 1.420106 1.357927 1.334845 1.562952 1.265211 1.268866 1.377205 1.204961 1.759752 1.502793 1.271295 1.445659 1.421169 1.371426 1.244294 1.448456 1.225273 1.358028 1.450044 1.182550 1.346226 1.435294 1.546726 1.157119 1.332099 1.283514 1.414318 1.336490 1.391455 1.301679 1.296010 1.243722 1.384971 1.467237 1.482781 1.717291 1.564073 1.711044 1.868973 1.678174 2.497937 1.815694 1.935095 1.445447 1.962674 1.995450 1.839750 1.713737 1.840723 1.681580 1.738540 1.681068 1.567450 1.718619 1.848656 1.626952 1.705687 2.004390 1.871161 1.947560 1.856075 1.956320 1.978385 2.036654 2.019762 2.412300 2.076489 1.808844 2.413750 2.417356 2.268877 2.386124 1.726945 2.105562 2.323241 2.234159 2.166911 2.119335 2.448503 2.166397 1.997866 3.455062 1.909984 2.139281 2.203038 2.230031 2.511924 2.474079 2.438778 2.420964 2.316967 2.601528 2.447692 2.690144 2.594236 2.802064 2.790735 2.862004 2.713632 2.938776 2.989836 2.968170 2.937228 2.952347 2.929490 2.974368 2.886797 2.818758 3.013298 2.960596 2.989900 3.069199 2.609486 2.682572 2.754479 2.721966 2.718335 2.693470 2.653211 2.632791 2.631923 2.751174 2.849042 2.960855 2.883876 2.931901 2.733833 2.797394 3.027162 2.776109 3.221130 2.915061 3.060363 2.959150 3.777526 5.037517 5.189132 57.408398 57.396737 57.414704 57.409107 57.401559 57.406431 57.400283 57.411654 57.395525 57.399818 57.380564 57.390357 57.391384 57.391969 57.397306 57.378971 80.075918 80.072177 105.848915 105.845080 8.760974449421D+02 PT4516.300S 2017-11-20T12:57:13.000+01:00 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.238242 -0.196272 -0.098298 -0.385836 -0.342096 -0.436670 -0.398288 -0.040805 -0.384207 -0.529729 0.299886 -0.432464 -0.406836 0.314344 0.201392 -0.414138 -0.408705 -0.227305 -0.233118 -0.246898 0.228685 0.199119 0.226482 0.229424 0.194485 0.212800 0.243952 0.220136 0.201297 0.219961 0.222298 0.234266 0.234792 0.237317 0.320092 0.250341 0.239548 0.229091 0.228526 0.231675 0.00000 -9.97916 -9.96320 -9.92568 -9.92456 -9.92089 -9.91493 -9.91164 -9.91013 -9.90472 -9.90458 -9.90362 -9.90241 -9.90200 -9.89950 -9.89798 -1.00856 -0.93480 -0.85568 -0.84723 -0.77803 -0.74411 -0.72749 -0.68595 -0.67961 -0.67136 -0.65712 -0.60621 -0.58110 -0.56810 -0.56461 -0.54542 -0.53494 -0.52664 -0.48671 -0.47228 -0.46219 -0.45948 -0.43919 -0.43044 -0.42097 -0.40890 -0.40394 -0.39674 -0.39218 -0.38872 -0.37510 -0.37291 -0.37165 -0.36695 -0.35834 -0.35069 -0.34289 -0.34059 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85922 0.95611 0.90842 1.06353 1.17648 1.15654 0.27995 0.35416 0.36887 1.13253 0.85918 0.97867 0.83584 1.16477 1.05922 1.15795 0.36553 0.33955 0.33749 1.15940 0.83087 0.83008 0.75809 0.89966 0.95694 1.15468 0.07475 0.08245 0.33511 1.15911 0.83132 0.82216 0.68542 1.00394 1.15873 0.96437 0.21909 0.40871 0.15682 1.17433 0.81417 0.73180 0.63163 0.79322 0.93892 0.89836 0.02051 0.19375 0.14522 1.17427 0.81415 0.72665 0.62792 0.85262 0.92804 0.89592 0.04611 0.20072 0.15987 1.17433 0.81417 0.72897 0.64513 0.85647 0.90555 