Gaussian 09 GINC-KIMIK2029 CBGUSER 000205915 EM64L-G09RevD.01 15-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 306.2108999999998 0 1 AuxInfo=1/0/N:23,22,21,18,16,24,19,10,8,17,13,12,20,9,11,14,15,7,5,4,6,1,2,3/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:41O1O1O1NNNCCC3CC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8;s7;s9s10;s4;s5s11;s1s5s13;s9;s11;s12;s14;s6s17;s16;s18s21;s5;s19s20;s7;s8;s8;s10;s10;s13;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19598.inp" -scrdir="/scratch/" chk=000205915.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 000205915 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 15 6 6 7 8 13 14 15 23 20 9 11 25 10 26 27 12 16 12 28 29 14 17 18 15 30 31 19 21 32 20 33 22 34 24 35 24 22 36 37 38 39 40 41 1.2115 1.2215 1.2205 1.4983 1.4989 1.4946 1.4241 1.4271 1.4868 1.4726 1.5184 1.5235 1.134 1.5352 1.1115 1.1118 1.4045 1.405 1.5009 1.1148 1.1081 1.4209 1.3937 1.4049 1.5225 1.1141 1.1221 1.4129 1.3945 1.0896 1.4045 1.1006 1.3945 1.0887 1.3885 1.0902 1.4053 1.4002 1.0885 1.0892 1.1104 1.1011 1.1024 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 14 14 15 2 2 3 4 4 4 9 9 11 4 4 4 10 10 26 7 7 12 8 8 8 12 12 28 7 7 14 9 9 10 4 4 4 15 15 30 5 5 11 1 1 5 9 9 21 11 11 20 12 12 22 14 14 24 6 6 17 16 16 22 18 18 21 5 5 5 38 38 39 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 8 13 13 15 23 23 3 20 20 9 11 25 11 25 25 10 26 27 26 27 27 12 16 16 12 28 29 28 29 29 14 17 17 10 18 18 15 30 31 30 31 31 11 19 19 5 13 13 21 32 32 20 33 33 22 34 34 24 35 35 17 24 24 22 36 36 21 37 37 38 39 40 39 40 40 20 41 41 112.1379 112.6885 110.1302 123.6145 118.4317 117.9527 124.6554 117.5577 117.7865 111.8103 113.0258 104.7248 111.9774 106.3479 108.405 107.8702 108.8709 112.9227 109.578 110.3015 107.2622 122.1755 118.2172 119.6016 112.1183 109.4091 109.5332 108.2125 111.2423 106.1259 119.7007 121.3766 118.9064 120.6422 119.6631 119.6698 112.6361 114.0792 106.077 109.6065 107.1163 106.864 120.2187 119.4711 120.3076 118.9606 124.0352 116.7741 120.4289 119.8655 119.7054 120.1621 120.7048 119.1273 120.3473 119.851 119.8016 120.1414 120.2638 119.5824 119.5742 119.446 120.9783 119.9235 120.0614 120.0151 120.0312 120.0188 119.9499 109.5931 111.0508 111.0134 107.9874 107.5817 109.5031 119.3574 120.97 119.6687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 15 15 23 23 14 14 23 23 14 14 14 15 15 15 2 2 3 3 4 4 11 11 25 25 4 4 9 9 25 25 4 4 4 26 26 26 27 27 27 7 7 16 16 7 7 12 12 8 8 28 28 29 29 7 7 17 17 7 7 14 14 9 9 10 10 4 4 30 30 31 31 5 5 11 11 9 9 32 32 11 11 33 33 12 12 34 34 14 14 35 35 6 6 17 17 16 16 36 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 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 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 23 23 23 23 23 23 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 22 22 22 22 9 11 25 9 11 25 10 26 27 10 26 27 15 30 31 15 30 31 11 19 11 19 1 13 1 13 38 39 40 38 39 40 17 24 17 24 12 16 12 16 12 16 14 17 14 17 14 17 12 28 29 12 28 29 12 28 29 10 18 10 18 21 32 21 32 9 18 9 18 9 18 5 19 5 19 20 33 20 33 22 34 22 34 1 5 1 5 1 5 24 35 24 35 22 36 22 36 6 24 6 24 21 37 21 37 20 41 20 41 19 41 19 41 18 37 18 37 46.0123 -81.4378 160.7608 170.9574 43.5073 -74.2941 -66.5267 174.6389 55.6241 167.1293 48.2948 -70.7199 43.3439 -82.4285 160.2181 169.3775 43.6051 -73.7482 38.7053 -140.7066 -141.6821 38.906 -175.4035 9.884 4.9823 -169.7303 159.985 40.761 -81.3163 -20.3802 -139.6042 98.3184 176.7318 -2.8355 -3.4918 176.9409 -13.1967 165.9306 114.8147 -66.058 -126.9434 52.1839 -75.2712 106.2125 157.3665 -21.1498 40.3546 -138.1618 52.2944 -67.765 176.2926 170.6767 50.6173 -65.3251 -71.4586 168.482 52.5396 1.6503 179.8298 -177.4653 0.7142 -179.8622 0.3004 -0.7117 179.4508 -21.6466 160.1741 99.1075 -79.0718 -144.6858 37.1349 6.5406 -174.0525 -174.9064 4.5006 175.9722 -3.146 -2.5556 178.3262 -0.2314 179.89 177.9659 -1.9127 107.3085 -78.275 -124.536 49.8805 -8.9462 165.4703 176.2235 -2.4897 -3.1878 178.0989 0.2191 -179.7742 -179.9432 0.0635 179.7334 -0.7061 -1.1345 178.426 -0.2635 179.8115 179.6152 -0.3099 -0.1002 -179.3826 178.6218 -0.6606 -178.3743 0.9176 2.0646 -178.6435 0.2703 -179.8045 -179.7364 0.1888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 14187 LenP2D= 45547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00547 0.00723 0.00734 0.00895 0.01130 0.01216 0.01248 0.01300 0.01534 0.01619 0.01639 0.01753 0.01921 0.02033 0.02071 0.02076 0.02081 0.02092 0.02093 0.02115 0.02120 0.02122 0.02139 0.02151 0.02925 0.03010 0.03586 0.04323 0.05052 0.05357 0.05584 0.05972 0.06341 0.06465 0.07161 0.07568 0.07740 0.07889 0.08815 0.09315 0.10025 0.10083 0.10357 0.11400 0.13161 0.15190 0.15544 0.15892 0.15935 0.15997 0.16000 0.16000 0.16005 0.16013 0.16021 0.16101 0.19029 0.19996 0.20540 0.21482 0.22003 0.22544 0.22694 0.23559 0.23963 0.24495 0.24623 0.24669 0.24987 0.25003 0.25298 0.26180 0.27657 0.28085 0.28269 0.29636 0.30057 0.30510 0.30863 0.31440 0.31752 0.32002 0.32110 0.32261 0.32423 0.32605 0.32704 0.32829 0.33241 0.33421 0.33550 0.33863 0.34008 0.34107 0.34789 0.34877 0.34932 0.34968 0.35144 0.38429 0.39837 0.40178 0.40807 0.41408 0.41548 0.43714 0.44405 0.44479 0.45580 0.45826 0.46002 0.47164 0.48938 0.67279 0.94926 0.98438 RFO step: Lambda=-3.32733434D-08. 1 2 0.00037994 0.00000026 0.00000025 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.38594 2.44499 2.44284 2.82690 2.80504 2.80955 2.69708 2.68009 2.80049 2.79310 2.88598 2.91442 2.09571 2.90350 2.08856 2.11365 2.68152 2.67956 2.87477 2.09297 2.09154 2.70938 2.66223 2.68106 2.89876 2.11563 2.08340 2.68740 2.66281 2.07341 2.66612 2.06649 2.66394 2.07327 2.65127 2.06717 2.66874 2.67474 2.06974 2.07025 2.08022 2.08169 2.09038 2.06519 1.97605 1.96487 1.94576 2.13884 2.08890 2.05065 2.16263 2.05901 2.06154 1.94734 1.94771 1.84652 1.98007 1.87468 1.85853 1.90850 1.88184 1.95419 1.91867 1.92854 1.87113 2.12779 2.06881 2.08659 1.95345 1.89290 1.91889 1.90195 1.92511 1.86923 2.07209 2.14043 2.07067 2.10658 2.07678 2.09945 1.98982 1.95078 1.89358 1.88033 1.85661 1.88811 2.09751 2.08724 2.09800 2.10994 2.13762 2.03187 2.11322 2.08118 2.08879 2.09488 2.10704 2.08032 2.11634 2.07619 2.09065 2.10604 2.09055 2.08619 2.07998 2.07729 2.12579 2.08575 2.09729 2.10015 2.08768 2.09709 2.09841 1.87923 1.91722 1.94869 1.92373 1.88249 1.91200 2.06848 2.12762 2.08697 0.81054 -1.42486 2.84394 3.03739 0.80199 -1.21240 -1.14543 3.05211 0.99796 2.90097 0.81532 -1.23882 0.72729 -1.41035 2.79240 2.97005 0.83241 -1.24803 0.77524 -2.39787 -2.47405 0.63602 -3.13661 0.09584 0.11045 -2.94029 2.77839 0.68320 -1.44157 -0.46552 -2.56072 1.59770 3.08124 -0.04363 -0.06246 3.09586 -0.24911 2.89145 1.96886 -1.17377 -2.26530 0.87526 -1.30883 1.83472 2.75658 -0.38304 0.69817 -2.44146 0.86588 -1.23291 3.01177 2.92866 0.82987 -1.20864 -1.29272 2.89168 0.85318 0.03265 -3.13808 -3.10790 0.00456 3.14063 0.00144 -0.00197 -3.14116 -0.34131 2.82979 1.75219 -1.35989 -2.48367 0.68743 0.04531 -3.06457 -3.09817 0.07514 3.10477 0.01055 -0.03486 -3.12908 -0.00315 3.13785 3.10943 -0.03275 1.89677 -1.33724 -2.21064 0.83853 -0.18935 2.85982 3.11285 0.00188 -0.06027 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0.00002 0.00006 0.00002 -0.00002 0.00000 -0.00011 0.00002 0.00010 0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00006 -0.00010 -0.00012 0.00022 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00008 -0.00006 -0.00003 0.00002 -0.00001 0.00000 -0.00014 0.00008 0.00005 -0.00006 -0.00007 -0.00009 -0.00017 -0.00018 -0.00020 -0.00013 -0.00007 -0.00010 -0.00004 0.00001 -0.00002 0.00018 0.00003 0.00004 0.00010 -0.00005 -0.00004 0.00000 0.00018 -0.00019 -0.00001 0.00000 -0.00003 0.00017 0.00015 -0.00152 -0.00156 -0.00150 -0.00170 -0.00174 -0.00168 0.00020 0.00014 0.00024 0.00018 0.00011 0.00000 0.00014 0.00003 0.00022 0.00011 -0.00001 -0.00015 -0.00001 -0.00015 -0.00008 -0.00022 0.00026 0.00032 0.00021 0.00016 0.00022 0.00012 0.00023 0.00029 0.00018 0.00006 0.00005 0.00017 0.00016 -0.00001 0.00002 -0.00012 -0.00008 -0.00025 -0.00025 -0.00032 -0.00031 -0.00025 -0.00024 0.00007 -0.00012 0.00020 0.00002 0.00003 -0.00004 -0.00010 -0.00018 -0.00010 -0.00005 -0.00010 -0.00006 -0.00011 -0.00010 0.00004 0.00006 0.00009 0.00010 -0.00012 -0.00002 0.00007 0.00017 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00011 0.00013 0.00018 -0.00001 0.00004 -0.00006 -0.00001 -0.00006 0.00000 -0.00016 -0.00010 0.00003 -0.00003 -0.00002 -0.00009 0.00006 0.00001 0.00005 0.00000 2.38600 2.44504 2.44288 2.82697 2.80509 2.80954 2.69701 2.68011 2.80050 2.79330 2.88593 2.91443 2.09575 2.90348 2.08858 2.11363 2.68151 2.67954 2.87476 2.09297 2.09152 2.70943 2.66226 2.68103 2.89875 2.11563 2.08341 2.68737 2.66279 2.07340 2.66604 2.06647 2.66391 2.07327 2.65130 2.06718 2.66867 2.67472 2.06972 2.07024 2.08022 2.08167 2.09039 2.06517 1.97604 1.96485 1.94570 2.13880 2.08903 2.05055 2.16266 2.05900 2.06152 1.94731 1.94776 1.84642 1.98007 1.87472 1.85858 1.90841 1.88179 1.95424 1.91869 1.92858 1.87116 2.12780 2.06881 2.08658 1.95339 1.89288 1.91894 1.90194 1.92508 1.86931 2.07207 2.14047 2.07064 2.10659 2.07678 2.09945 1.98972 1.95090 1.89347 1.88043 1.85661 1.88811 2.09750 2.08722 2.09804 2.10985 2.13764 2.03193 2.11323 2.08116 2.08878 2.09476 2.10705 2.08042 2.11636 2.07618 2.09065 2.10605 2.09048 2.08625 2.07988 2.07717 2.12601 2.08574 2.09729 2.10016 2.08767 2.09708 2.09843 1.87931 1.91715 1.94867 1.92375 1.88247 1.91201 2.06834 2.12770 2.08702 0.81048 -1.42493 2.84385 3.03722 0.80181 -1.21260 -1.14555 3.05204 0.99786 2.90093 0.81533 -1.23884 0.72747 -1.41032 2.79244 2.97015 0.83237 -1.24806 0.77524 -2.39769 -2.47424 0.63602 -3.13661 0.09581 0.11062 -2.94015 2.77687 0.68164 -1.44307 -0.46722 -2.56245 1.59602 3.08143 -0.04349 -0.06222 3.09604 -0.24900 2.89145 1.96900 -1.17374 -2.26508 0.87537 -1.30885 1.83457 2.75657 -0.38319 0.69808 -2.44168 0.86614 -1.23259 3.01198 2.92882 0.83009 -1.20852 -1.29249 2.89196 0.85335 0.03270 -3.13802 -3.10774 0.00472 3.14062 0.00146 -0.00208 -3.14124 -0.34156 2.82954 1.75188 -1.36020 -2.48392 0.68719 0.04538 -3.06468 -3.09797 0.07516 3.10481 0.01051 -0.03496 -3.12926 -0.00325 3.13780 3.10933 -0.03281 1.89666 -1.33734 -2.21060 0.83859 -0.18926 2.85993 3.11273 0.00186 -0.06020 3.11211 -0.00214 3.14004 3.13701 -0.00400 3.13740 -0.02135 -0.05077 3.07367 -0.00095 3.13873 3.14119 -0.00231 0.00392 -3.12120 3.11487 -0.01026 -3.12149 0.00403 0.03724 -3.12043 0.00364 -3.13605 -3.13854 0.00497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.003161 0.000380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.282301e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 15 6 6 7 8 13 14 15 23 20 9 11 25 10 26 27 12 16 12 28 29 14 17 18 15 30 31 19 21 32 20 33 22 34 24 35 24 22 36 37 38 39 40 41 1.2626 1.2938 1.2927 1.4959 1.4844 1.4867 1.4272 1.4182 1.482 1.478 1.5272 1.5422 1.109 1.5365 1.1052 1.1185 1.419 1.418 1.5213 1.1076 1.1068 1.4337 1.4088 1.4188 1.534 1.1195 1.1025 1.4221 1.4091 1.0972 1.4109 1.0935 1.4097 1.0971 1.403 1.0939 1.4122 1.4154 1.0953 1.0955 1.1008 1.1016 1.1062 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 14 14 15 2 2 3 4 4 4 9 9 11 4 4 4 10 10 26 7 7 12 8 8 8 12 12 28 7 7 14 9 9 10 4 4 4 15 15 30 5 5 11 1 1 5 9 9 21 11 11 20 12 12 22 14 14 24 6 6 17 16 16 22 18 18 21 5 5 5 38 38 39 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 8 13 13 15 23 23 3 20 20 9 11 25 11 25 25 10 26 27 26 27 27 12 16 16 12 28 29 28 29 29 14 17 17 10 18 18 15 30 31 30 31 31 11 19 19 5 13 13 21 32 32 20 33 33 22 34 34 24 35 35 17 24 24 22 36 36 21 37 37 38 39 40 39 40 40 20 41 41 113.2193 112.5787 111.4841 122.5468 119.685 117.4939 123.9095 117.9726 118.1178 111.5741 111.5958 105.798 113.4499 107.4113 106.486 109.3491 107.8214 111.9666 109.9315 110.4972 107.2081 121.9131 118.5338 119.553 111.9245 108.4551 109.9445 108.9734 110.3009 107.099 118.7218 122.6377 118.6404 120.6982 118.9908 120.2898 114.0083 111.7717 108.494 107.7349 106.3761 108.1807 120.1786 119.5903 120.2064 120.8906 122.4766 116.4173 121.0783 119.243 119.6786 120.0275 120.7243 119.1934 121.2573 118.9572 119.7855 120.6672 119.7797 119.53 119.1739 119.02 121.7989 119.5046 120.1659 120.3295 119.6153 120.1546 120.23 107.6721 109.8484 111.6519 110.2216 107.8585 109.5498 118.5152 121.9036 119.5745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 15 15 23 23 14 14 23 23 14 14 14 15 15 15 2 2 3 3 4 4 11 11 25 25 4 4 9 9 25 25 4 4 4 26 26 26 27 27 27 7 7 16 16 7 7 12 12 8 8 28 28 29 29 7 7 17 17 7 7 14 14 9 9 10 10 4 4 30 30 31 31 5 5 11 11 9 9 32 32 11 11 33 33 12 12 34 34 14 14 35 35 6 6 17 17 16 16 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 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 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 23 23 23 23 23 23 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 22 22 22 9 11 25 9 11 25 10 26 27 10 26 27 15 30 31 15 30 31 11 19 11 19 1 13 1 13 38 39 40 38 39 40 17 24 17 24 12 16 12 16 12 16 14 17 14 17 14 17 12 28 29 12 28 29 12 28 29 10 18 10 18 21 32 21 32 9 18 9 18 9 18 5 19 5 19 20 33 20 33 22 34 22 34 1 5 1 5 1 5 24 35 24 35 22 36 22 36 6 24 6 24 21 37 21 37 20 41 20 41 19 41 19 41 18 37 18 46.4408 -81.6385 162.9457 174.0297 45.9504 -69.4653 -65.6282 174.8731 57.1792 166.2133 46.7146 -70.9793 41.6706 -80.807 159.9926 170.1713 47.6938 -71.5066 44.4178 -137.388 -141.7526 36.4415 -179.7143 5.491 6.3284 -168.4663 159.1901 39.1443 -82.5958 -26.6725 -146.7183 91.5417 176.5418 -2.4996 -3.5789 177.3798 -14.273 165.6679 112.8071 -67.252 -129.7921 50.1488 -74.9906 105.1219 157.9406 -21.9468 40.002 -139.8854 49.6111 -70.6406 172.5617 167.7998 47.548 -69.2497 -74.0672 165.681 48.8834 1.8705 -179.7985 -178.0698 0.2612 179.945 0.0822 -0.1127 -179.9754 -19.5556 162.1351 100.3933 -77.916 -142.3039 39.3868 2.5961 -175.5868 -177.5119 4.3052 177.8903 0.6043 -1.9973 -179.2832 -0.1806 179.7858 178.1574 -1.8763 108.6769 -76.6183 -126.6606 48.0442 -10.8489 163.8559 178.3531 0.1077 -3.4532 178.3013 -0.1227 179.91 179.7394 -0.2279 179.7566 -1.2297 -2.9159 176.0977 -0.0536 