Gaussian 09 GINC-KIMIK2033 CBGUSER 000179810 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:10,19,6,12,5,18,17,15,14,13,7,9,8,16,11,4,3,2,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOO1O1CCCC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s8;s6;s1s3s8;;s2s12;s8;s9;s2s4s9;s14;s15s17;s12;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8955.inp" -scrdir="/scratch/" chk=000179810.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 000179810 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 12 12 13 13 14 14 15 15 17 17 18 19 19 19 7 11 13 16 11 16 6 7 20 21 10 22 23 24 25 9 11 14 15 16 26 27 28 13 19 29 30 31 32 17 33 18 34 18 35 36 37 38 39 1.4684 1.3718 1.4643 1.3752 1.207 1.2086 1.5326 1.523 1.1073 1.1172 1.5264 1.1182 1.1063 1.105 1.1038 1.4037 1.4962 1.4011 1.4025 1.4922 1.0958 1.0978 1.0951 1.5251 1.5231 1.1084 1.1206 1.1045 1.1038 1.3982 1.0923 1.3977 1.0932 1.3981 1.0907 1.0903 1.0971 1.0971 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 13 6 6 6 7 7 20 5 5 5 10 10 22 1 1 1 5 5 24 9 9 11 8 8 15 6 6 6 26 26 27 1 1 3 13 13 13 19 19 29 2 2 2 12 12 31 8 8 17 9 9 18 2 2 4 14 14 18 15 15 17 12 12 12 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 19 19 19 11 16 7 20 21 20 21 21 10 22 23 22 23 23 5 24 25 24 25 25 11 14 14 15 16 16 26 27 28 27 28 28 3 8 8 19 29 30 29 30 30 12 31 32 31 32 32 17 33 33 18 34 34 4 9 9 18 35 35 17 36 36 37 38 39 38 39 39 117.4309 117.9519 112.7873 110.2686 109.27 109.8859 109.1858 105.1536 111.5566 109.2013 110.3966 109.3396 109.9332 106.2648 109.1442 108.6858 101.0162 112.5054 114.2503 110.506 122.526 120.0201 117.4486 119.7438 121.1985 119.0485 111.7383 111.2601 111.2859 107.2364 107.5681 107.5316 122.9181 109.2849 127.7032 111.0949 109.752 109.5292 110.7524 110.1671 105.3874 107.6215 109.7095 101.7054 113.0031 113.3548 110.7556 119.9414 119.8632 120.194 120.0789 119.4792 120.4401 122.2153 108.8048 128.933 120.1334 119.7752 120.0913 120.0784 119.8379 120.0837 111.701 110.9229 111.9617 107.1354 107.6842 107.1867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 16 16 16 13 13 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 11 11 14 14 9 9 14 14 9 9 11 11 8 8 16 16 8 8 15 15 19 19 19 29 29 29 30 30 30 13 13 13 29 29 29 30 30 30 8 8 33 33 9 9 34 34 14 14 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 7 7 7 11 11 13 13 13 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 5 24 25 3 8 12 31 32 4 9 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 15 16 15 16 1 3 1 3 17 33 17 33 18 34 18 34 2 4 2 4 2 31 32 2 31 32 2 31 32 37 38 39 37 38 39 37 38 39 18 35 18 35 17 36 17 36 15 36 15 36 87.7012 -35.3324 -151.6009 8.0593 -175.2157 -94.7455 28.5751 145.8754 -4.9979 177.2847 177.7857 -61.2416 55.2398 54.5259 175.4985 -68.0201 -60.5811 60.3916 176.873 92.0849 -147.1899 -20.1392 -144.4429 -23.7177 103.3331 -29.596 91.1292 -141.8201 -61.403 58.4271 178.3266 177.705 -62.4648 57.4347 61.4082 -178.7617 -58.8622 179.9021 1.0179 0.7627 -178.1215 61.7693 -121.7058 -119.0704 57.4545 -0.4465 179.1134 -179.6288 -0.0689 -0.5655 178.9507 178.3427 -2.141 -143.061 39.4218 38.0472 -139.47 -173.729 64.9877 -62.0738 -50.9063 -172.1896 60.7489 64.3395 -56.9438 175.9947 -60.9094 179.6421 59.9547 176.8466 57.398 -62.2893 60.65 -58.7986 -178.486 -0.0698 179.8956 -179.6283 0.3372 0.0514 -179.9715 -179.4602 0.517 0.2679 -179.7092 -179.6975 0.3254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10791 LenP2D= 34394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00225 0.00270 0.00340 0.00424 0.00448 0.00527 0.00664 0.01180 0.01766 0.01845 0.01945 0.02088 0.02099 0.02100 0.02111 0.02118 0.02148 0.02931 0.03588 0.03648 0.03766 0.03885 0.04819 0.04864 0.04894 0.05162 0.05352 0.05491 0.05497 0.05519 0.05590 0.05611 0.05698 0.06075 0.07475 0.08128 0.08329 0.08583 0.11588 0.11762 0.12023 0.12263 0.12419 0.13711 0.13848 0.15862 0.15933 0.15977 0.15997 0.16001 0.16003 0.16007 0.16021 0.16055 0.16170 0.20361 0.21146 0.21975 0.22026 0.22390 0.22657 0.23147 0.24117 0.24590 0.25038 0.25180 0.25602 0.27326 0.28867 0.29370 0.29806 0.29928 0.30172 0.30476 0.31403 0.31752 0.31871 0.32259 0.32471 0.32779 0.32996 0.33167 0.33237 0.33245 0.33319 0.33399 0.33819 0.33972 0.34007 0.34050 0.34131 0.34265 0.34567 0.34692 0.34720 0.34775 0.35330 0.36635 0.37771 0.40769 0.42066 0.44943 0.45777 0.45865 0.47518 0.52123 0.56417 0.74147 0.97031 1.01008 RFO step: Lambda=-1.44077839D-08. 