0.86530 0.06802 0.19334 0.15270 1.17448 0.81400 0.74710 0.56217 0.90237 0.87284 0.75759 0.02944 0.13214 0.03023 1.17430 0.81416 0.72915 0.66500 0.89886 0.81278 0.93680 0.10038 0.07479 0.19024 1.17424 0.81412 0.72129 0.66631 0.88116 0.88664 0.91454 0.11250 0.16288 0.18493 1.17439 0.81391 0.75306 0.39450 0.90232 0.89581 0.78116 -0.10340 -0.11993 0.18639 1.17431 0.81426 0.73306 0.63995 0.81239 0.92562 0.90073 0.08061 0.19498 0.12532 1.17437 0.81401 0.74218 0.58524 0.89285 0.92569 0.78311 0.06512 0.15604 0.26060 1.17439 0.81385 0.75527 0.46634 0.90655 0.91656 0.76807 -0.09449 -0.22695 0.20305 1.17455 0.81436 0.79915 0.14437 0.80248 0.80484 0.85563 0.14146 0.11913 0.11506 1.17438 0.81401 0.75133 0.55195 0.92417 0.92000 0.76836 0.08736 0.14111 0.24308 1.17437 0.81401 0.75010 0.56480 0.91828 0.93062 0.76575 0.03312 0.18287 0.25069 1.17442 0.81412 0.75420 0.52808 0.91610 0.93094 0.75696 0.00377 0.12078 0.24256 1.17441 0.81410 0.75369 0.53141 0.92126 0.92619 0.75725 0.05394 0.06869 0.24609 1.17442 0.81416 0.75514 0.52915 0.93425 0.90781 0.76061 0.14658 -0.01928 0.24157 0.50924 0.27550 0.51624 0.28504 0.50780 0.27637 0.51291 0.25914 0.51080 0.29771 0.51707 0.26921 0.51711 0.24965 0.51467 0.25923 0.50540 0.29934 0.51097 0.27505 0.51018 0.26688 0.51412 0.25121 0.51408 0.25244 0.51651 0.26863 0.48881 0.17656 0.51765 0.25627 0.51915 0.24007 0.51638 0.25997 0.51651 0.26058 0.51602 0.25582 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.255751 -0.230726 -0.082016 -0.409660 -0.341917 -0.426264 -0.403973 -0.022378 -0.396453 -0.518595 0.321809 -0.401238 -0.399196 0.317366 0.228969 -0.375752 -0.384625 -0.241918 -0.247035 -0.244394 0.215262 0.198718 0.215836 0.227957 0.191490 0.213714 0.233244 0.226098 0.195264 0.213983 0.222936 0.234674 0.233485 0.214866 0.334635 0.226081 0.240787 0.223644 0.222908 0.228164 0.00000 4.05409282e-01 -9.30331942e-01 1.68448459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0304 -2.3647 4.2815 4.9985 -126.9340 -111.8978 -123.2881 14.2475 -31.1001 4.5917 -6.2274 8.8088 -2.5815 14.2475 -31.1001 4.5917 182.5334 14.4480 7.8782 43.5492 -80.6929 211.2341 -12.2224 -0.6159 3.7866 -28.3407 -13611.2074 -790.4394 -497.0534 549.8716 -1211.7942 54.3116 3.6163 -60.2157 4.5246 -2380.8452 -2520.9259 -229.2428 144.1353 -25.5855 15.8945 0 -880.4833068 4.562E-9 6.428E-6 -4.62989,6.5491612,-1.9192712,10.5926783,-23.1221466,3.4138448 C01 [X(C16H20N2O2)] 0.4054093 -0.9303319 1.6844846 @ 0.000009579 -0.000001921 -0.000009291 -0.000008088 0.000012558 -0.000008478 0.000009592 -0.000001767 -0.000007194 -0.000002027 0.000019632 0.000002471 0.000001866 0.000001310 -0.000000456 -0.000000279 0.000011165 -0.000006736 -0.000010235 0.000004000 -0.000004783 0.000005845 0.000004331 0.000010293 0.000002971 0.000003590 0.000009574 0.000000971 -0.000004860 -0.000005017 -0.000006698 0.000008584 -0.000001305 -0.000008756 -0.000015225 -0.000013316 -0.000008724 -0.000008423 0.000000702 0.000016361 -0.000005217 0.000012706 0.000004841 -0.000006557 