179.8341 179.9803 -0.1319 0.2283 -178.832 178.4782 -0.5822 -178.8499 0.2328 2.135 -178.7823 0.2048 -179.6828 -179.8279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:23,22,21,18,16,24,19,10,8,17,13,12,20,9,11,14,15,7,5,4,6,1,2,3/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:41O1O1O1NNNCCC3CC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8;s7;s9s10;s4;s5s11;s1s5s13;s9;s11;s12;s14;s6s17;s16;s18s21;s5;s19s20;s7;s8;s8;s10;s10;s13;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.481523 0.000000 8.245446 2.162735 0.000000 3.382417 6.956729 5.951067 0.000000 2.275725 6.338172 6.342813 3.212988 0.000000 7.734585 1.221525 1.220537 5.897445 5.680874 0.000000 3.831051 6.097370 5.124279 1.498255 2.897699 5.029578 0.000000 4.710226 6.903459 5.611336 1.498926 4.459030 5.792766 2.486790 0.000000 5.239408 6.280394 4.881703 2.498132 4.356962 5.114289 1.518378 2.845819 0.000000 5.764053 7.502910 5.873903 2.452748 5.549046 6.309671 2.978230 1.535221 2.524654 0.000000 4.192195 4.731160 4.131757 2.520227 2.466597 3.767745 1.523518 3.222489 2.521512 4.010233 0.000000 6.027713 6.950623 5.253735 2.845561 5.441510 5.734734 2.559150 2.518852 1.404481 1.500862 3.586697 0.000000 2.418855 7.095120 6.491373 1.494629 2.512454 6.195855 2.491224 2.454127 3.833023 3.778160 2.862760 4.309854 0.000000 3.590066 4.945199 4.946395 3.236601 1.424112 4.259163 2.546641 4.177618 3.811891 5.203496 1.420938 4.925676 2.914770 0.000000 1.211546 7.332523 7.046125 2.510722 1.427120 6.553012 2.850955 3.818999 4.339968 4.962888 3.037024 5.168614 1.522541 2.512972 0.000000 6.041556 6.228919 4.898840 3.783173 4.919712 5.134636 2.509336 4.240412 1.404986 3.809320 3.112435 2.428170 4.992890 4.279117 5.196311 0.000000 5.554241 3.572635 2.739289 3.503063 3.727921 2.486456 2.544480 3.689271 2.865474 4.273758 1.393655 3.707234 3.986039 2.424008 4.373270 3.226739 0.000000 7.363055 7.500973 5.599530 4.244220 6.733172 6.293543 3.839055 3.804784 2.428867 2.512742 4.752923 1.404914 5.714242 6.134209 6.533877 2.793828 4.619879 0.000000 4.674321 4.119907 4.719005 4.556201 2.450328 3.755913 3.846457 5.300959 4.934559 6.356008 2.457944 6.033733 4.116535 1.412865 3.694879 5.214182 2.809229 7.148002 0.000000 6.287664 2.307580 2.309521 4.725309 4.209354 1.472561 3.832043 4.897199 4.242808 5.601213 2.425230 5.079832 4.902785 2.786879 5.120409 4.402614 1.404471 5.898830 2.411607 0.000000 7.367539 6.837884 5.269540 4.916116 6.313594 5.752343 3.802353 5.103861 2.429689 4.305415 4.402633 2.805146 6.238217 5.623948 6.549165 1.394541 4.242413 2.420731 6.467456 5.325464 0.000000 7.947186 7.447934 5.605622 5.100676 7.102314 6.300365 4.322290 4.927709 2.804625 3.797648 5.082905 2.428637 6.540434 6.426145 7.123846 2.419415 4.843231 1.394542 7.334004 6.004904 1.400235 0.000000 2.724417 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0.15253 1.17434 0.81381 0.75072 0.61409 0.95780 0.92347 0.75116 0.17693 0.15626 0.20658 1.17434 0.81397 0.75112 0.55030 0.90724 0.81901 0.90852 0.16051 0.17934 0.13713 1.17430 0.81399 0.74839 0.55693 0.93139 0.92274 0.79148 0.13124 0.01506 0.23457 1.17432 0.81388 0.76265 0.37938 0.95492 0.79096 0.85303 -0.25261 -0.03286 0.21227 1.17437 0.81411 0.75361 0.52541 0.89590 0.81817 0.91256 0.00958 0.19841 0.15427 1.17438 0.81411 0.75496 0.53057 0.91253 0.81564 0.89412 0.12950 0.19769 0.01983 1.17424 0.81437 0.73219 0.71574 0.86454 0.97191 0.85398 0.14218 0.22880 0.15152 1.17435 0.81398 0.75155 0.59384 0.93281 0.93993 0.75395 0.11643 0.15217 0.19819 0.50353 0.22665 0.51359 0.25909 0.51440 0.26518 0.50662 0.25124 0.51151 0.27210 0.50932 0.26943 0.50425 0.23547 0.51994 0.22820 0.50243 0.18080 0.51964 0.23737 0.51571 0.22939 0.51914 0.24659 0.51900 0.24875 0.49922 0.21764 0.51120 0.24998 0.51236 0.25431 0.50594 0.20756 0.5540 1.9694 -0.4975 2.1055 -122.3311 -180.4889 -128.1012 7.0575 -7.0312 7.9325 21.3093 -36.8485 15.5392 7.0575 -7.0312 7.9325 6.4132 12.0168 -5.7280 -50.9681 -3.9946 -10.6107 -5.1450 7.1469 -19.0936 -15.7580 -4132.6288 -4941.7835 -1047.6863 68.8222 -51.3080 -55.7841 91.5199 45.5952 -5.7726 -1504.7343 -897.4068 -780.7437 13.9104 -2.3341 7.6886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:23,22,21,18,16,24,19,10,8,17,13,12,20,9,11,14,15,7,5,4,6,1,2,3/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:41O1O1O1NNNCCC3CC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8;s7;s9s10;s4;s5s11;s1s5s13;s9;s11;s12;s14;s6s17;s16;s18s21;s5;s19s20;s7;s8;s8;s10;s10;s13;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.603862 0.000000 8.371435 2.282810 0.000000 3.440927 7.022787 5.983352 0.000000 2.333276 6.415946 6.418801 3.214249 0.000000 7.810977 1.293836 1.292693 5.901422 5.707135 0.000000 3.891980 6.217259 5.196627 1.495929 2.895371 5.080861 0.000000 4.751307 6.976443 5.644762 1.484362 4.465739 5.805124 2.488374 0.000000 5.290481 6.471736 5.001450 2.500044 4.362238 5.232699 1.527194 2.862100 0.000000 5.821348 7.611724 5.916455 2.464819 5.570496 6.352520 3.003274 1.536465 2.555750 0.000000 4.269910 4.818431 4.185735 2.512885 2.479906 3.787623 1.542243 3.219355 2.566204 4.031007 0.000000 6.082096 7.126763 5.349865 2.851729 5.457937 5.838334 2.576248 2.533858 1.418997 1.521263 3.623826 0.000000 2.455007 7.142896 6.532830 1.486749 2.510029 6.191563 2.481149 2.455658 3.832463 3.788430 2.853689 4.317132 0.000000 3.641646 5.021145 5.018719 3.216876 1.427232 4.280450 2.561120 4.161344 3.856033 5.217732 1.433745 4.963544 2.876255 0.000000 1.262587 7.398377 7.115111 2.533628 1.418242 6.570572 2.861875 3.838198 4.352497 4.997119 3.053270 5.193449 1.533959 2.495265 0.000000 6.099582 6.486235 5.071064 3.799060 4.933869 5.316177 2.532144 4.270747 1.417960 3.852115 3.183261 2.451325 5.003234 4.357657 5.213879 0.000000 5.643135 3.649793 2.777511 3.512902 3.753389 2.491610 2.589748 3.705104 2.958688 4.313810 1.408793 3.783498 3.993255 2.444707 4.402465 3.356939 0.000000 7.421458 7.720936 5.724832 4.263947 6.756581 6.438743 3.863828 3.841281 2.444974 2.550350 4.803405 1.418754 5.734753 6.189642 6.565727 2.806018 4.715552 0.000000 4.717128 4.174186 4.796811 4.537151 2.462494 3.769739 3.874085 5.282913 5.004297 6.372883 2.475818 6.090965 4.075570 1.422110 3.674361 5.332907 2.826011 7.230372 0.000000 6.357662 2.377517 2.378360 4.721333 4.229496 1.478043 3.877064 4.898617 4.348522 5.635526 2.442222 5.167848 4.887811 2.802590 5.129425 4.567001 1.410851 6.019690 2.419620 0.000000 7.434253 7.142593 5.476707 4.949645 6.342788 5.978995 3.841849 5.156246 2.461500 4.366189 4.487497 2.845374 6.266719 5.719515 6.581670 1.409097 4.390454 2.441857 6.608782 5.520899 0.000000 8.017684 7.735195 5.790332 5.136575 7.139437 6.509799 4.364661 4.982061 2.838197 3.854068 5.162629 2.464881 6.574724 6.515138 7.165631 2.439969 4.979110 1.409694 7.462091 6.181900 1.415411 0.000000 2.763437 7.091212 7.432052 4.623246 1.481955 6.575105 4.200292 5.931337 5.571621 6.987875 3.742369 6.771625 3.861320 2.515572 2.479552 5.897993 4.900941 8.007115 2.970542 5.130055 7.285180 8.237776 0.000000 5.994060 2.772033 3.650206 5.165467 