1 2 3 0.00223854 0.00000261 0.00000000 0.00000177 0.00000001 0.00000001 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 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 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 2.83662 2.63074 2.82271 2.64134 2.36818 2.37342 2.91808 2.89863 2.09780 2.08927 2.91544 2.09040 2.09740 2.08678 2.08493 2.69210 2.84763 2.67435 2.68153 2.82543 2.09161 2.09011 2.09074 2.90024 2.91971 2.09031 2.08873 2.08796 2.08475 2.66734 2.06857 2.66335 2.06529 2.67165 2.06962 2.06927 2.08987 2.08681 2.09063 2.02663 2.03792 1.98142 1.91558 1.91693 1.88164 1.89694 1.86762 1.96106 1.89305 1.91033 1.91347 1.91895 1.86428 1.92825 1.88801 1.80783 1.94693 1.95754 1.92933 2.16649 2.08411 2.03258 2.08491 2.10124 2.09382 1.94239 1.92468 1.94655 1.88213 1.87932 1.88639 2.16877 1.94056 2.16739 1.93917 1.90477 1.90399 1.92356 1.91789 1.87315 1.93093 1.89849 1.81630 1.94099 1.94765 1.92519 2.10665 2.07551 2.10101 2.10641 2.06804 2.10860 2.14888 1.94868 2.18495 2.09285 2.09081 2.09952 2.09063 2.09357 2.09887 1.94167 1.93142 1.94501 1.87979 1.88400 1.87930 1.60740 -0.52829 -2.57625 0.12570 -3.13366 -1.63942 0.49747 2.54968 -0.00970 -3.11373 -3.03030 -0.91218 1.11576 1.14597 -3.01910 -0.99116 -0.90268 1.21543 -3.03981 1.19348 -2.98893 -0.81382 -2.96378 -0.86301 1.31211 -0.94522 1.15555 -2.95252 -1.02613 1.06188 -3.12524 -3.13251 -1.04451 1.05156 1.10612 -3.08905 -0.99299 -3.09429 0.13344 0.04154 -3.01392 1.09671 -2.16254 -2.03927 0.98466 -0.03699 3.11162 3.09927 -0.03531 -0.01600 -3.14023 3.03982 -0.08440 -2.90766 0.27242 0.32051 -2.78259 -3.08151 1.08981 -1.06806 -0.95691 -3.06878 1.05654 1.08469 -1.02718 3.09814 -1.06319 3.13095 1.04032 3.10639 1.01735 -1.07328 1.04562 -1.04342 -3.13405 0.00633 -3.13476 3.14080 -0.00028 -0.01473 -3.13966 3.10909 -0.01584 0.01967 -3.13864 -3.12243 0.00244 -0.00002 -0.00005 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00038 -0.00038 -0.00039 0.00003 0.00001 0.00007 0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 2.83660 2.63070 2.82270 2.64139 2.36817 2.37342 2.91807 2.89864 2.09777 2.08929 2.91545 2.09041 2.09740 2.08677 2.08493 2.69209 2.84763 2.67437 2.68157 2.82542 2.09161 2.09011 2.09071 2.90028 2.91972 2.09030 2.08867 2.08798 2.08474 2.66731 2.06858 2.66333 2.06528 2.67166 2.06962 2.06927 2.08986 2.08681 2.09063 2.02666 2.03783 1.98141 1.91556 1.91688 1.88172 1.89688 1.86767 1.96100 1.89302 1.91041 1.91357 1.91896 1.86420 1.92815 1.88803 1.80788 1.94692 1.95760 1.92932 2.16656 2.08410 2.03252 2.08489 2.10130 2.09378 1.94231 1.92473 1.94661 1.88208 1.87933 1.88641 2.16876 1.94057 2.16739 1.93909 1.90475 1.90397 1.92357 1.91788 1.87326 1.93124 1.89847 1.81610 1.94094 1.94761 1.92519 2.10667 2.07549 2.10100 2.10643 2.06801 2.10861 2.14882 1.94868 2.18502 2.09285 2.09083 2.09951 2.09062 2.09359 2.09885 1.94165 1.93143 1.94500 1.87979 1.88400 1.87931 1.60774 -0.52789 -2.57587 0.12552 -3.13382 -1.63626 0.50075 2.55285 -0.00938 -3.11340 -3.03070 -0.91253 1.11534 1.14548 -3.01954 -0.99166 -0.90320 1.21497 -3.04035 1.19355 -2.98892 -0.81378 -2.96367 -0.86296 1.31218 -0.94503 1.15568 -2.95237 -1.02615 1.06177 -3.12525 -3.13252 -1.04460 1.05156 1.10615 -3.08911 -0.99295 -3.09444 0.13327 0.04152 -3.01396 1.09751 -2.16173 -2.03860 0.98535 -0.03701 3.11156 3.09938 -0.03524 -0.01596 -3.14021 3.03990 -0.08435 -2.90851 0.27159 0.31963 -2.78345 -3.08129 1.08987 -1.06793 -0.95674 -3.06876 1.05662 1.08498 -1.02704 3.09834 -1.06350 3.13064 1.04000 3.10615 1.01710 -1.07353 1.04524 -1.04381 -3.13444 0.00635 -3.13475 3.14087 -0.00024 -0.01476 -3.13966 3.10907 -0.01582 0.01967 -3.13867 -3.12241 0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.009267 0.002239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.918469e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 12 12 13 13 14 14 15 15 17 17 18 19 19 19 7 11 13 16 11 16 6 7 20 21 10 22 23 24 25 9 11 14 15 16 26 27 28 13 19 29 30 31 32 17 33 18 34 18 35 36 37 38 39 1.5011 1.3921 1.4937 1.3977 1.2532 1.256 1.5442 1.5339 1.1101 1.1056 1.5428 1.1062 1.1099 1.1043 1.1033 1.4246 1.5069 1.4152 1.419 1.4952 1.1068 1.106 1.1064 1.5347 1.545 1.1061 1.1053 1.1049 1.1032 1.4115 1.0946 1.4094 1.0929 1.4138 1.0952 1.095 1.1059 1.1043 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 6 6 6 7 7 20 5 5 5 10 10 22 1 1 1 5 5 24 9 9 11 8 8 15 6 6 6 26 26 27 1 1 3 13 13 13 19 19 29 2 2 2 12 12 31 8 8 17 9 9 18 2 2 4 14 14 18 15 15 17 12 12 12 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 19 19 19 11 16 7 20 21 20 21 21 10 22 23 22 23 23 5 24 25 24 25 25 11 14 14 15 16 16 26 27 28 27 28 28 3 8 8 19 29 30 29 30 30 12 31 32 31 32 32 17 33 33 18 34 34 4 9 9 18 35 35 17 36 36 37 38 39 38 39 39 116.1175 116.764 113.5271 109.7544 109.8319 107.8099 108.6865 107.0065 112.3607 108.4637 109.4541 109.6339 109.9478 106.8153 110.4808 108.1753 103.5813 111.5509 112.1591 110.5423 124.1305 119.4104 116.4583 119.4565 120.392 119.9671 111.2909 110.2763 111.5294 107.8382 107.6773 108.082 124.2612 111.1858 124.1825 111.106 109.1354 109.0903 110.212 109.887 107.3234 110.6344 108.7755 104.0665 111.2108 111.592 110.3053 120.7019 118.9178 120.379 120.6883 118.4901 120.814 123.122 111.6513 125.1882 119.9116 119.7948 120.2935 119.7844 119.9525 120.2562 111.2493 110.662 111.4409 107.7041 107.945 107.6762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 16 16 16 13 13 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 11 11 14 14 9 9 14 14 9 9 11 11 8 8 16 16 8 8 15 15 19 19 19 29 29 29 30 30 30 13 13 13 29 29 29 30 30 30 8 8 33 33 9 9 34 34 14 14 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 7 7 7 11 11 13 13 13 