0.000032130 -0.000000371 -0.000000912 -0.000007301 -0.000004939 0.000000951 -0.000002894 0.000005373 -0.000003028 0.000003146 0.000004539 -0.000001483 -0.000004436 -0.000005365 -0.000001502 0.000004753 0.000001112 0.000004341 -0.000002343 -0.000000260 0.000001065 -0.000003884 -0.000002606 -0.000010497 -0.000005095 -0.000002968 0.000000550 0.000001449 -0.000001810 0.000005930 -0.000000313 -0.000004629 0.000003575 -0.000003004 -0.000001120 -0.000001375 0.000000417 0.000003192 -0.000006191 0.000004830 0.000003470 0.000005299 0.000003879 -0.000002870 0.000003735 -0.000002218 -0.000000991 -0.000001303 -0.000003160 -0.000001978 0.000001163 -0.000002088 0.000006079 -0.000000950 -0.000001099 -0.000002625 -0.000000049 -0.000001319 -0.000000353 -0.000004571 -0.000000768 0.000004593 -0.000002059 0.000009634 -0.000003740 -0.000003368 -0.000002539 0.000001516 -0.000002141 0.000005440 -0.000001871 -0.000004413 -0.000001630 0.000001405 -0.000003965 -0.000000755 252.18339999999984 AuxInfo=1/0/N:20,18,19,16,17,13,10,6,9,7,5,12,14,11,8,15,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,16.3,19.1/rA:40OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s3;s7;s10;s4s8;s9s11;s11;s1s2s4;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000210877 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,10,6,9,7,5,12,14,11,8,15,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,16.3,19.1/rA:40OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s3;s7;s10;s4s8;s9s11;s11;s1s2s4;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23828.inp" -scrdir="/scratch/" chk=000210877-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 000210877 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000041 0.000011 0.022737 0.005914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.782638e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.7401882976 240 560 240 73 73 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 40 40 40 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,16,17,13,10,6,9,7,5,12,14,11,8,15,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,16.3,19.1/rA:40OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s3;s7;s10;s4s8;s9s11;s11;s1s2s4;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355794 0.000000 4.422991 6.702242 0.000000 2.272986 2.377322 6.081568 0.000000 3.045478 5.370518 1.482069 4.806563 0.000000 2.475319 4.717955 2.512488 3.634722 1.543027 0.000000 5.429384 7.680763 1.483611 7.273781 2.467816 3.828787 0.000000 1.502738 3.577758 3.868173 2.341596 2.554032 1.527617 4.997413 0.000000 4.794237 6.853492 1.482111 6.407105 2.465744 3.064357 2.446501 4.486022 0.000000 6.823197 9.084852 2.483434 8.542969 3.813531 4.954997 1.539612 6.276520 2.959639 0.000000 7.146208 9.292711 2.889793 8.811526 4.338724 5.257100 2.533057 6.704371 2.547185 1.525962 0.000000 2.419688 3.599543 5.109369 1.467160 3.970329 2.602006 6.368288 1.559770 5.544898 7.519658 7.822182 0.000000 6.299481 8.327499 2.501302 7.896736 3.814263 4.502764 