3.751055 2.490830 4.400860 5.601661 5.216045 6.560204 2.860180 6.188197 4.952028 2.454810 4.861900 5.433423 2.466723 7.170693 1.402990 1.412237 6.536573 7.331398 4.345906 0.000000 3.378363 6.859260 6.037126 2.090691 2.567501 5.804042 1.109000 3.385544 2.139108 3.832496 2.139888 3.318113 2.757947 2.673045 2.570480 2.723112 3.363810 4.489042 4.036707 4.512352 4.076115 4.799672 3.626881 4.798797 0.000000 4.812687 7.749679 6.514975 2.104522 4.942925 6.639374 3.420249 1.105218 3.914453 2.177155 4.109865 3.477658 2.574535 4.830917 4.075733 5.331407 4.655036 4.698360 5.918209 5.736683 6.195746 5.930956 6.374318 6.319825 4.180932 0.000000 5.253282 6.031591 4.726279 2.167130 4.535723 4.889694 2.762748 1.118495 3.137699 2.194375 2.946090 2.916880 2.836129 3.920399 4.182291 4.432726 3.071475 4.124455 4.811381 4.113184 5.307845 5.179680 6.014157 4.902909 3.804301 1.789964 0.000000 5.796466 8.664062 7.005002 2.783659 5.959379 7.408121 3.524016 2.159811 3.136392 1.107550 4.776638 2.153257 4.042242 5.848601 5.182351 4.366724 5.261395 2.967270 7.106324 6.609518 4.822595 4.251944 7.314379 7.443759 4.116849 2.415509 3.086578 0.000000 6.795764 7.730408 5.883292 3.423672 6.471079 6.485167 3.950681 2.178500 3.389089 1.106794 4.757315 2.169693 4.617594 5.984243 5.933958 4.570334 4.767422 2.735228 7.014240 5.988618 4.867893 4.114056 7.920258 7.027360 4.863763 2.577525 2.462228 1.781153 0.000000 3.185180 6.415947 5.974436 2.167610 2.686865 5.552435 2.943189 2.652674 4.261567 4.146259 2.765750 4.714750 1.119541 2.671284 2.156999 5.413520 3.649361 6.114562 3.581311 4.312809 6.667315 6.965461 4.043485 4.317974 3.439861 2.747287 2.586465 4.613923 4.788350 0.000000 2.530728 8.134994 7.480992 2.113241 3.382704 7.190282 3.395182 2.783829 4.602265 4.057226 3.942420 4.860140 1.102490 3.938111 2.126531 5.844040 5.035553 6.248240 5.081860 5.930349 7.038088 7.210763 4.569962 5.980334 3.596107 2.462081 3.354794 4.072051 4.829933 1.799745 0.000000 5.871536 6.281105 5.215966 4.150813 4.501938 5.229570 2.710846 4.884623 2.175892 4.729186 3.054953 3.441902 5.120014 3.960785 5.021414 1.097200 3.352175 3.903213 4.833808 4.369569 2.172651 3.434275 5.251275 5.020418 2.589868 5.929604 4.993277 5.230044 5.513133 5.512903 6.041007 0.000000 6.345101 3.968717 2.432090 3.714087 4.653899 2.686406 2.822169 3.596934 2.620114 3.843100 2.180527 3.163525 4.515293 3.446744 5.126599 2.981132 1.093538 3.880970 3.918388 2.165958 3.746852 4.139707 5.856691 3.444671 3.720310 4.618002 2.959665 4.859699 4.145432 4.264097 5.477546 3.276121 0.000000 8.143323 8.409748 6.308294 4.889112 7.631108 7.132542 4.745892 4.200911 3.435469 2.740382 5.691290 2.173427 6.340790 7.079494 7.320092 3.903142 5.548377 1.097128 8.114626 6.819456 3.436378 2.174282 8.934848 8.014347 5.422002 4.882655 4.497901 3.009554 2.550002 6.692480 6.722700 5.000333 4.662707 0.000000 4.770215 4.831505 5.765876 5.291991 2.686053 4.650375 4.741271 6.133289 5.967931 7.304435 3.465138 7.083190 4.591854 2.182724 3.931271 6.275400 3.919874 8.256505 1.093898 3.413563 7.577967 8.481115 2.685145 2.162837 4.741682 6.662725 5.717297 7.971269 7.979061 4.105668 5.495681 5.689191 5.012271 9.147128 0.000000 8.156873 7.443030 5.902634 5.922824 6.963628 6.378763 4.708196 6.216830 3.451854 5.461380 5.206757 3.940614 7.174848 6.330723 7.338619 2.176281 5.047391 3.437385 7.103438 6.018146 1.095257 2.183720 7.750783 6.978462 4.800055 7.266776 6.328191 5.893955 5.944383 7.567966 7.985720 2.502741 4.460487 4.345272 8.028344 0.000000 9.089387 8.428867 6.410118 6.200816 8.223500 7.242255 5.460163 5.959145 3.933705 4.726451 6.221390 3.454765 7.650862 7.576746 8.256427 3.435429 5.939596 2.176925 8.474881 7.068464 2.182882 1.095532 9.296060 8.264297 5.872780 6.862956 6.135876 5.053410 4.825168 8.032238 8.256813 4.342763 5.039131 2.505027 9.500871 2.520060 0.000000 2.314631 8.139651 8.340254 4.820617 2.097239 7.558250 4.539812 6.226580 5.881395 7.212327 4.430095 7.039340 4.060618 3.381426 2.535696 6.223260 5.705243 8.268457 4.036660 6.097039 7.586890 8.515247 1.100806 5.407709 3.782981 6.586127 6.492139 7.376343 8.210917 4.482739 4.576960 5.603706 6.580764 9.176500 3.776191 8.053474 9.565488 0.000000 3.722732 6.773141 7.202912 5.129501 2.125618 6.318619 4.392338 6.421676 5.588820 7.341664 3.811505 6.902386 4.616771 2.680692 3.337586 5.651614 4.815491 8.025455 2.912799 4.940784 6.983086 8.070558 1.101584 4.143030 3.772707 7.008604 6.439680 7.733839 8.268447 4.775156 5.438899 4.848385 5.757871 9.019920 2.661211 7.308744 9.087039 1.806532 0.000000 3.231608 7.171972 7.783090 5.301400 2.151635 6.813057 5.029637 6.500305 6.455293 7.694393 4.381219 7.599697 4.314342 3.001640 3.030771 6.850413 5.415192 8.875779 3.048633 5.417218 8.244073 9.166342 1.106182 4.417148 4.594967 6.839667 6.478996 8.059170 8.565581 4.278856 4.934961 6.222778 6.441692 9.771192 2.409263 8.723982 10.232705 1.783891 1.803508 0.000000 6.876895 2.428449 3.973616 6.231511 4.646472 2.690471 5.493338 6.611451 6.269265 7.582331 3.952594 7.216508 5.936486 3.456613 5.799228 6.410967 3.447230 8.144087 2.187085 2.170764 7.445471 8.254252 5.031236 1.092853 5.868678 7.286634 5.846387 8.492021 7.985742 5.224490 6.927932 5.956159 4.329662 8.968569 2.519846 7.809581 9.141294 6.125817 4.763641 4.923552 0.000000 0.2553509 0.2415995 0.1508167 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= 267 267 268 268 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 14144 LenP2D= 45305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.60D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1084.07301992694 -1084.10758921637 -0.034569289433 -1081.57381176584 2.533777450530 -1084.34535912554 -2.771547359693 -1084.46924674623 -0.123887620690 -1084.53878926385 -0.069542517627 -1084.55197032370 -0.013181059842 -1084.55437462703 -0.002404303335 -1084.55534965929 -0.000975032254 -1084.55558757932 -0.000237920036 -1084.55570211662 -0.000114537294 -1084.55577453357 -0.000072416952 -1084.55579623026 -0.000021696695 -1084.55580128437 -0.000005054104 -1084.55575487039 0.000046413978 -1084.55575556878 -0.000000698386 -1084.55575525581 0.000000312962 -1084.55575576878 -0.000000512967 -1084.55575579449 -0.000000025710 -1084.55575579913 -0.000000004636 -1084.55575580050 -0.000000001376 -1084.55575580053 -0.000000000029 -1084.55575580064 -0.000000000110 -1084.55575580 23 1.080426270777e+03 -6.666268002648e+03 2.432193931756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17978397e-01 7.74832426e-01 -1.95719604e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006929658 0.073358481 -0.012919156 0.078551575 -0.056855954 -0.006027680 -0.090265177 -0.026745553 0.025428326 0.003213720 -0.006833371 0.012421777 -0.001201753 -0.004982088 -0.008001996 0.009791853 0.067750329 -0.015567007 -0.001789725 0.014591682 -0.010550686 -0.005262016 0.008526881 -0.003105072 0.003901042 0.006332012 -0.000540269 -0.002963417 0.007829015 0.011003917 -0.000841277 0.006403559 -0.001816304 -0.000591404 0.000763808 0.005588619 -0.011976737 0.012084662 0.007235673 0.003458986 