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 5 24 25 3 8 12 31 32 4 9 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 15 16 15 16 1 3 1 3 17 33 17 33 18 34 18 34 2 4 2 4 2 31 32 2 31 32 2 31 32 37 38 39 37 38 39 37 38 39 18 35 18 35 17 36 17 36 15 36 15 92.0972 -30.2689 -147.6084 7.2021 -179.5453 -93.9319 28.5029 146.0861 -0.5556 -178.4037 -173.6233 -52.2643 63.9282 65.6594 -172.9817 -56.7891 -51.7199 69.639 -174.1685 68.3815 -171.2533 -46.6283 -169.8119 -49.4467 75.1783 -54.1569 66.2083 -169.1666 -58.7928 60.8413 -179.0631 -179.4799 -59.8458 60.2498 63.3762 -176.9897 -56.8941 -177.2897 7.6457 2.3798 -172.6848 62.8366 -123.9045 -116.8418 56.4171 -2.1191 178.2827 177.5753 -2.0229 -0.9169 -179.9219 174.169 -4.836 -166.5966 15.6087 18.3641 -159.4307 -176.5574 62.4415 -61.1953 -54.827 -175.8281 60.5352 62.1483 -58.8528 177.5105 -60.9165 179.3901 59.6058 177.9832 58.2898 -61.4945 59.9097 -59.7837 -179.568 0.3624 -179.6085 179.9548 -0.0161 -0.8441 -179.8891 178.1377 -0.9073 1.1273 -179.8307 -178.902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:10,19,6,12,5,18,17,15,14,13,7,9,8,16,11,4,3,2,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOO1O1CCCC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s8;s6;s1s3s8;;s2s12;s8;s9;s2s4s9;s14;s15s17;s12;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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1.506899 2.590210 5.274079 0.000000 5.273345 2.490455 6.791965 3.484000 5.337924 4.258777 5.939316 5.632362 4.569814 4.128435 5.822195 0.000000 5.185221 1.493714 6.235506 2.771056 5.492213 4.785006 6.036639 4.980746 3.780245 4.678873 5.359103 1.534743 0.000000 3.427501 4.842522 3.049773 4.353237 5.722954 6.375935 4.733460 1.415206 2.452009 7.502605 2.484728 6.901458 6.218444 0.000000 4.387929 2.750283 4.807217 3.674104 6.338049 6.404350 5.857718 2.455861 1.419002 7.195751 3.869093 5.106956 4.229846 2.817833 0.000000 3.196520 1.397735 3.967118 1.255961 4.313319 4.226881 4.359562 2.533801 1.495154 4.775906 3.031523 3.311050 2.462762 3.822096 2.523603 0.000000 4.630192 5.025549 4.418337 5.140671 6.960714 7.444187 6.025503 2.456605 2.835937 8.515976 3.800702 7.263809 6.496652 1.411493 2.442269 4.326689 0.000000 5.017816 4.157761 5.145094 4.869097 7.221883 7.453845 6.500004 2.839080 2.457909 8.380696 4.342913 6.474782 5.637929 2.445665 1.409383 3.820240 1.413777 0.000000 6.539864 3.860771 7.987949 4.609450 6.116725 4.901703 6.980437 7.064936 6.026305 4.298206 7.123080 1.545045 2.539753 8.373613 6.567643 4.671824 8.765404 7.954124 0.000000 3.431247 6.411535 4.120544 4.383583 1.110106 2.185316 2.150992 5.513764 6.009015 2.860088 4.148413 6.255388 6.466692 6.612662 7.414722 5.390549 7.907583 8.255720 6.873706 0.000000 2.678363 4.934997 3.089870 2.727262 1.105596 2.182946 2.159127 4.222116 4.550576 2.749517 3.019518 5.204335 5.071403 5.456172 5.960611 3.834559 6.672829 6.886463 5.976079 1.781184 0.000000 2.713332 3.928575 4.578031 2.811835 2.165672 1.106193 2.748952 4.424914 4.258081 2.179615 3.768372 3.414416 3.944769 5.732007 5.462700 3.362682 6.672337 6.554894 4.316848 3.085477 2.564046 0.000000 3.582477 5.701551 5.389988 4.440140 2.181284 1.109897 2.856709 5.764455 5.866521 2.186419 4.808625 4.859222 5.610804 6.952190 7.102685 5.102827 8.019414 8.081412 5.438277 2.495745 3.095420 1.779293 0.000000 2.122909 6.266041 2.368943 4.348431 2.194679 3.530820 1.104274 4.002034 4.980935 4.754398 2.537999 6.915580 6.866105 4.738035 6.307809 5.001574 6.117239 6.789854 7.955774 2.440185 2.558343 3.802983 3.813655 0.000000 2.061139 6.016787 3.715519 4.532764 2.201523 2.765552 1.103297 4.411099 5.103119 4.254385 3.256932 6.209667 6.534955 5.246429 6.350517 5.003063 6.466341 6.941220 7.239554 2.617388 3.090744 2.936867 2.612045 1.814309 0.000000 5.089521 6.281531 6.134708 4.705758 2.826397 2.201212 4.290024 6.914620 6.869818 1.106831 5.886247 5.202090 5.721121 8.240365 8.163629 5.743754 9.339866 9.304928 5.227617 2.675954 3.068282 3.108617 2.566244 4.943284 4.580392 0.000000 4.508987 4.705170 5.445954 3.211230 2.826642 2.187734 4.218095 5.834337 5.542515 1.106037 5.070163 3.848248 4.074765 7.229875 6.763533 4.256365 8.196668 7.994529 4.014880 3.256572 2.558736 2.521046 3.104605 4.943290 4.762837 1.788409 0.000000 5.142925 5.330436 6.627642 4.389424 3.531333 2.203866 4.768265 6.762269 6.402450 1.106371 6.055736 3.732207 4.586778 8.134764 7.528868 5.155865 9.041976 8.772562 3.635388 3.858090 3.785589 2.542678 2.528203 5.676687 4.919959 1.786847 1.790805 0.000000 5.601616 2.690281 7.279008 4.164072 6.011173 4.905178 6.401001 5.825552 4.700637 4.989427 6.198214 1.106142 2.166095 6.973388 5.001657 3.697493 7.176760 6.293874 2.188981 6.968509 5.983193 3.955531 5.353526 7.407110 6.542416 6.072997 4.841546 4.531148 0.000000 4.424606 2.747723 6.105299 3.059368 4.338421 3.190876 4.949123 5.185288 4.347827 3.236183 5.144940 1.105310 2.164895 6.502415 5.133468 3.111881 7.047752 6.453092 2.184196 5.245005 4.339379 2.336923 3.762118 5.961951 5.167724 4.333904 3.135096 2.923751 1.781396 0.000000 