2.794404 5.964452 1.511516 2.490199 1.365048 6.985513 0.000000 8.616388 10.726409 4.375224 10.255725 5.829630 6.709751 3.894079 8.176835 3.925358 2.594423 1.491349 9.247170 2.505833 0.000000 1.426914 1.243316 5.778229 1.391590 4.432708 3.607385 6.844728 2.385419 6.038627 8.213523 8.470386 2.395726 7.542370 9.925102 0.000000 9.272731 11.229690 5.319867 10.905056 6.716597 7.505495 4.996965 8.974733 4.521323 3.887789 2.551285 9.983226 3.019089 1.425466 10.516701 0.000000 9.578883 11.780666 5.188798 11.182316 6.642346 7.563747 4.497696 9.008627 5.051348 2.985138 2.530277 10.087394 3.758183 1.424010 10.920142 2.437134 0.000000 10.681520 12.629306 6.682366 12.292636 8.099551 8.882686 6.276632 10.363282 5.921904 5.041143 3.844670 11.347720 4.414245 2.470095 11.921017 1.409328 2.816229 0.000000 10.951200 13.124662 6.581037 12.542029 8.040673 8.934579 5.889202 10.395275 6.338697 4.384850 3.833322 11.442079 4.952067 2.471653 12.281310 2.817733 1.411969 2.439527 0.000000 11.459882 13.523440 7.233364 13.060766 8.693110 9.531872 6.663719 11.018077 6.714797 5.252188 4.355988 12.027149 5.225612 2.864761 12.748049 2.451462 2.450540 1.415747 1.412991 0.000000 2.695819 4.843235 2.169643 4.794273 1.118604 2.179409 2.860388 2.803353 2.731410 4.300862 4.710453 4.278272 4.086976 6.176395 4.108146 6.922481 7.102493 8.319621 8.472761 9.020005 0.000000 3.392911 5.701393 2.100283 5.059882 1.108014 2.167448 2.584379 2.751986 3.397507 3.973402 4.836924 4.207511 4.581963 6.295104 4.747342 7.328442 6.916153 8.670703 8.327485 9.121745 1.790613 0.000000 3.430744 5.595024 2.703944 4.127977 2.167879 1.108588 4.008237 2.159705 3.382336 4.903645 5.257624 2.816134 4.635038 6.645266 4.410681 7.532853 7.362361 8.856948 8.714784 9.393661 3.089969 2.518518 0.000000 2.667361 4.636277 2.825576 3.702874 2.196495 1.106086 4.253270 2.146254 2.801632 5.248624 5.230620 2.831425 4.239237 6.624664 3.626069 7.232473 7.626326 8.608004 8.944270 9.388573 2.530360 3.096283 1.786607 0.000000 5.471342 7.570999 2.164946 7.516129 2.836190 4.306917 1.120519 5.344652 2.719036 2.181913 2.873893 6.795915 3.030956 4.127235 6.886993 5.037150 4.858170 6.314620 6.175258 6.812888 2.779696 3.038015 4.725841 4.622012 0.000000 5.478631 7.754304 2.109878 7.262515 2.614610 3.983605 1.105879 4.938257 3.391563 2.179258 3.483353 6.341569 3.859383 4.745149 6.885119 5.951034 5.105760 7.166378 6.483543 7.404799 3.107179 2.242053 4.075474 4.653801 1.793418 0.000000 2.098337 4.041560 4.119714 2.890650 2.752009 2.185924 5.011695 1.107701 5.031736 6.342008 7.006386 2.205428 6.454322 8.484780 2.935486 9.407468 9.186875 10.782568 10.593105 11.330059 3.069122 2.486731 2.578546 3.079688 5.389971 4.709422 0.000000 4.664421 6.629981 2.120530 5.946208 2.795429 2.791033 3.381873 4.235687 1.108236 3.816842 3.297135 5.023496 2.139730 4.551341 5.755394 5.038469 5.668176 6.392966 6.902988 7.221868 3.186336 3.794692 2.981614 2.249924 3.782681 4.205568 4.947409 0.000000 4.466281 6.328777 2.160550 6.268931 2.650506 3.321846 