Gaussian 09 GINC-KIMIK2027 CBGUSER 000245789 EM64L-G09RevD.01 31-Jan-2018 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 258.16479999999984 0 1 AuxInfo=1/0/N:18,20,19,17,16,10,11,15,14,8,9,6,7,12,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,19.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s3s5s6;s2s4s7;s5;s14;s14;s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s11;s5;s2;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20896.inp" -scrdir="/scratch/" chk=000245789.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 000245789 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 14 14 15 15 16 16 17 17 18 18 18 19 19 20 8 9 13 28 12 13 12 14 27 7 8 12 21 9 13 22 10 23 11 24 11 25 26 15 16 17 18 19 29 20 30 31 32 33 20 34 35 1.4703 1.4735 1.3769 0.9967 1.2157 1.2079 1.4051 1.4369 1.0215 1.5603 1.5727 1.5252 1.1175 1.5735 1.502 1.1266 1.5324 1.0891 1.5315 1.0922 1.3442 1.0717 1.072 1.4212 1.4039 1.3997 1.496 1.3963 1.0963 1.3981 1.0898 1.0986 1.1003 1.0991 1.3956 1.0896 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 13 12 12 14 7 7 7 8 8 12 6 6 6 9 9 13 1 1 1 6 6 10 1 1 1 7 7 11 8 8 11 9 9 10 3 3 5 2 2 4 5 5 15 14 14 17 14 14 19 15 15 20 15 15 15 31 31 32 16 16 20 17 17 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 28 14 27 27 8 12 21 12 21 21 9 13 22 13 22 22 6 10 23 10 23 23 7 11 24 11 24 24 11 25 25 10 26 26 5 6 6 4 7 7 15 16 16 17 18 18 19 29 29 20 30 30 31 32 33 32 33 33 20 34 34 19 35 35 96.8481 112.3548 126.1747 118.3522 115.4463 101.6132 111.6305 109.7384 113.6771 109.5779 110.278 101.8858 114.9956 110.2736 110.8541 111.127 107.6838 99.3805 100.6006 108.7321 108.1062 117.4669 119.2872 100.2223 100.5208 108.9379 106.3886 117.5859 120.0426 106.2641 123.023 130.7112 106.2608 122.9434 130.7926 123.619 123.0951 113.2856 119.6727 111.8059 128.4996 118.5336 121.3508 120.1149 118.5883 122.0906 119.3211 120.01 120.4299 119.5598 121.1649 119.5037 119.3314 111.7866 111.9599 111.7496 106.1644 108.7752 106.079 120.3552 119.4423 120.2025 119.7665 119.9503 120.2831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 28 28 14 14 27 27 12 12 27 27 8 8 8 12 12 12 21 21 21 7 7 7 12 12 12 21 21 21 7 7 8 8 21 21 6 6 6 13 13 13 22 22 22 6 6 9 9 22 22 1 1 6 6 23 23 1 1 7 7 24 24 8 8 25 25 5 5 16 16 5 5 15 15 14 14 18 18 14 14 14 17 17 17 14 14 29 29 15 15 30 30 16 16 34 34 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 8 8 8 9 9 9 13 13 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 10 23 7 11 24 4 7 3 6 3 6 15 16 15 16 9 13 22 9 13 22 9 13 22 1 10 23 1 10 23 1 10 23 3 5 3 5 3 5 1 11 24 1 11 24 1 11 24 2 4 2 4 2 4 11 25 11 25 11 25 10 26 10 26 10 26 9 26 9 26 17 18 17 18 19 29 19 29 20 30 20 30 31 32 33 31 32 33 20 34 20 34 19 35 19 35 17 35 17 35 60.366 -50.2057 -176.2906 -58.6753 50.296 177.314 -0.11 178.3317 -0.1235 179.6667 177.9031 -2.3067 177.9178 -2.3987 -0.159 179.5245 2.6872 122.6548 -115.3733 124.1891 -115.8434 6.1285 -113.2371 6.7304 128.7023 -38.0499 66.4385 -154.9686 -158.1179 -53.6295 84.9635 77.9921 -177.5195 -38.9265 -4.5336 175.675 109.6925 -70.099 -126.7981 53.4105 33.438 -70.8285 151.2319 -89.3994 166.3342 28.3945 150.8857 46.6193 -91.3203 21.869 -159.861 136.7528 -44.9773 -101.4921 76.7778 32.0167 -148.417 -71.6134 107.9529 150.6743 -29.7595 -32.1949 148.394 71.855 -107.5562 -151.4519 29.137 0.1582 179.5054 -179.3621 -0.0148 179.4997 -0.578 -0.1878 179.7345 -179.5313 0.6782 0.1472 -179.6433 0.0892 -179.9736 -179.8352 0.102 62.1282 -178.8967 -60.0558 -117.9501 1.025 119.8659 -0.0048 -179.9587 179.7876 -0.1664 0.051 179.9738 -179.8863 0.0365 -0.0945 179.9829 179.8591 -0.