5.115619 2.124710 5.886714 2.378904 5.061902 4.504509 5.798402 5.031262 3.998910 4.192698 5.189509 2.191640 1.104903 6.337981 4.673359 2.549803 6.777511 6.063071 2.822975 5.956729 4.484056 3.857652 5.454960 6.544401 6.429807 5.144174 3.392474 4.257831 3.094651 2.512098 0.000000 6.194179 2.061374 7.127714 3.718943 6.584205 5.874433 7.111630 5.715641 4.402089 5.680926 6.266080 2.195136 1.103203 6.845532 4.542187 3.261508 6.931545 5.907536 2.817878 7.550562 6.119420 5.035028 6.681987 7.917560 7.612376 6.699707 5.034246 5.507341 2.528829 3.095864 1.812143 0.000000 3.616626 5.819322 2.856295 5.027771 5.836840 6.687162 4.691355 2.167773 3.438960 7.887792 2.645270 7.760860 7.138624 1.094642 3.912425 4.695203 2.180207 3.440541 9.209022 6.598433 5.631774 6.184813 7.192343 4.464870 5.176610 8.517626 7.679260 8.604852 7.877542 7.259376 7.175327 7.827606 0.000000 5.134763 2.364669 5.709209 3.936270 6.865570 6.728158 6.564173 3.437828 2.165069 7.353280 4.749665 4.678510 3.737544 3.910459 1.092904 2.709560 3.438854 2.181484 6.064845 7.962003 6.466397 5.729323 7.443861 7.117032 7.035372 8.375837 6.872138 7.553932 4.481634 4.933489 4.336812 3.820507 5.004952 0.000000 5.506075 6.092798 5.130426 6.213139 7.874126 8.426339 6.835921 3.445293 3.931075 9.546195 4.658694 8.332208 7.570459 2.174404 3.436972 5.421075 1.095197 2.181812 9.840263 8.774245 7.614174 7.682979 8.953968 6.822617 7.225413 10.342494 9.248826 10.090195 8.200095 8.117683 7.861012 7.965474 2.509279 4.349390 0.000000 6.080474 4.788371 6.221221 5.810740 8.282287 8.441159 7.570300 3.934078 3.448019 9.330382 5.437591 7.079130 6.225264 3.439702 2.174050 4.694729 2.181260 1.095013 8.524586 9.327761 7.945874 7.500283 9.052100 7.874438 7.970926 10.286168 8.928237 9.657046 6.786077 7.182720 6.742501 6.327347 4.348834 2.516013 2.517969 0.000000 6.551900 4.211123 7.798706 4.457219 5.777612 4.652696 6.831480 7.184491 6.247371 3.761427 7.074998 2.201987 2.814294 8.550173 6.942570 4.793931 9.063664 8.345383 1.105911 6.432120 5.539245 4.270947 5.290628 7.741266 7.192946 4.580828 3.330457 3.176801 3.114175 2.541544 2.647136 3.196777 9.325324 6.526299 10.155195 8.992035 0.000000 6.896150 4.674959 8.553862 5.347700 6.356113 4.978030 7.214237 7.679670 6.718623 4.381122 7.654184 2.193329 3.501887 8.979293 7.285052 5.427536 9.405140 8.636067 1.104293 7.037572 6.394562 4.469657 5.299832 8.243288 7.319471 5.242549 4.363233 3.507351 2.526950 2.531061 3.833159 3.826033 9.774779 6.820567 10.466914 9.210661 1.784731 0.000000 7.408689 4.171704 8.754152 5.278335 7.130620 5.973140 7.958911 7.664701 6.500620 5.354517 7.881429 2.204706 2.806952 8.919022 6.846429 5.194311 9.168188 8.224571 1.106312 7.911873 6.910085 5.344267 6.534825 8.913483 8.251348 6.260874 4.974891 4.709209 2.560087 3.112709 3.195227 2.633911 9.820837 6.189841 10.225283 8.678907 1.789102 1.784739 0.000000 0.4359505 0.2919905 0.1871114 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10697 LenP2D= 33873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.919909851231 -882.866175253786 0.053734597445 -883.170914060046 -0.304738806260 -883.191510806207 -0.020596746162 -883.350105195929 -0.158594389722 -883.356335981355 -0.006230785426 -883.357053862781 -0.000717881426 -883.357200273408 -0.000146410627 -883.357211434737 -0.000011161329 -883.357127938149 0.000083496589 -883.357127159953 0.000000778196 -883.357128291316 -0.000001131364 -883.357128293450 -0.000000002134 -883.357128319893 -0.000000026443 -883.357128321992 -0.000000002100 -883.357128322080 -0.000000000087 -883.357128322096 -0.000000000016 -883.357128322 17 8.800350181814e+02 -5.053727516522e+03 1.794636678074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.18002466e-01 8.64248220e-01 -7.24832585e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010492153 0.015535782 -0.012892207 0.003793010 0.017038467 -0.006352830 0.040562565 -0.043921272 0.036030395 -0.007252507 -0.061267335 0.034413031 -0.001041224 -0.003391011 0.008616586 -0.000144690 0.004432464 -0.002311634 0.005342509 -0.004407555 -0.005918093 0.005591606 -0.009923234 0.003906347 -0.007278533 -0.003822625 0.000937288 -0.004634899 0.001865708 0.001009492 -0.027149752 0.039289406 -0.024078587 0.004389316 -0.004967270 -0.004455422 -0.001607295 0.005948193 -0.000044307 0.007744674 -0.003954797 -0.000286648 -0.006108766 0.008686673 0.001384713 0.015391788 0.048650429 -0.026172254 0.011164025 0.002504958 -0.003409220 -0.000204502 0.011076747 0.001407216 -0.005884996 -0.003664546 -0.002931940 -0.001064017 -0.001932286 -0.002281036 -0.000060261 -0.003945469 -0.006173350 0.003815115 -0.012234107 0.000085316 0.000459473 -0.001486032 -0.001298759 -0.000608809 -0.000398473 -0.000303224 -0.002360448 -0.006787378 0.001279813 0.001127731 -0.006696425 0.001056158 0.001466294 0.003338891 0.004468008 -0.006974843 0.000706755 -0.002415339 -0.000783842 0.001808050 0.002627131 -0.006502965 0.013474684 0.004091855 -0.001967051 -0.000887918 -0.000555802 -0.006883502 -0.003031425 -0.000217261 0.000583798 -0.001665018 -0.000334562 -0.000234049 -0.000659128 0.000181575 0.002773114 0.001212525 -0.000872825 0.000629947 0.003177377 0.000457713 -0.000953822 -0.003316043 0.004791275 -0.001837163 -0.002271315 -0.004343440 -0.002804876 0.005883553 0.000904832 0.061267335 0.012672688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.379500519661 -883.379510933240 -0.000010413578 -883.379510823832 0.000000109407 -883.379510967412 -0.000000143579 -883.379510974796 -0.000000007384 -883.379510978305 -0.000000003509 -883.379510978423 -0.000000000119 -883.379510978411 0.000000000012 -883.379510978 8 8.790354902895e+02 -4.993437732669e+03 1.765265275647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 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 -18.808275 -18.797130 -18.763699 -18.755499 -10.034364 -10.027619 -9.955902 -9.944410 -9.941166 -9.940704 -9.926617 -9.924726 -9.924431 -9.924079 -9.903315 -9.893809 -9.887434 -9.883464 -9.875269 -1.009786 -0.999291 -0.932835 -0.923345 -0.801115 -0.727662 -0.721172 -0.706740 -0.701643 -0.657366 -0.641158 -0.600341 -0.583875 -0.562193 -0.549730 -0.527719 -0.517081 -0.494370 -0.478707 -0.458094 -0.437633 -0.428250 -0.422002 -0.415956 -0.410572 -0.402677 -0.397070 -0.392136 -0.388571 -0.377642 -0.373690 -0.366900 -0.355670 -0.346962 -0.341349 -0.336023 -0.328738 -0.324263 -0.317821 -0.316499 -0.307623 -0.299148 -0.296321 -0.291873 -0.276869 -0.269849 -0.258470 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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1.17459 0.81375 0.80136 0.26133 0.87921 0.81934 0.75305 0.07388 0.08108 0.15678 1.17443 0.81413 0.75916 0.52341 0.94030 0.91661 0.74141 0.12760 -0.01291 0.23487 1.17441 0.81414 0.75632 0.52718 0.91085 0.94302 0.75191 -0.03378 0.14186 0.23660 1.17424 0.81440 0.72361 0.68948 0.86366 0.91975 0.92118 0.13493 0.21564 0.22624 0.51066 0.29515 0.50916 0.24008 0.51405 0.26544 0.51451 0.29861 0.50982 0.25129 0.51506 0.27524 0.51082 0.28381 0.50947 0.26581 0.51170 0.28118 0.51228 0.27090 0.51364 0.25364 0.50911 0.26036 0.51540 0.26711 0.51305 0.22632 0.51149 0.21377 0.51480 0.24707 0.51492 0.24829 0.50982 0.27046 0.51012 0.26467 0.51042 0.27978 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250526 -0.284668 -0.232325 -0.251206 -0.363427 -0.332057 -0.314024 0.260663 0.099610 -0.697901 0.130840 -0.359087 -0.265896 -0.372741 -0.328920 0.185622 -0.219010 -0.222515 -0.683131 0.194191 0.250760 0.220516 0.186879 0.238883 0.209692 0.205365 0.224713 0.207113 0.216826 0.232717 0.230533 0.217492 0.260629 0.274738 0.238136 0.236792 0.219716 0.225208 0.209800 0.00000 -6.45448902e-01 9.05677324e-01 -7.26161962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6406 2.3020 -1.8457 3.3760 -100.0214 -101.0166 -118.4187 5.2620 -5.3395 6.3264 6.4642 5.4689 -11.9331 5.2620 -5.3395 6.3264 47.1917 21.6019 18.6116 24.7185 51.9291 -8.6539 -2.5047 -0.1820 -6.4025 3.4424 -4099.8718 -2881.6537 -397.6154 -243.1620 -95.7685 -238.0112 -118.0971 -45.9679 -139.9835 -1189.6457 -827.5200 -604.4340 -31.0210 -54.1896 -117.8544 0 -883.379511 5.992E-9 1.03E-5 4.8059574,4.0660277,-8.8719851,3.9121498,-3.9697698,4.7035415 C01 [X(C15H20O4)] -0.6454489 0.9056773 -0.726162 @ 0.000015024 -0.000000768 0.000044361 -0.000030137 0.000016664 0.000017178 -0.000014243 0.000008935 -0.000018175 -0.000003238 0.000021871 -0.000011787 -0.000000778 -0.000019670 0.000003240 0.000001059 -0.000007351 -0.000003554 0.000003272 0.000009125 -0.000009306 0.000005215 0.000008987 0.000001284 -0.000021124 -0.000023317 -0.000003357 -0.000003361 0.000006788 -0.000006302 -0.000001071 -0.000018384 -0.000031388 0.000001047 -0.000004882 -0.000006552 0.000006998 -0.000008685 -0.000005875 -0.000010426 0.000011144 -0.000003546 0.000012171 0.000012701 -0.000001790 0.000037644 -0.000026474 0.000013633 -0.000002595 -0.000004868 -0.000001960 -0.000007690 -0.000002171 0.000001160 -0.000005565 -0.000001964 0.000006428 -0.000005330 0.000013314 -0.000002617 0.000002145 0.000011385 0.000001279 0.000002580 0.000001287 -0.000003929 -0.000002503 0.000007611 -0.000003928 -0.000000269 0.000003422 -0.000004193 0.000004820 0.000001993 -0.000004683 0.000004657 -0.000000905 -0.000000712 -0.000001289 -0.000007849 0.000001466 0.000007733 -0.000003003 0.000008683 -0.000001644 0.000000854 0.000005863 -0.000002349 -0.000000756 0.000006794 0.000003569 0.000000290 0.000004603 0.000005215 0.000002024 -0.000001462 -0.000000357 -0.000000587 -0.000000758 -0.000001334 -0.000004071 0.000001726 -0.000002647 0.000003078 -0.000000314 0.000001242 -0.000001449 -0.000001590 -0.000000154 0.000000200 0.000000205 0.000000719 -0.000000031 0.000006580 0.000002993 -0.000004488 0.000003296 244.15809999999988 AuxInfo=1/0/N:10,19,6,12,5,18,17,15,14,13,7,9,8,16,11,4,3,2,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOO1O1CCCC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s8;s6;s1s3s8;;s2s12;s8;s9;s2s4s9;s14;s15s17;s12;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000179810 