2.906575 4.524058 1.125780 3.652989 3.224419 5.645380 2.153836 4.518023 5.680941 4.909503 5.741617 6.309869 6.979960 7.231124 2.430632 3.649007 3.944884 2.930190 2.745782 3.837637 5.127580 1.782275 0.000000 7.595959 9.823487 3.432390 9.423477 4.627443 5.900243 2.171717 7.136136 3.910516 1.107671 2.171783 8.454160 3.321158 2.749093 9.011116 4.018644 2.820199 4.998133 4.098619 5.041310 4.982417 4.650966 5.902203 6.239637 2.441911 2.553189 7.108100 4.846680 4.431645 0.000000 7.124993 9.450312 2.805555 8.639120 4.090531 5.034680 2.170136 6.356686 3.478651 1.108452 2.171085 7.485655 3.092007 3.017570 8.479375 4.403657 3.058646 5.443269 4.427834 5.463043 4.805446 4.113409 4.740643 5.424859 3.086632 2.438314 6.356601 4.109219 4.364170 1.782336 0.000000 3.297776 4.403451 5.607534 2.144282 4.511649 3.210789 6.794844 2.213871 6.223995 7.894760 8.327414 1.103702 7.611352 9.737165 3.243356 10.572694 10.456886 11.913014 11.812768 12.492235 4.978490 4.525845 3.104348 3.653253 7.334668 6.623879 2.389767 5.717445 6.457635 8.815549 7.722466 0.000000 3.024746 4.155615 5.078747 2.145130 4.180228 2.659512 6.464827 2.216564 5.274809 7.466461 7.575330 1.109237 6.641169 8.935711 3.030044 9.578917 9.824830 10.913366 11.132470 11.637267 4.556342 4.628444 2.728219 2.524914 6.940229 6.592720 3.073688 4.564593 5.443035 8.472256 7.411403 1.798338 0.000000 6.849679 8.716217 3.472789 8.339134 4.667876 5.152813 3.879176 6.599369 2.211346 3.503129 2.141593 7.484117 1.097517 2.741735 7.991524 2.725990 4.105369 4.052328 5.086684 5.074401 4.850912 5.534857 5.302561 4.677761 4.008245 4.952427 7.213362 2.468224 2.600059 4.243735 4.054415 8.174774 7.010973 0.000000 3.234161 2.689839 7.055304 1.017275 5.810555 4.583612 8.275648 3.334234 7.321097 9.520577 9.747520 2.208661 8.794663 11.174939 2.099647 11.787854 12.113491 13.165859 13.460987 13.955676 5.796961 6.062849 4.990357 4.569812 8.524173 8.267770 3.824761 6.787643 7.177471 10.418318 9.591310 2.619170 2.666106 9.178785 0.000000 8.795288 10.618544 5.190546 10.427678 6.482172 7.197964 5.057567 8.630957 4.150498 4.229861 2.774676 9.605793 2.744909 2.185234 9.979557 1.095851 3.435020 2.166187 3.913060 3.437516 6.563718 7.220093 7.345127 6.793758 4.971912 6.102546 9.160725 4.611335 4.351638 4.494375 4.873734 10.286255 9.166886 2.161124 11.283864 0.000000 9.363796 11.637362 4.948198 10.933488 6.346117 7.300082 4.149104 8.689974 5.124232 2.622253 2.742011 9.789064 4.055732 2.184579 10.724433 3.435792 1.095280 3.911383 2.166622 3.435121 6.905538 6.457735 7.018504 7.515614 4.662541 4.547209 8.750529 5.760685 5.898862 2.388346 2.413907 10.061948 9.607476 4.628980 11.876289 4.350315 0.000000 11.266737 13.102278 7.468174 12.862260 8.840567 9.568933 7.145225 11.036562 6.558391 6.005681 4.721345 11.979455 5.081010 3.457625 12.456003 2.171714 3.912229 1.096101 3.434922 2.180566 8.982142 9.487349 9.598697 9.193827 7.097285 8.086468 11.526040 6.965833 6.831652 5.985264 6.463991 12.603045 11.495096 4.528697 13.707021 2.485806 