0.010540025 0.003627006 0.000303057 -0.061401647 0.007966995 0.003331657 0.000334218 -0.003293418 -0.007062628 -0.013838863 0.006370253 -0.002859394 -0.000691872 0.001333737 0.003069266 0.005373437 -0.002598677 0.000783974 0.012147574 -0.001875940 -0.000403012 -0.004958987 -0.009609264 -0.010182075 -0.005683652 -0.002076065 -0.001335983 0.007262037 -0.001103392 0.007953951 -0.014308739 0.000045979 0.001544288 -0.009090607 0.010106933 0.001411362 -0.001030117 -0.004351251 0.002766862 -0.002123120 -0.000262020 0.004084711 -0.001936142 0.001742656 -0.000033455 -0.001060205 -0.001180267 0.000118065 -0.004764621 -0.001995349 0.005014510 -0.007536270 -0.006548807 0.003914099 0.000297265 -0.002793676 0.004399213 0.000998825 -0.002543340 -0.003314063 0.000362352 0.004232633 0.001784373 0.001208016 -0.000072700 -0.000484994 -0.002194769 -0.004167432 -0.003748531 -0.002374962 -0.001009218 -0.001279826 -0.005262716 0.005116547 -0.000868793 -0.003062917 0.001156714 0.002386288 -0.000017655 0.000213701 -0.002248250 0.000590647 0.000417522 0.090265177 0.017236972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.57716725414 -1084.57717362669 -0.000006372555 -1084.57717351144 0.000000115255 -1084.57717365421 -0.000000142779 -1084.57717365657 -0.000000002354 -1084.57717365871 -0.000000002138 -1084.57717365955 -0.000000000846 -1084.57717365959 -0.000000000042 -1084.57717365959 0.000000000002 -1084.57717366 9 1.079423137480e+03 -6.625015487819e+03 2.412168046956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799014 -18.798783 -18.760781 -14.210116 -14.070441 -14.014581 -10.025156 -9.988236 -9.979031 -9.959530 -9.949066 -9.947714 -9.947647 -9.946761 -9.944386 -9.942063 -9.935893 -9.924589 -9.923673 -9.913213 -9.912717 -9.912108 -9.910623 -9.910134 -1.107615 -0.976069 -0.952118 -0.898210 -0.868818 -0.820803 -0.789073 -0.750985 -0.733862 -0.724952 -0.701123 -0.686362 -0.668727 -0.662293 -0.639905 -0.609617 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22.556844 22.563092 22.574561 22.576971 22.604618 22.652054 22.665083 22.677113 22.695429 22.710765 22.731090 22.765661 22.788811 31.348658 31.516060 31.566770 41.450459 41.536537 41.560070 29.116801 29.116897 29.117158 22.046771 22.045339 22.047827 15.956723 15.954984 15.953726 15.956425 15.953303 15.957076 15.956045 15.953838 15.953777 15.952380 15.957589 15.953278 15.954282 15.954090 15.955525 15.955933 15.954422 15.955950 2.492457 2.415540 2.816952 2.023825 1.733773 1.644753 1.508594 1.782944 1.625710 1.510830 1.577860 1.625349 1.614428 1.875627 1.667619 1.632326 1.546619 1.604594 1.801442 1.414143 1.405994 1.741786 1.775464 1.684075 1.306841 1.677883 1.372010 1.295759 1.687013 1.166710 1.951174 1.290272 1.279953 1.463462 1.400622 1.306255 1.266925 1.594149 1.263816 1.372822 1.365899 1.366993 1.392941 1.447025 1.432187 1.273533 1.506173 1.504665 1.071407 1.438812 1.511047 1.502893 1.957966 1.709148 2.372843 2.471075 2.125929 1.277733 1.218020 2.098799 1.767972 2.437938 1.538635 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2.227444 2.397038 2.464653 2.523660 2.339084 2.449052 2.623162 2.831864 2.849252 2.850582 2.581971 2.617428 2.689027 2.786544 2.819828 2.829045 2.887296 2.857064 2.864801 2.901404 2.926454 3.006344 2.790427 2.938834 2.670730 2.714581 3.009319 2.720752 2.814327 2.734747 2.889601 2.764353 2.750868 2.708478 2.958990 2.638775 2.678878 2.708361 3.178558 2.769236 3.000947 3.246979 3.234145 3.332684 3.037921 3.117995 4.005043 3.332343 4.676642 4.715513 4.625726 5.353124 57.409088 57.406610 57.407796 57.396006 57.413482 57.410847 57.402851 57.402534 57.402578 57.392110 57.395007 57.407005 57.401606 57.399827 57.395739 57.393639 57.386164 57.385435 80.066695 80.072138 80.070223 105.851678 105.844268 105.838124 1.079423137480D+03 PT6192.500S 2017-11-15T11:48:55.000+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 41 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.188824 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13253 0.85916 0.97591 0.86139 1.12327 1.05509 1.19358 0.39587 0.22749 0.40230 1.13276 0.85883 0.99081 0.92880 1.02695 1.18977 1.06967 0.27260 0.36082 0.38122 1.13276 0.85882 0.99141 0.92909 0.93575 1.31300 1.03703 0.22102 0.42522 0.36280 1.15944 0.83072 0.83226 0.78701 0.99855 1.07615 0.92241 0.16816 0.22624 0.04839 1.15920 0.83099 0.81813 0.74296 1.06713 0.95510 1.05488 0.27296 0.06145 0.24990 1.15966 0.83046 0.89348 0.65101 0.94287 1.00174 0.96432 0.06164 0.17958 0.30145 1.17431 0.81383 0.72077 0.71311 0.88244 0.86987 0.86270 0.06739 0.14044 0.12815 1.17432 0.81415 0.72935 0.64975 0.87411 0.92047 0.84030 0.08052 0.22508 0.11592 1.17434 0.81377 0.74736 0.44441 0.87700 0.81865 0.90343 -0.09781 0.13818 -0.07276 1.17423 0.81414 0.72223 0.66103 0.87894 0.92416 0.88472 0.12680 0.20275 0.15553 1.17437 0.81378 0.75063 0.40522 0.89513 0.90839 0.78452 -0.15736 -0.16225 0.19436 1.17438 0.81382 0.75221 0.43800 0.89812 0.80490 0.88038 -0.11421 0.12027 -0.01462 1.17429 0.81412 0.73205 0.65998 0.82432 0.94346 0.88937 0.09559 0.18570 0.15641 1.17439 0.81386 0.76040 0.39179 0.94806 0.82160 0.79853 -0.12567 -0.02842 0.20564 1.17457 0.81393 0.79058 0.28005 0.79646 0.84395 0.82613 0.12720 0.05719 0.17137 1.17437 0.81400 0.75097 0.54388 0.91080 0.80869 0.89956 0.13956 0.18536 0.14771 1.17435 0.81384 0.75135 0.61947 0.95788 0.91843 0.74760 0.16981 0.16412 0.20687 1.17438 0.81401 0.75060 0.56257 0.90142 0.80894 0.90593 0.15177 0.18739 0.12871 1.17433 0.81401 0.74817 0.56887 0.92857 0.91582 0.78624 0.12719 0.01656 0.23525 1.17436 0.81392 0.76376 0.38249 0.95529 0.78006 0.84688 -0.25094 -0.06228 0.21062 1.17440 0.81414 0.75359 0.53654 0.88963 0.80756 0.91103 0.01251 0.20411 0.14939 1.17442 0.81413 0.75480 0.54171 0.90906 0.80524 0.88985 0.12984 0.20386 0.01994 1.17424 0.81436 0.73421 0.71441 0.86428 0.97324 0.85502 0.14220 0.21695 0.15260 1.17437 0.81399 0.75269 0.59907 0.93272 0.93277 0.75064 0.11129 0.15075 0.19896 0.51341 0.20508 0.51612 0.25334 0.51225 0.27172 0.50943 0.24801 0.51130 0.27124 0.50799 0.27777 0.51122 0.22156 0.51651 0.24121 0.50430 0.17847 0.51598 0.24811 0.51391 0.23223 0.51576 0.25298 0.51573 0.25446 0.50271 0.21293 0.51088 0.25180 0.51018 0.25525 0.50610 0.20304 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 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.226582 -0.212234 -0.206902 -0.049327 -0.212680 0.013779 -0.373005 -0.423955 0.253429 -0.544527 0.393211 0.246736 -0.475284 0.239829 0.118548 -0.374903 -0.523721 -0.385729 -0.315012 0.385832 -0.252900 -0.242849 -0.641519 -0.417259 0.281512 0.230533 0.216028 0.242560 0.217459 0.214242 0.267220 0.242281 0.317231 0.235905 0.253868 0.231256 0.229812 0.284361 0.237327 0.234570 0.290858 0.00000 2.05743665e-01 8.28841795e-01 -2.69953389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5229 2.1067 -0.6862 2.2765 -121.6511 -184.4286 -128.4816 7.7933 -7.4030 8.6119 23.2027 -39.5748 16.3721 7.7933 -7.4030 8.6119 5.0765 15.1944 -8.8652 -57.5530 -3.4291 -12.4496 -7.9750 8.5410 -22.2880 -15.1651 -4243.8762 -5078.4563 -1080.3316 112.1939 -75.3455 -22.1136 142.5424 18.3784 29.9243 -1553.8350 -922.2740 -801.7339 31.5281 -22.8535 20.6297 0 -1084.5771737 4.422E-9 1.803E-5 17.2506249,-29.4229022,12.1722773,5.7941408,-5.5039776,6.4027153 C01 [X(C18H17N3O3)] 0.2057437 0.8288418 -0.2699534 @ 0.000002238 0.000038540 -0.000009908 0.000033833 -0.000019100 -0.000004913 -0.000033636 -0.000010878 0.000004548 -0.000019060 0.000042731 -0.000017918 0.000016388 -0.000025245 -0.000008238 0.000009843 0.000004232 -0.000003882 -0.000009731 -0.000035565 -0.000006686 0.000005765 -0.000030187 0.000013988 0.000016712 -0.000003321 -0.000000263 -0.000008340 0.000002264 0.000008631 -0.000009401 -0.000006982 -0.000003149 -0.000006680 -0.000005549 -0.000002120 0.000031279 -0.000019070 0.000009206 0.000017913 0.000011339 -0.000010745 -0.000030495 -0.000046253 0.000020068 -0.000013285 0.000003065 0.000006567 -0.000005223 -0.000051064 0.000012110 0.000013299 -0.000005318 -0.000004489 -0.000024275 0.000015319 -0.000002543 0.000013545 0.000115381 -0.000032162 -0.000001278 0.000000189 0.000005839 0.000008065 -0.000000198 0.000001223 -0.000004935 0.000018827 -0.000004130 0.000008224 -0.000051469 0.000009661 -0.000002536 0.000021288 -0.000005349 0.000001990 0.000003555 0.000003715 -0.000003032 0.000002512 0.000001115 0.000002706 -0.000000368 -0.000004559 0.000002979 -0.000005054 -0.000006790 -0.000000823 0.000006538 0.000009144 -0.000011183 0.000000458 0.000002095 -0.000003853 0.000001433 0.000003799 0.000004892 0.000006957 0.000003606 0.000003233 -0.000004611 -0.000000523 -0.000000697 0.000010624 -0.000000478 0.000001666 0.000003645 0.000006121 0.000004962 0.000001053 0.000005123 -0.000006131 0.000003111 -0.000002163 0.000001523 0.000001419 0.000004552 -0.000001873 0.000001426 0.000002376 -0.000004587 0.000004326 -0.000002481 306.2108999999998 AuxInfo=1/0/N:23,22,21,18,16,24,19,10,8,17,13,12,20,9,11,14,15,7,5,4,6,1,2,3/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:41O1O1O1NNNCCC3CC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8;s7;s9s10;s4;s5s11;s1s5s13;s9;s11;s12;s14;s6s17;s16;s18s21;s5;s19s20;s7;s8;s8;s10;s10;s13;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000205915 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:23,22,21,18,16,24,19,10,8,17,13,12,20,9,11,14,15,7,5,4,6,1,2,3/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:41O1O1O1NNNCCC3CC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8;s7;s9s10;s4;s5s11;s1s5s13;s9;s11;s12;s14;s6s17;s16;s18s21;s5;s19s20;s7;s8;s8;s10;s10;s13;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32172.inp" -scrdir="/scratch/" chk=000205915-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205915 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000312 0.000071 0.047264 0.012639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.032003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2048.8471306282 274 644 274 85 85 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 41 41 41 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 0 306.2108999999998 AuxInfo=1/0/N:23,22,21,18,16,24,19,10,8,17,13,12,20,9,11,14,15,7,5,4,6,1,2,3/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:41O1O1O1NNNCCC3CC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8;s7;s9s10;s4;s5s11;s1s5s13;s9;s11;s12;s14;s6s17;s16;s18s21;s5;s19s20;s7;s8;s8;s10;s10;s13;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.603862 0.000000 8.371435 2.282810 0.000000 3.440928 7.022787 5.983351 0.000000 2.333276 6.415946 6.418801 3.214250 0.000000 7.810977 1.293835 1.292693 5.901422 5.707135 0.000000 3.891980 6.217260 5.196627 1.495929 2.895371 5.080862 0.000000 4.751307 6.976443 5.644762 1.484361 4.465739 5.805124 2.488374 0.000000 5.290481 6.471735 5.001449 2.500043 4.362239 5.232699 1.527193 2.862100 0.000000 5.821348 7.611724 5.916455 2.464819 5.570497 6.352520 3.003274 1.536465 2.555750 0.000000 4.269910 4.818431 4.185734 2.512885 2.479907 3.787624 1.542243 3.219355 2.566204 4.031007 0.000000 6.082096 7.126763 5.349866 2.851729 5.457938 5.838334 2.576248 2.533859 1.418997 1.521263 3.623826 0.000000 2.455007 7.142896 6.532829 1.486749 2.510029 6.191563 2.481150 2.455658 3.832463 3.788430 2.853689 4.317133 0.000000 3.641647 5.021145 5.018718 3.216876 1.427233 4.280450 2.561120 4.161345 3.856033 5.217732 1.433744 4.963544 2.876255 0.000000 1.262587 7.398377 7.115110 2.533627 1.418242 6.570573 2.861875 3.838198 4.352497 4.997119 3.053269 5.193448 1.533958 2.495265 0.000000 6.099582 6.486235 5.071063 3.799059 4.933870 5.316177 2.532143 4.270747 1.417960 3.852115 3.183261 2.451325 5.003234 4.357657 5.213879 0.000000 5.643136 3.649793 2.777510 3.512902 3.753390 2.491610 2.589748 3.705104 2.958688 4.313810 1.408794 3.783498 3.993255 2.444708 4.402466 3.356939 0.000000 7.421459 7.720936 5.724833 4.263947 6.756581 6.438744 3.863829 3.841282 2.444974 2.550351 4.803406 1.418755 5.734754 6.189643 6.565727 2.806018 4.715553 0.000000 4.717128 4.174186 4.796811 4.537150 2.462494 3.769740 3.874086 5.282913 5.004297 6.372883 2.475818 6.090965 4.075570 1.422110 3.674361 5.332907 2.826011 7.230373 0.000000 6.357662 2.377517 2.378361 4.721333 4.229496 1.478044 3.877065 4.898617 4.348522 5.635527 2.442222 5.167848 4.887810 2.802590 5.129424 4.567001 1.410851 6.019691 2.419620 0.000000 7.434253 7.142592 5.476706 4.949644 6.342788 5.978995 3.841848 5.156245 2.461500 4.366189 4.487497 2.845373 6.266719 5.719515 6.581670 1.409096 4.390454 2.441857 6.608782 5.520899 0.000000 8.017685 7.735195 5.790333 5.136575 7.139438 6.509800 4.364661 4.982061 2.838197 3.854069 5.162630 2.464881 6.574724 6.515139 7.165631 2.439969 4.979110 1.409694 7.462092 6.181901 1.415411 0.000000 2.763437 7.091212 7.432052 4.623246 1.481954 6.575105 4.200292 5.931336 5.571621 6.987875 3.742368 6.771625 3.861320 2.515571 2.479552 5.897993 4.900942 8.007115 2.970541 5.130054 7.285180 8.237776 0.000000 5.994061 2.772033 3.650205 5.165467 3.751055 2.490829 4.400861 5.601661 5.216044 6.560204 2.860180 6.188197 4.952027 2.454810 4.861900 5.433423 2.466723 7.170693 1.402991 1.412236 6.536572 7.331398 4.345906 0.000000 3.378363 6.859260 6.037126 2.090691 2.567501 5.804043 1.109000 3.385544 2.139109 3.832497 2.139889 3.318113 2.757947 2.673045 2.570480 2.723112 3.363811 4.489043 4.036707 4.512353 4.076115 4.799672 3.626881 4.798798 0.000000 4.812686 7.749680 6.514975 2.104522 4.942925 6.639374 3.420249 1.105218 3.914453 2.177155 4.109865 3.477658 2.574535 4.830917 4.075732 5.331407 4.655036 4.698360 5.918209 5.736683 6.195745 5.930956 6.374317 6.319825 4.180932 0.000000 5.253282 6.031591 4.726278 2.167129 4.535722 4.889694 2.762748 1.118496 3.137699 2.194375 2.946089 2.916880 2.836129 3.920399 4.182291 4.432726 3.071474 4.124455 4.811381 4.113183 5.307844 5.179680 6.014157 4.902908 3.804301 1.789965 0.000000 5.796466 8.664062 7.005002 2.783659 5.959379 7.408121 3.524016 2.159811 3.136392 1.107550 4.776638 2.153256 4.042242 5.848601 5.182351 4.366724 5.261395 2.967270 7.106324 6.609518 4.822595 4.251944 7.314379 7.443759 