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:10,19,6,12,5,18,17,15,14,13,7,9,8,16,11,4,3,2,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOO1O1CCCC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s8;s6;s1s3s8;;s2s12;s8;s9;s2s4s9;s14;s15s17;s12;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10000.inp" -scrdir="/scratch/" chk=000179810-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 000179810 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000035 0.093034 0.027651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.308154e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.7574573312 230 536 230 71 71 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 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:10,19,6,12,5,18,17,15,14,13,7,9,8,16,11,4,3,2,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOO1O1CCCC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s8;s6;s1s3s8;;s2s12;s8;s9;s2s4s9;s14;s15s17;s12;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.375509 0.000000 2.339400 5.361554 0.000000 2.937322 2.334437 3.527939 0.000000 2.493449 5.339364 3.508813 3.371890 0.000000 3.110193 4.897816 4.714525 3.430755 1.544184 0.000000 1.501075 5.510508 2.779985 3.741200 1.533888 2.574555 0.000000 2.392702 3.710140 2.441959 2.962345 4.543599 5.093148 3.784856 0.000000 3.093565 2.394006 3.590406 2.444831 4.941465 5.117609 4.516587 1.424598 0.000000 4.449673 5.227286 5.709667 3.831203 2.564634 1.542785 3.940595 6.139499 5.953370 0.000000 1.392130 4.381844 1.253184 2.834447 3.283961 4.154959 2.455823 1.506898 2.590210 5.274079 0.000000 5.273345 2.490454 6.791964 3.484000 5.337924 4.258777 5.939315 5.632362 4.569813 4.128435 5.822194 0.000000 5.185221 1.493714 6.235506 2.771056 5.492213 4.785006 6.036639 4.980746 3.780245 4.678873 5.359103 1.534743 0.000000 3.427501 4.842522 3.049772 4.353236 5.722954 6.375935 4.733459 1.415206 2.452010 7.502605 2.484727 6.901457 6.218444 0.000000 4.387929 2.750283 4.807217 3.674104 6.338049 6.404350 5.857717 2.455861 1.419003 7.195752 3.869093 5.106956 4.229846 2.817834 0.000000 3.196520 1.397735 3.967118 1.255961 4.313319 4.226882 4.359562 2.533801 1.495153 4.775906 3.031523 3.311049 2.462763 3.822096 2.523603 0.000000 4.630193 5.025549 4.418338 5.140670 6.960714 7.444188 6.025503 2.456606 2.835937 8.515976 3.800702 7.263808 6.496652 1.411494 2.442269 4.326689 0.000000 5.017817 4.157761 5.145095 4.869096 7.221884 7.453846 6.500004 2.839081 2.457909 8.380696 4.342913 6.474782 5.637929 2.445666 1.409384 3.820240 1.413777 0.000000 6.539864 3.860771 7.987949 4.609450 6.116726 4.901703 6.980437 7.064936 6.026305 4.298206 7.123080 1.545045 2.539752 8.373613 6.567642 4.671824 8.765404 7.954124 0.000000 3.431247 6.411535 4.120544 4.383584 1.110106 2.185316 2.150992 5.513764 6.009015 2.860088 4.148414 6.255388 6.466692 6.612662 7.414723 5.390550 7.907583 8.255720 6.873706 0.000000 2.678363 4.934998 3.089869 2.727262 1.105596 2.182945 2.159127 4.222115 4.550575 2.749517 3.019518 5.204335 5.071403 5.456171 5.960611 3.834559 6.672829 6.886463 5.976079 1.781184 0.000000 2.713332 3.928575 4.578030 2.811835 2.165672 1.106194 2.748953 4.424914 4.258081 2.179616 3.768372 3.414415 3.944769 5.732007 5.462699 3.362682 6.672337 6.554894 4.316847 3.085477 2.564045 0.000000 3.582477 5.701552 5.389988 4.440140 2.181284 1.109897 2.856709 5.764455 5.866520 2.186420 4.808625 4.859222 5.610804 6.952190 7.102685 5.102827 8.019414 8.081412 5.438277 2.495746 3.095420 1.779294 0.000000 2.122908 6.266041 2.368944 4.348431 2.194678 3.530819 1.104274 4.002033 4.980935 4.754398 2.537999 6.915579 6.866105 4.738035 6.307809 5.001574 6.117240 6.789855 7.955774 2.440185 2.558343 3.802983 3.813655 0.000000 2.061138 6.016788 3.715518 4.532763 2.201522 2.765552 1.103297 4.411099 5.103118 4.254385 3.256932 6.209667 6.534956 5.246428 6.350517 5.003063 6.466341 6.941220 7.239554 2.617387 3.090743 2.936868 2.612045 1.814308 0.000000 5.089520 6.281531 6.134707 4.705758 2.826397 2.201211 4.290024 6.914620 6.869818 1.106831 5.886247 5.202089 5.721121 8.240365 8.163629 5.743754 9.339866 9.304928 5.227617 2.675954 3.068282 3.108616 2.566243 4.943284 4.580391 0.000000 4.508987 4.705170 5.445954 3.211231 2.826642 2.187735 4.218096 5.834336 5.542515 1.106037 5.070164 3.848248 4.074765 7.229875 6.763533 4.256366 8.196668 7.994529 4.014880 3.256573 2.558736 2.521046 3.104606 4.943291 4.762837 1.788410 0.000000 5.142925 5.330436 6.627642 4.389424 3.531333 2.203866 4.768265 6.762268 6.402450 1.106371 6.055736 3.732206 4.586778 8.134764 7.528868 5.155865 9.041976 8.772562 3.635387 3.858090 3.785590 2.542678 2.528203 5.676687 4.919959 1.786847 1.790805 0.000000 5.601616 2.690281 7.279007 4.164072 6.011173 4.905179 6.401001 5.825551 4.700637 4.989428 6.198214 1.106143 2.166095 6.973388 5.001657 3.697493 7.176759 6.293874 2.188982 6.968510 5.983194 3.955531 5.353527 7.407110 6.542416 6.072997 4.841546 4.531149 0.000000 4.424606 2.747723 6.105299 3.059368 4.338422 3.190877 4.949123 5.185287 4.347827 3.236184 5.144940 1.105309 2.164895 6.502415 5.133468 3.111881 7.047752 