5.007415 0.000000 11.716775 13.940663 7.304008 13.280251 8.742505 9.650850 6.531695 11.086685 7.216491 5.004883 4.703554 12.133523 5.895792 3.458723 13.062045 3.913741 2.174195 3.435735 1.096033 2.178635 9.233092 8.921593 9.359008 9.744661 6.877683 6.985516 11.205957 7.780356 7.906706 4.612595 4.889425 12.428598 11.857769 6.108061 14.204067 5.009041 2.486070 4.345178 0.000000 12.549822 14.599873 8.327731 14.139941 9.788466 10.617363 7.741290 12.107743 7.795975 6.316814 5.451594 13.100208 6.299731 3.960374 13.832119 3.444824 3.445052 2.184800 2.183087 1.095613 10.110523 10.208516 10.461624 10.460036 7.873209 8.457584 12.420757 8.277633 8.295424 6.048466 6.490105 13.558258 12.689639 6.087590 15.027587 4.340825 4.339624 2.516858 2.516186 0.000000 C16H20N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,16,17,13,10,6,9,7,5,12,14,11,8,15,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,16.3,19.1/rA:40OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s3;s7;s10;s4s8;s9s11;s11;s1s2s4;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3014231 0.0926666 0.0906640 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= 12880 NPrTT= 65460 LenC2= 10385 LenP2D= 32925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.132560218844 -880.093026517912 0.039533700931 -880.355726101623 -0.262699583711 -880.253733502397 0.101992599227 -880.443378409617 -0.189644907220 -880.482434705856 -0.039056296239 -880.482966133666 -0.000531427810 -880.483171046784 -0.000204913118 -880.483184580194 -0.000013533410 -880.483313150170 -0.000128569975 -880.483312320357 0.000000829813 -880.483313635976 -0.000001315619 -880.483313636703 -0.000000000727 -880.483313682608 -0.000000045905 -880.483313685880 -0.000000003272 -880.483313685984 -0.000000000104 -880.483313686038 -0.000000000054 -880.483313686004 0.000000000035 -880.483313686 18 8.760974039853e+02 -4.884041369733e+03 1.710720463764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208163. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.74D+02 1.49D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.27D+02 2.45D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.92D-01 6.72D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.34D-04 9.93D-04. 74 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.22D-08 2.60D-05. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.53D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.12D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.054 -11.609 169.231 7.861 -5.676 126.994 441.342 -48.237 340.586 18.128 -21.855 223.