4.116850 2.415509 3.086578 0.000000 6.795764 7.730409 5.883292 3.423672 6.471079 6.485167 3.950681 2.178500 3.389089 1.106793 4.757315 2.169693 4.617594 5.984243 5.933958 4.570334 4.767422 2.735228 7.014240 5.988618 4.867892 4.114056 7.920258 7.027360 4.863764 2.577525 2.462228 1.781153 0.000000 3.185180 6.415947 5.974436 2.167610 2.686864 5.552436 2.943190 2.652674 4.261567 4.146259 2.765750 4.714751 1.119540 2.671284 2.156999 5.413520 3.649362 6.114563 3.581311 4.312809 6.667315 6.965461 4.043485 4.317974 3.439862 2.747287 2.586466 4.613923 4.788350 0.000000 2.530728 8.134994 7.480993 2.113241 3.382704 7.190283 3.395182 2.783828 4.602265 4.057226 3.942420 4.860140 1.102491 3.938111 2.126531 5.844040 5.035554 6.248241 5.081861 5.930349 7.038087 7.210763 4.569962 5.980335 3.596107 2.462080 3.354794 4.072050 4.829933 1.799745 0.000000 5.871536 6.281105 5.215966 4.150812 4.501938 5.229571 2.710846 4.884623 2.175892 4.729187 3.054953 3.441902 5.120014 3.960785 5.021414 1.097200 3.352176 3.903213 4.833808 4.369569 2.172651 3.434275 5.251275 5.020418 2.589868 5.929604 4.993277 5.230044 5.513133 5.512903 6.041007 0.000000 6.345101 3.968718 2.432090 3.714086 4.653899 2.686407 2.822169 3.596933 2.620113 3.843099 2.180527 3.163526 4.515293 3.446744 5.126599 2.981132 1.093537 3.880970 3.918388 2.165958 3.746851 4.139708 5.856690 3.444670 3.720311 4.618002 2.959664 4.859699 4.145432 4.264097 5.477545 3.276121 0.000000 8.143323 8.409748 6.308294 4.889112 7.631108 7.132542 4.745892 4.200911 3.435469 2.740382 5.691291 2.173427 6.340791 7.079494 7.320091 3.903141 5.548376 1.097128 8.114626 6.819456 3.436378 2.174282 8.934848 8.014347 5.422002 4.882655 4.497902 3.009554 2.550002 6.692481 6.722700 5.000332 4.662707 0.000000 4.770216 4.831504 5.765875 5.291991 2.686053 4.650374 4.741271 6.133288 5.967930 7.304435 3.465137 7.083190 4.591854 2.182723 3.931272 6.275399 3.919874 8.256505 1.093897 3.413562 7.577966 8.481115 2.685145 2.162837 4.741682 6.662725 5.717297 7.971268 7.979061 4.105669 5.495682 5.689191 5.012270 9.147127 0.000000 8.156873 7.443030 5.902633 5.922823 6.963629 6.378763 4.708196 6.216830 3.451854 5.461381 5.206757 3.940614 7.174848 6.330723 7.338619 2.176281 5.047391 3.437385 7.103439 6.018146 1.095258 2.183719 7.750783 6.978462 4.800055 7.266776 6.328190 5.893955 5.944383 7.567967 7.985720 2.502741 4.460487 4.345271 8.028344 0.000000 9.089387 8.428867 6.410118 6.200816 8.223501 7.242255 5.460163 5.959145 3.933705 4.726451 6.221390 3.454765 7.650862 7.576746 8.256426 3.435428 5.939595 2.176925 8.474881 7.068464 2.182882 1.095531 9.296059 8.264296 5.872780 6.862956 6.135876 5.053410 4.825168 8.032238 8.256813 4.342762 5.039131 2.505027 9.500870 2.520059 0.000000 2.314632 8.139651 8.340254 4.820617 2.097239 7.558251 4.539812 6.226580 5.881395 7.212327 4.430095 7.039341 4.060618 3.381426 2.535696 6.223260 5.705244 8.268457 4.036660 6.097038 7.586890 8.515247 1.100806 5.407709 3.782981 6.586127 6.492139 7.376343 8.210917 4.482739 4.576960 5.603707 6.580764 9.176500 3.776191 8.053474 9.565488 0.000000 3.722732 6.773140 7.202912 5.129501 2.125618 6.318619 4.392338 6.421676 5.588820 7.341664 3.811504 6.902385 4.616771 2.680691 3.337586 5.651614 4.815491 8.025455 2.912798 4.940784 6.983085 8.070558 1.101584 4.143031 3.772706 7.008603 6.439679 7.733838 8.268446 4.775155 5.438899 4.848385 5.757871 9.019920 2.661211 7.308744 9.087038 1.806532 0.000000 3.231608 7.171972 7.783090 5.301400 2.151635 6.813058 5.029637 6.500305 6.455293 7.694393 4.381218 7.599698 4.314341 3.001640 3.030772 6.850413 5.415192 8.875780 3.048633 5.417218 8.244073 9.166343 1.106182 4.417148 4.594966 6.839667 6.478996 8.059170 8.565581 4.278856 4.934961 6.222779 6.441692 9.771192 2.409264 8.723982 10.232705 1.783890 1.803509 0.000000 6.876895 2.428448 3.973615 6.231511 4.646473 2.690472 5.493339 6.611452 6.269264 7.582331 3.952594 7.216509 5.936486 3.456614 5.799229 6.410967 3.447230 8.144087 2.187086 2.170764 7.445470 8.254253 5.031236 1.092854 5.868679 7.286634 5.846386 8.492022 7.985743 5.224491 6.927932 5.956159 4.329662 8.968569 2.519846 7.809581 9.141294 6.125817 4.763642 4.923552 0.000000 C18H17N3O3 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 0 306.2108999999998 AuxInfo=1/0/N:23,22,21,18,16,24,19,10,8,17,13,12,20,9,11,14,15,7,5,4,6,1,2,3/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:41O1O1O1NNNCCC3CC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8;s7;s9s10;s4;s5s11;s1s5s13;s9;s11;s12;s14;s6s17;s16;s18s21;s5;s19s20;s7;s8;s8;s10;s10;s13;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2553509 0.2415995 0.1508167 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= 15931 NPrTT= 82365 LenC2= 14144 LenP2D= 45305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.60D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1084.07560992757 -1084.11664627333 -0.041036345754 -1081.62218022489 2.494466048436 -1084.32699747076 -2.704817245864 -1084.44864732727 -0.121649856512 -1084.30459565766 0.144051669612 -1084.55411245739 -0.249516799730 -1084.57117425592 -0.017061798536 -1084.57229784238 -0.001123586460 -1084.57688323476 -0.004585392374 -1084.57700892395 -0.000125689192 -1084.57702173220 -0.000012808250 -1084.57714905988 -0.000127327675 -1084.57705779354 0.000091266337 -1084.57716412541 -0.000106331876 -1084.57716450173 -0.000000376321 -1084.57715928176 0.000005219980 -1084.57716826911 -0.000008987360 -1084.57716867581 -0.000000406700 -1084.57716868106 -0.000000005248 -1084.57716868162 -0.000000000561 -1084.57716868171 -0.000000000090 -1084.57716868169 0.000000000023 -1084.57716868 23 1.079423123998e+03 -6.625015746428e+03 2.412168323120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 9.95D+02 1.88D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 8.44D+02 9.96D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.78D+00 1.16D-01. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.47D-03 4.28D-03. 97 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.45D-07 4.23D-05. 16 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.35D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 8.18D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 608 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.286 -18.234 272.136 13.361 7.138 167.044 531.103 -51.817 608.565 55.077 6.741 311.