6.453092 2.184196 5.245005 4.339379 2.336922 3.762118 5.961951 5.167724 4.333904 3.135096 2.923751 1.781396 0.000000 5.115620 2.124710 5.886714 2.378905 5.061903 4.504510 5.798403 5.031263 3.998910 4.192698 5.189510 2.191640 1.104903 6.337982 4.673359 2.549803 6.777511 6.063071 2.822975 5.956730 4.484057 3.857652 5.454960 6.544402 6.429807 5.144174 3.392474 4.257831 3.094652 2.512098 0.000000 6.194179 2.061374 7.127714 3.718943 6.584205 5.874433 7.111630 5.715641 4.402089 5.680926 6.266080 2.195136 1.103203 6.845532 4.542187 3.261507 6.931544 5.907537 2.817878 7.550562 6.119420 5.035027 6.681987 7.917559 7.612376 6.699707 5.034246 5.507341 2.528828 3.095863 1.812143 0.000000 3.616627 5.819322 2.856295 5.027771 5.836840 6.687162 4.691355 2.167773 3.438960 7.887793 2.645270 7.760859 7.138624 1.094641 3.912425 4.695203 2.180207 3.440541 9.209021 6.598433 5.631774 6.184813 7.192343 4.464871 5.176610 8.517626 7.679260 8.604852 7.877542 7.259375 7.175327 7.827606 0.000000 5.134763 2.364669 5.709208 3.936269 6.865570 6.728158 6.564173 3.437828 2.165069 7.353280 4.749665 4.678510 3.737545 3.910459 1.092904 2.709560 3.438853 2.181483 6.064845 7.962003 6.466397 5.729323 7.443861 7.117032 7.035372 8.375836 6.872138 7.553932 4.481634 4.933489 4.336812 3.820508 5.004952 0.000000 5.506076 6.092798 5.130426 6.213138 7.874126 8.426339 6.835921 3.445294 3.931075 9.546195 4.658694 8.332208 7.570459 2.174404 3.436971 5.421075 1.095197 2.181812 9.840263 8.774245 7.614173 7.682979 8.953968 6.822617 7.225413 10.342493 9.248825 10.090194 8.200094 8.117683 7.861012 7.965474 2.509279 4.349389 0.000000 6.080474 4.788370 6.221221 5.810739 8.282287 8.441159 7.570299 3.934078 3.448019 9.330382 5.437590 7.079129 6.225264 3.439702 2.174049 4.694728 2.181259 1.095012 8.524585 9.327761 7.945874 7.500283 9.052100 7.874438 7.970926 10.286168 8.928236 9.657045 6.786076 7.182720 6.742501 6.327347 4.348833 2.516012 2.517968 0.000000 6.551900 4.211123 7.798706 4.457220 5.777612 4.652697 6.831480 7.184491 6.247371 3.761427 7.074998 2.201987 2.814293 8.550173 6.942570 4.793932 9.063664 8.345383 1.105910 6.432121 5.539245 4.270947 5.290628 7.741266 7.192946 4.580828 3.330457 3.176801 3.114175 2.541544 2.647136 3.196776 9.325324 6.526299 10.155195 8.992035 0.000000 6.896150 4.674959 8.553861 5.347701 6.356113 4.978030 7.214237 7.679670 6.718623 4.381122 7.654184 2.193329 3.501887 8.979293 7.285052 5.427536 9.405140 8.636067 1.104293 7.037573 6.394562 4.469657 5.299832 8.243288 7.319472 5.242549 4.363233 3.507351 2.526950 2.531061 3.833159 3.826032 9.774779 6.820567 10.466914 9.210660 1.784731 0.000000 7.408689 4.171704 8.754151 5.278335 7.130620 5.973140 7.958911 7.664701 6.500619 5.354517 7.881428 2.204707 2.806952 8.919022 6.846429 5.194311 9.168187 8.224571 1.106312 7.911873 6.910085 5.344266 6.534825 8.913482 8.251348 6.260874 4.974891 4.709209 2.560087 3.112708 3.195227 2.633911 9.820836 6.189841 10.225283 8.678907 1.789102 1.784739 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:10,19,6,12,5,18,17,15,14,13,7,9,8,16,11,4,3,2,1/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOO1O1CCCC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s8;s6;s1s3s8;;s2s12;s8;s9;s2s4s9;s14;s15s17;s12;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4359505 0.2919905 0.1871114 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= 11935 NPrTT= 60490 LenC2= 10697 LenP2D= 33873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.941428082456 -882.796386526681 0.145041555776 -883.151912283011 -0.355525756331 -883.202189432925 -0.050277149914 -883.366600778107 -0.164411345182 -883.378263298601 -0.011662520494 -883.379209188853 -0.000945890252 -883.379419725140 -0.000210536286 -883.379437763799 -0.000018038660 -883.379491134929 -0.000053371130 -883.379487982470 0.000003152460 -883.379491666654 -0.000003684185 -883.379491671925 -0.000000005271 -883.379491712899 -0.000000040975 -883.379491717014 -0.000000004115 -883.379491717119 -0.000000000106 -883.379491717105 0.000000000015 -883.379491717 17 8.790357288809e+02 -4.993438134268e+03 1.765265456339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037422. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.40D+02 1.07D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.38D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 5.88D-01 7.19D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.58D-04 9.81D-04. 70 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.39D-08 1.01D-05. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.90D-12 9.99D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 5.60D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.475 3.763 193.383 6.869 7.212 112.498 359.116 6.777 356.465 16.136 40.110 209.