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2987.400S 2017-11-20T13:16:15.000+01:00 -18.79685 -18.74495 -14.03906 -13.99160 -10.04408 -9.97916 -9.96320 -9.92568 -9.92456 -9.92089 -9.91493 -9.91164 -9.91013 -9.90472 -9.90459 -9.90362 -9.90241 -9.90200 -9.89950 -9.89798 -1.00856 -0.93480 -0.85568 -0.84723 -0.77803 -0.74411 -0.72749 -0.68595 -0.67961 -0.67136 -0.65712 -0.60621 -0.58111 -0.56810 -0.56461 -0.54542 -0.53494 -0.52664 -0.48672 -0.47228 -0.46219 -0.45948 -0.43919 -0.43044 -0.42097 -0.40890 -0.40394 -0.39674 -0.39218 -0.38872 -0.37510 -0.37291 -0.37165 -0.36695 -0.35834 -0.35069 -0.34289 -0.34059 -0.33108 -0.32306 -0.31693 -0.31157 -0.30218 -0.30038 -0.28763 -0.28075 -0.24675 -0.24450 -0.23041 -0.22543 -0.22408 -0.19259 -0.16639 -0.05701 -0.03515 -0.00662 0.01309 0.02281 0.06393 0.07155 0.07489 0.08665 0.09292 0.09627 0.09834 0.10500 0.11094 0.11429 0.12273 0.12644 0.13110 0.13441 0.13958 0.14115 0.14580 0.15012 0.15332 0.15919 0.16237 0.17297 0.17875 0.18062 0.18477 0.19668 0.20077 0.20753 0.21118 0.21703 0.22293 0.22940 0.23384 0.24028 0.24587 0.25802 0.26118 0.26671 0.27541 0.28296 0.29188 0.29680 0.30708 0.31116 0.31465 0.32079 0.32552 0.33038 0.33348 0.33622 0.34497 0.34678 0.34868 0.36086 0.36424 0.36605 0.37385 0.37892 0.38228 0.38613 0.39624 0.40381 0.40589 0.40835 0.41324 0.42122 0.42464 0.43574 0.44854 0.45352 0.45838 0.47225 0.48126 0.49807 0.50036 0.50346 0.51593 0.53063 0.55070 0.55939 0.58016 0.58830 0.59077 0.59896 0.61062 0.61877 0.63068 0.64813 0.66969 0.67909 0.71057 0.71668 0.73541 0.77572 0.77738 0.78519 0.79260 0.80440 0.82104 0.82513 0.85153 0.85860 0.86711 0.88216 0.90342 0.91264 0.92632 0.93129 0.94621 0.95475 0.96421 0.98701 1.00055 1.00841 1.01785 1.03470 1.04126 1.05829 1.07078 1.08347 1.10970 1.11271 1.11918 1.14022 1.15533 1.18041 1.19675 1.20618 1.20898 1.25619 1.27624 1.28543 1.29829 1.33462 1.34643 1.36704 1.44188 1.47559 1.48841 1.60419 1.63644 1.72837 22.32315 22.36038 22.46541 22.49712 22.55329 22.55768 22.57144 22.59639 22.60666 22.62642 22.65681 22.67842 22.68835 22.69741 22.75694 22.78548 31.42921 31.55281 41.50921 41.53542 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.255740 -0.230719 -0.082003 -0.409651 -0.341879 -0.426283 -0.404014 -0.022390 -0.396450 -0.518568 0.321803 -0.401224 -0.399229 0.317350 0.228936 -0.375731 -0.384629 -0.241917 -0.247027 -0.244395 0.215251 0.198714 0.215842 0.227955 0.191500 0.213721 0.233246 0.226096 0.195262 0.213982 0.222931 0.234674 0.233484 0.214882 0.334637 0.226081 0.240789 0.223647 0.222903 0.228165 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 O O N N C C C C C C C C C C C C C C C C -0.255740 -0.230719 -0.082003 -0.075013 0.072086 0.017514 0.001208 0.210856 0.024907 -0.081655 0.321803 0.066934 -0.184347 0.317350 0.228936 -0.149650 -0.143840 -0.018271 -0.024124 -0.016231 0.00000 4.03320981e-01 -9.61816136e-01 1.66721678e+00 2.89054227e+02 -1.16091053e+01 1.69231070e+02 7.86077635e+00 -5.67562994e+00 1.26994442e+02 -7.6702 -4.7646 -0.0003 0.0005 0.0007 7.2672 21.5960 23.8268 35.4452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2377 23.7932 35.2703 54.8381 67.7831 79.3959 114.0547 130.8756 153.8261 171.4449 190.5822 228.2799 247.0593 263.5179 324.9115 340.7374 359.4848 395.0639 404.2116 441.8929 477.3793 492.9167 507.8928 519.3779 542.7781 564.2268 616.5331 625.1939 681.6036 689.9322 694.8317 697.6393 750.3349 755.8990 780.6141 802.0967 825.5781 