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8812.600S 2017-11-15T12:27:34.000+01:00 -18.79902 -18.79879 -18.76077 -14.21012 -14.07045 -14.01458 -10.02515 -9.98824 -9.97904 -9.95954 -9.94908 -9.94772 -9.94764 -9.94676 -9.94438 -9.94207 -9.93589 -9.92458 -9.92367 -9.91321 -9.91270 -9.91210 -9.91062 -9.91012 -1.10762 -0.97606 -0.95212 -0.89821 -0.86881 -0.82080 -0.78907 -0.75099 -0.73386 -0.72495 -0.70112 -0.68636 -0.66873 -0.66229 -0.63990 -0.60962 -0.58021 -0.57604 -0.56018 -0.55048 -0.52948 -0.50517 -0.48960 -0.48352 -0.47964 -0.46803 -0.46141 -0.45182 -0.44553 -0.43897 -0.43017 -0.42597 -0.41801 -0.40960 -0.40676 -0.40470 -0.39541 -0.39218 -0.37942 -0.37400 -0.36778 -0.36374 -0.35612 -0.35273 -0.34758 -0.34022 -0.33959 -0.33531 -0.31470 -0.30114 -0.29563 -0.28599 -0.27009 -0.26211 -0.25663 -0.23850 -0.23335 -0.22938 -0.22449 -0.22231 -0.18474 -0.13894 -0.07637 -0.06826 -0.04884 -0.04443 -0.03758 0.05163 0.05774 0.06351 0.06750 0.07964 0.08075 0.08672 0.09135 0.09545 0.10120 0.11337 0.11768 0.12031 0.12382 0.12570 0.13089 0.13971 0.14193 0.14354 0.15086 0.15279 0.15479 0.15809 0.16386 0.16812 0.17417 0.18076 0.19115 0.19324 0.19607 0.20499 0.20971 0.21321 0.21913 0.21953 0.22977 0.24443 0.24711 0.25408 0.26157 0.26328 0.27211 0.27946 0.28560 0.28879 0.29307 0.29835 0.30533 0.30958 0.31303 0.31800 0.32398 0.32764 0.33241 0.34126 0.34763 0.35332 0.35476 0.35882 0.36778 0.37276 0.37872 0.38300 0.38931 0.39204 0.39481 0.39855 0.41118 0.41429 0.41752 0.42143 0.43059 0.44194 0.44904 0.45550 0.46448 0.46872 0.47034 0.48381 0.49714 0.50342 0.50967 0.51489 0.52161 0.52790 0.53999 0.54794 0.55539 0.56884 0.57841 0.58212 0.58902 0.60556 0.62044 0.62604 0.64073 0.64445 0.65246 0.66855 0.67253 0.68801 0.69479 0.70752 0.71438 0.72778 0.73551 0.74296 0.75954 0.77209 0.79476 0.81777 0.82525 0.83362 0.85874 0.86438 0.87759 0.89449 0.90324 0.90705 0.91305 0.92482 0.93029 0.94996 0.95619 0.97533 0.98168 0.99077 1.01028 1.02358 1.03450 1.04981 1.07870 1.08105 1.08945 1.10429 1.11158 1.11335 1.12410 1.14281 1.15581 1.16794 1.18310 1.20038 1.21108 1.24154 1.25060 1.30877 1.31810 1.35517 1.38073 1.40056 1.45347 1.47174 1.50532 1.53643 1.56147 1.66109 1.68751 1.75772 22.27201 22.36998 22.45827 22.52708 22.53600 22.55684 22.56309 22.57456 22.57698 22.60462 22.65206 22.66508 22.67711 22.69543 22.71077 22.73109 22.76565 22.78882 31.34865 31.51605 31.56677 41.45045 41.53655 41.56006 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 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.226702 -0.212221 -0.206879 -0.049244 -0.212789 0.013776 -0.373127 -0.423968 0.253590 -0.544566 0.392881 0.246807 -0.475304 0.240013 0.118917 -0.375207 -0.523694 -0.385637 -0.314889 0.385655 -0.252870 -0.242835 -0.641466 -0.417225 0.281536 0.230533 0.216080 0.242536 0.217458 0.214244 0.267223 0.242326 0.317241 0.235877 0.253844 0.231235 0.229815 0.284339 0.237294 0.234558 0.290846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N C C C C C C C C C C C C C C C C C C -0.226702 -0.212221 -0.206879 -0.049244 -0.212789 0.013776 -0.091591 0.022644 0.253590 -0.084572 0.392881 0.246807 0.006163 0.240013 0.118917 -0.132882 -0.206453 -0.149760 -0.061045 0.385655 -0.021635 -0.013020 0.114725 -0.126379 0.00000 3.85175197e-01 -7.67552166e-01 2.55055231e-01 2.63286158e+02 -1.82339053e+01 2.72136282e+02 1.33614043e+01 7.13790018e+00 1.67044329e+02 -6.1685 -3.1151 0.0001 0.0003 0.0005 4.3126 40.5122 47.4705 50.7781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4912 47.4645 50.7689 62.4849 95.1158 95.7747 117.0716 130.6482 144.5050 179.6763 195.5079 224.0787 229.8962 253.5592 272.4962 303.5693 328.3563 334.1088 367.0781 378.1666 400.1657 430.9074 446.1193 451.6135 475.0153 494.6432 508.1913 524.7856 540.0997 562.3655 575.2890 622.0696 627.7025 655.1136 682.7262 701.5718 718.9606 734.2105 745.0763 754.4440 764.5555 792.4161 815.8452 843.7791 871.1018 881.8338 890.3496 914.4842 931.0357 952.2920 959.7115 968.4106 982.7498 989.4542 1003.0020 1036.9043 1050.4003 1055.7066 1086.4126 1096.1483 1113.1150 1124.1986 1131.2843 1134.8894 1138.6979 1163.9973 1175.8933 1200.3731 1203.8668 1210.6441 1215.6357 1226.6204 1253.7029 1257.0707 1275.2960 1276.6186 1309.7517 1320.5083 1324.9045 1343.2737 1356.3316 1360.1325 1384.2120 1385.8024 1398.4819 1421.1434 1429.1412 1441.7279 1445.1987 1464.0196 1465.3486 1475.7371 1480.6791 1491.2082 1497.9962 1581.5015 1593.8933 1595.7630 1615.7319 1616.3784 2853.5772 2872.3605 2970.2386 2982.9965 2988.3863 3035.0244 3040.1652 3066.4528 3082.9952 3115.3046 3120.3441 3126.3436 3141.3504 3159.3130 3162.9347 3170.6331 3186.7187 4.7582 6.6710 7.9788 7.8549 4.6135 3.6888 4.2400 1.1864 3.3015 4.4947 5.0434 2.9952 3.7719 5.2253 3.9106 4.9734 3.6669 4.1860 4.3050 5.1075 4.3597 3.4725 4.0684 3.2739 5.0348 5.7891 4.0890 4.3073 4.9057 4.8196 4.4312 5.3539 3.9765 5.4193 4.7764 6.7348 5.0705 4.5255 2.0337 3.2918 3.7837 2.9417 2.4880 1.5380 1.6887 3.0815 3.1130 2.9527 3.1124 1.4253 1.5758 2.4058 1.3440 1.3278 2.1060 2.5458 3.0737 2.2489 2.2820 2.4644 1.5279 1.8144 2.6155 2.9049 1.6682 1.9910 1.0646 1.2066 1.8130 6.6741 1.6972 1.8112 1.6243 1.5775 1.5228 1.8129 1.6703 2.2543 1.5156 1.5348 1.6224 9.3188 2.7690 2.1165 5.8638 1.5294 2.3671 2.2878 1.1458 1.1234 1.0856 2.2064 1.1782 2.5216 1.0695 8.3513 7.3734 7.2163 7.0174 7.1616 1.0708 1.0707 1.0824 1.0608 1.0380 1.0902 1.0992 1.0885 1.0958 1.0873 1.0890 1.1022 1.0928 1.0893 1.1004 1.0916 1.0959 0.0046 0.0089 0.0121 0.0181 0.0246 0.0199 0.0342 0.0119 0.0406 0.0855 0.1136 0.0886 0.1175 0.1979 0.1711 0.2700 0.2329 0.2753 0.3418 0.4303 0.4113 0.3799 0.4771 0.3934 0.6693 0.8345 0.6222 0.6989 0.8431 0.8980 0.8641 1.2207 0.9231 1.3703 1.3117 1.9531 1.5442 1.4373 0.6652 1.1039 1.3031 1.0883 0.9757 0.6452 0.7550 1.4118 1.4540 1.4549 1.5895 0.7615 0.8551 1.3293 0.7648 0.7659 1.2483 1.6127 1.9981 1.4767 1.5869 1.7446 1.1154 1.3510 1.9722 2.2044 1.2744 1.5893 0.8673 1.0243 1.5481 5.7633 1.4777 1.6056 1.5042 1.4687 1.4592 1.7408 1.6882 2.3160 1.5675 1.6317 1.7585 10.1572 3.1259 2.3949 6.7569 1.8199 2.8485 2.8018 1.4099 1.4186 1.3734 2.8311 1.5219 3.3037 1.4139 12.3067 11.0367 10.8268 10.7936 11.0242 5.1374 5.2045 5.6261 5.5613 5.4615 5.9166 5.9857 6.0307 6.1365 6.2171 6.2472 6.3472 6.3534 6.4060 6.4862 6.4653 6.5571 0.6334 1.8481 0.1970 3.6998 3.2925 0.8650 1.8874 0.8752 0.0225 0.6430 2.7281 0.5609 4.2873 3.0989 4.2232 1.7376 10.5057 0.4873 0.1814 4.6812 1.5409 3.5193 4.7116 3.7682 7.1379 0.3144 2.7958 16.6199 4.1200 3.6418 1.4806 2.7360 25.7814 0.6868 2.9954 13.6612 3.2629 51.9190 24.3514 9.4903 11.4121 17.1147 7.6382 31.5747 0.6719 9.3021 0.7370 19.7319 8.5819 2.6164 6.3071 29.0090 3.4019 0.1006 2.3549 4.9098 35.0822 5.2943 17.8146 29.0337 40.8351 39.5262 56.7657 11.9476 6.6552 13.4875 0.8233 10.0404 6.8282 500.9114 16.4296 6.4299 1.7511 37.9777 2.7407 43.6667 42.3019 62.6592 32.9757 1.5521 14.4371 118.5332 2.1826 6.9772 3.3524 12.3180 61.4093 2.3701 14.7393 39.5802 4.6198 46.6988 12.1986 16.8320 32.5030 8.4888 159.6081 247.9103 45.0733 19.3964 48.0666 75.8495 9.2638 24.9377 39.2500 36.4827 21.0167 13.9559 18.4829 12.2828 3.5073 1.1967 23.3898 6.5286 28.6480 3.1477 2.8029 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.00 -0.03 0.03 0.18 -0.02 0.03 0.12 0.00 -0.06 0.02 0.02 0.00 -0.04 -0.01 0.03 0.11 0.00 0.00 -0.02 -0.06 -0.18 0.02 0.00 0.03 -0.04 -0.05 -0.23 0.07 0.01 0.00 -0.05 -0.02 -0.08 0.01 -0.01 -0.04 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.01 0.03 0.18 -0.10 0.01 0.00 -0.02 -0.01 -0.04 -0.01 0.01 0.00 -0.03 0.00 0.01 0.02 0.04 0.22 -0.12 0.02 0.11 -0.08 0.04 0.02 -0.06 0.00 0.01 0.01 0.00 0.04 0.01 -0.06 -0.24 0.06 -0.12 -0.19 -0.07 0.02 -0.24 0.21 -0.11 -0.35 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