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3209.500S Sat Oct 7 05:49:09 2017 -18.80826 -18.79712 -18.76368 -18.75551 -10.03435 -10.02761 -9.95590 -9.94442 -9.94116 -9.94070 -9.92662 -9.92473 -9.92443 -9.92408 -9.90332 -9.89381 -9.88743 -9.88346 -9.87527 -1.00978 -0.99929 -0.93283 -0.92335 -0.80111 -0.72766 -0.72117 -0.70674 -0.70164 -0.65737 -0.64116 -0.60034 -0.58387 -0.56219 -0.54973 -0.52772 -0.51708 -0.49437 -0.47871 -0.45809 -0.43763 -0.42825 -0.42200 -0.41595 -0.41057 -0.40267 -0.39707 -0.39214 -0.38857 -0.37764 -0.37369 -0.36690 -0.35567 -0.34696 -0.34135 -0.33602 -0.32874 -0.32426 -0.31782 -0.31650 -0.30762 -0.29915 -0.29632 -0.29187 -0.27687 -0.26985 -0.25846 -0.25039 -0.24496 -0.24423 -0.23256 -0.22019 -0.09458 -0.06342 -0.02934 -0.00578 0.04110 0.05699 0.06743 0.08995 0.09516 0.09626 0.10169 0.10780 0.11727 0.12482 0.12858 0.13102 0.13612 0.14070 0.14681 0.15024 0.15062 0.15801 0.16586 0.16921 0.17751 0.18159 0.18420 0.19230 0.19750 0.20113 0.20596 0.20692 0.21237 0.22144 0.22731 0.23390 0.24316 0.24873 0.25432 0.25594 0.26242 0.26486 0.27266 0.28055 0.28891 0.28987 0.29417 0.29984 0.30569 0.31753 0.31972 0.32248 0.32841 0.33751 0.34805 0.34959 0.35520 0.35788 0.36818 0.37154 0.38365 0.38496 0.38845 0.39931 0.40618 0.40849 0.41802 0.42659 0.42875 0.43945 0.44343 0.45101 0.45407 0.46179 0.47818 0.49001 0.49988 0.50628 0.53838 0.54133 0.55526 0.56706 0.56984 0.58786 0.60834 0.62799 0.64211 0.67174 0.68705 0.70829 0.72846 0.73657 0.76998 0.77493 0.80892 0.84106 0.85361 0.85833 0.87031 0.87744 0.90375 0.91044 0.91749 0.92470 0.94224 0.95417 0.96275 0.97102 0.98343 1.00320 1.01527 1.01738 1.03289 1.04445 1.06521 1.07205 1.08273 1.09964 1.11349 1.11787 1.12975 1.14398 1.14798 1.15937 1.17078 1.18519 1.22281 1.23228 1.25123 1.26986 1.29800 1.31626 1.34698 1.38232 1.42322 1.46715 1.67096 1.71091 1.74594 1.81846 22.26666 22.48069 22.48528 22.49194 22.54679 22.56640 22.58271 22.58701 22.59251 22.64669 22.64801 22.66530 22.67961 22.69087 22.77166 41.50817 41.51958 41.54263 41.58736 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250571 -0.284745 -0.232341 -0.251284 -0.363405 -0.332016 -0.314143 0.260645 0.099560 -0.697792 0.130995 -0.359112 -0.265833 -0.372668 -0.328920 0.185732 -0.218995 -0.222470 -0.683151 0.194201 0.250737 0.220505 0.186867 0.238931 0.209699 0.205330 0.224690 0.207078 0.216839 0.232703 0.230486 0.217469 0.260621 0.274706 0.238131 0.236770 0.219722 0.225220 0.209809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.250571 -0.284745 -0.232341 -0.251284 0.081533 0.075355 0.134488 0.260645 0.099560 -0.060693 0.130995 0.090429 0.182122 -0.112047 -0.054214 0.185732 0.019136 0.014300 -0.028399 0.00000 3.07545145e-01 -1.00170595e+00 -8.16196545e-01 2.27474748e+02 3.76326788e+00 1.93383277e+02 6.86893226e+00 7.21234401e+00 1.12498421e+02 -8.8194 -5.7870 -0.0011 -0.0006 -0.0005 3.4804 11.1731 35.5982 35.8978 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2579 35.5788 35.8695 42.3181 48.7475 70.0259 78.5602 96.1258 97.1618 106.7583 148.7897 159.0315 183.5693 221.9294 224.5769 233.2327 264.9330 285.3691 296.0782 302.1341 326.3324 343.0371 396.9168 423.5746 459.7002 502.3296 527.1041 549.6039 640.4970 670.3247 673.4451 700.7954 720.4425 743.9936 760.0666 772.5324 785.9398 788.6722 818.3683 841.1172 876.1100 890.2193 894.1235 903.9104 932.9264 964.8473 974.4762 1003.0049 1016.7336 1028.3046 1036.6794 1046.0321 1065.3951 1072.2109 1119.3325 1125.0213 1128.1771 1141.3018 1161.7854 1177.4469 1227.6102 1232.2136 1244.3510 1248.0175 1251.2437 1278.4553 1290.7215 1292.8103 1308.0859 1313.7883 1357.0720 1364.3628 1367.4314 1380.6539 1384.1795 1395.0285 1428.1532 1451.1859 1453.3469 1454.8541 1469.1006 1472.4977 1477.4658 1479.7450 1481.4171 1484.7401 1489.1068 1578.3673 1601.6344 1616.5657 1623.2930 2967.7108 2971.5482 2976.9319 2979.2652 3004.3017 3021.1072 3022.7369 3030.4358 3050.4742 3055.4642 3063.8472 3073.1652 3075.8407 3083.7120 3097.4003 3101.5181 3137.2971 3151.9482 3166.6758 3182.1973 3.7389 6.9247 3.1511 3.0551 4.0671 2.0967 2.3081 3.1619 3.2836 4.2300 4.1122 4.8015 4.3139 2.1648 1.4050 1.2109 3.2492 3.6886 3.2867 3.5685 5.7243 6.0510 3.0209 3.8600 5.3589 2.9114 5.1355 4.0561 6.2422 5.7570 5.4132 4.9759 1.4447 2.0095 1.5685 2.4550 1.8098 3.0552 2.3102 2.0490 2.2229 1.2658 1.5526 1.7176 3.8131 1.3422 1.4002 1.3486 3.3004 4.6512 4.1944 2.9886 2.1914 2.9023 1.9889 2.0304 2.0158 2.0514 1.7132 1.0621 2.9375 1.4360 1.6253 1.7977 1.2643 1.5365 1.1111 1.1240 1.3151 1.2438 1.2919 1.5681 1.4153 9.9930 1.2212 1.2043 2.1781 1.0813 1.1040 1.1130 1.0687 1.0470 2.5522 1.0537 1.0470 1.0608 1.0859 7.2988 6.6467 9.3205 10.2533 1.0404 1.0589 1.0648 1.0360 1.0602 1.0570 1.0592 1.0919 1.1005 1.0980 1.0990 1.1013 1.1020 1.0990 1.1083 1.1085 1.0862 1.0913 1.0971 1.0971 0.0002 0.0052 0.0024 0.0032 0.0057 0.0061 0.0084 0.0172 0.0183 0.0284 0.0536 0.0715 0.0856 0.0628 0.0418 0.0388 0.1344 0.1770 0.1698 0.1919 0.3592 0.4195 0.2804 0.4080 0.6672 0.4328 0.8407 0.7219 1.5088 1.5241 1.4465 1.4398 0.4418 0.6554 0.5339 0.8632 0.6587 1.1197 0.9116 0.8541 1.0053 0.5911 0.7313 0.8269 1.9553 0.7362 0.7834 0.7994 2.0102 2.8977 2.6559 1.9266 1.4655 1.9658 1.4682 1.5141 1.5117 1.5744 1.3624 0.8676 2.6083 1.2846 1.4827 1.6497 1.1662 1.4797 1.0906 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