829.9420 847.8153 870.5670 913.2339 937.0790 950.3076 964.1843 972.9159 974.8226 988.4775 989.6606 992.9929 1019.8177 1032.1345 1047.7055 1051.1386 1061.8903 1079.9867 1086.5581 1094.7582 1117.9630 1139.1835 1165.0741 1172.9307 1184.3496 1189.0020 1197.3214 1199.2418 1218.2604 1229.8747 1256.2963 1264.5876 1283.0222 1301.4709 1305.3169 1312.1126 1320.0019 1329.3219 1339.0989 1359.4070 1363.8031 1374.8065 1380.1081 1397.9565 1401.7370 1436.7208 1446.6508 1451.6997 1460.5160 1468.9900 1484.0770 1488.2199 1499.1159 1581.7684 1611.7444 1668.0095 1734.6118 2792.5524 2852.8997 2879.2684 2965.3600 2972.8824 2983.3101 2988.5153 2996.2251 3005.7019 3026.8641 3030.6047 3050.6543 3058.2915 3119.9629 3122.0095 3127.9247 3141.7228 3149.3652 3164.1487 3618.7990 5.9047 4.6279 4.3121 3.5642 5.0275 5.1451 4.0616 3.0466 3.2295 3.4231 3.6849 2.1116 2.9936 3.3492 4.7859 2.1584 3.8959 3.2006 2.8228 3.0025 3.5054 3.1599 1.1899 2.9210 4.0234 3.4483 6.3465 4.6528 5.0841 12.1613 4.8229 1.7979 3.8752 1.6801 1.6447 2.0962 1.4224 2.5296 1.2568 5.3169 1.5192 3.1616 2.1849 2.1695 1.4434 2.3927 4.0072 1.9943 1.4781 2.3498 2.0674 2.3618 2.0495 3.0466 2.1516 1.6806 2.4109 1.9516 2.4369 1.6033 1.0529 2.0141 1.5859 1.1297 1.4534 1.3387 1.3501 1.2871 2.5725 1.3044 1.3502 1.2087 1.3614 1.3813 1.4585 1.3697 1.5139 1.9839 1.5460 5.3462 1.6645 1.4630 2.3306 1.0859 1.1013 1.0841 1.0870 1.0968 2.2609 1.0872 5.6937 5.9615 6.8699 10.0654 1.0716 1.0711 1.0688 1.0662 1.0605 1.0736 1.0711 1.0836 1.0896 1.0921 1.0961 1.1006 1.1003 1.0876 1.0867 1.0871 1.0919 1.0957 1.1014 1.0796 0.0016 0.0015 0.0032 0.0063 0.0136 0.0191 0.0311 0.0307 0.0450 0.0593 0.0789 0.0648 0.1077 0.1370 0.2977 0.1476 0.2966 0.2943 0.2717 0.3454 0.4707 0.4523 0.1808 0.4642 0.6984 0.6468 1.4213 1.0715 1.3916 3.4107 1.3719 0.5155 1.2855 0.5656 0.5905 0.7946 0.5712 1.0266 0.5323 2.3742 0.7465 1.6357 1.1625 1.1883 0.8050 1.3396 2.3069 1.1508 0.8587 1.4399 1.2976 1.5274 1.3342 2.0240 1.4786 1.1690 1.7024 1.4372 1.8633 1.2822 0.8535 1.6645 1.3209 0.9541 1.2316 1.1706 1.2032 1.1968 2.4239 1.2651 1.3475 1.2134 1.3809 1.4180 1.5185 1.4471 1.6483 2.1740 1.7216 5.9995 1.9166 1.6937 2.8344 1.3390 1.3675 1.3625 1.3820 1.4233 2.9503 1.4396 8.3932 9.1242 11.2616 17.8437 4.9237 5.1362 5.2205 5.5237 5.5222 5.6295 5.6360 5.7313 5.7999 5.8952 5.9312 6.0346 6.0635 6.2378 6.2405 6.2669 6.3497 6.4028 6.4971 8.3297 4.1731 1.8939 1.6029 1.5313 4.2145 0.8595 0.4457 0.5266 0.6008 1.6730 2.9656 5.1758 0.7354 0.7778 0.0283 6.1613 2.6407 1.8355 0.0045 3.9747 7.4201 13.4200 144.0881 4.9292 1.9803 1.5265 0.0247 4.0569 0.3472 26.4370 11.2275 39.3386 17.0790 58.5281 4.9399 12.4905 8.6539 8.0591 0.1583 152.7614 4.3330 1.2027 11.8265 22.1735 2.6719 4.6034 0.5203 3.6238 2.3605 1.6718 5.6030 28.9006 15.7713 132.7116 1.1200 8.7246 1.2293 26.2978 47.9663 12.0043 0.1399 90.8574 41.9095 0.5262 18.2478 1.4438 11.2452 0.3412 0.9352 13.5354 12.6103 13.4858 9.5328 2.8482 9.0892 14.4664 0.7223 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