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9959 LenP2D= 32345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00420 0.00506 0.00761 0.00918 0.01079 0.01414 0.01492 0.01582 0.01638 0.01815 0.01909 0.01997 0.02048 0.02094 0.02106 0.02130 0.02132 0.02142 0.02341 0.02519 0.03425 0.03543 0.04039 0.04280 0.04495 0.04785 0.05056 0.05291 0.05677 0.06015 0.07005 0.07210 0.07245 0.07757 0.09470 0.11336 0.12005 0.12815 0.14749 0.15248 0.15764 0.15787 0.15996 0.15998 0.16000 0.16002 0.16008 0.16014 0.16031 0.16151 0.17327 0.21992 0.22463 0.22690 0.23046 0.23859 0.24467 0.24514 0.24782 0.24942 0.25161 0.25282 0.25612 0.26349 0.28010 0.29690 0.30161 0.30949 0.31586 0.32023 0.32396 0.33034 0.33664 0.33767 0.33845 0.33974 0.34566 0.34838 0.34858 0.35021 0.35124 0.36948 0.37063 0.37189 0.40835 0.41275 0.42986 0.44049 0.44115 0.45568 0.46203 0.46849 0.48364 0.49566 0.51046 0.52975 0.84327 0.99430 RFO step: Lambda=-5.71140670D-08. 1 2 3 0.00157395 0.00000132 0.00000000 0.00000087 0.00000019 0.00000019 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 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 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 2.82122 2.83429 2.65344 1.88241 2.39634 2.36217 2.63245 2.69660 1.93152 2.95005 3.02106 2.89493 2.08429 2.99675 2.86530 2.09434 2.89418 2.07359 2.88948 2.07031 2.57088 2.06058 2.06130 2.70551 2.68277 2.67086 2.87382 2.66581 2.06201 2.67109 2.07224 2.09611 2.08283 2.09572 2.66814 2.07025 2.06950 1.64991 1.89974 2.25587 2.01242 2.01427 1.76068 1.97838 1.91717 1.99430 1.86916 1.93446 1.78170 2.02055 1.90697 1.94266 1.93275 1.87834 1.72608 1.78714 1.92594 1.90152 2.01182 2.06698 1.75391 1.78070 1.93042 1.85796 2.00997 2.08866 1.84697 2.18690 2.24563 1.84911 2.18406 2.24480 2.17078 2.13258 1.97939 2.12245 1.96662 2.19337 2.04780 2.13154 2.10384 2.06381 2.11792 2.10145 2.08876 2.07929 2.11512 2.12265 2.07111 2.08942 1.96092 1.92908 1.95862 1.86392 1.88149 1.86463 2.10505 2.07997 2.09816 2.08225 2.09658 2.10436 1.08706 -0.86375 -3.07978 -1.04075 0.87056 3.11115 -0.01851 3.08412 -0.00897 3.10129 3.09242 -0.08051 3.10559 -0.03732 0.00423 -3.13868 0.07752 2.19046 -1.96948 2.21733 -1.95291 0.17033 -1.89130 0.22164 2.34488 -0.71743 1.14077 -2.76972 -2.84613 -0.98792 1.38477 1.28768 -3.13730 -0.76461 -0.48325 2.68890 1.52115 -1.58988 -2.64840 0.52375 0.58260 -1.26746 2.65683 -1.58344 2.84968 0.49078 2.61099 0.76093 -1.59797 0.51365 -2.66879 2.53759 -0.64484 -1.62482 1.47593 0.55817 -2.66893 -1.25797 1.79812 2.68031 -0.54679 -0.57788 2.66544 1.25288 -1.78698 -2.71377 0.52955 0.01374 3.04884 -3.03847 -0.00337 3.13787 -0.00671 -0.00243 3.13618 -3.13808 0.01013 0.00215 -3.13283 0.00075 3.14106 -3.13788 0.00243 1.06374 -3.13933 -1.05984 -2.08090 -0.00079 2.07870 -0.00015 -3.14047 3.13468 -0.00564 0.00120 3.14116 -3.13910 0.00086 -0.00151 -3.14146 3.13880 -0.00116 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 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 0.00001 0.00001 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 0.00008 0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00007 -0.00002 -0.00002 -0.00004 0.00001 0.00012 -0.00019 0.00010 0.00004 -0.00005 -0.00013 0.00007 -0.00001 0.00008 -0.00001 0.00005 0.00004 0.00002 -0.00007 -0.00002 -0.00004 -0.00007 -0.00012 0.00007 0.00000 0.00012 -0.00004 0.00008 -0.00003 0.00006 0.00004 -0.00010 -0.00001 -0.00007 0.00007 -0.00003 -0.00002 0.00006 0.00000 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0.00001 0.00006 -0.00001 -0.00006 0.00005 0.00000 -0.00003 0.00022 -0.00007 -0.00001 0.00005 0.00000 -0.00008 0.00009 0.00000 0.00004 0.00001 -0.00002 0.00002 -0.00014 -0.00009 0.00005 0.00006 0.00001 -0.00016 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00008 -0.00003 -0.00006 -0.00005 -0.00011 0.00010 0.00013 0.00003 -0.00009 0.00003 -0.00005 -0.00013 -0.00008 0.00017 0.00007 -0.00021 0.00000 -0.00010 0.00010 0.00004 0.00011 0.00011 -0.00003 -0.00007 0.00001 0.00000 0.00000 0.00015 0.00006 -0.00016 -0.00012 0.00012 -0.00003 0.00002 -0.00004 0.00002 0.00004 -0.00009 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00005 -0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00026 0.00021 0.00015 0.00021 0.00024 0.00018 -0.00017 0.00002 0.00027 0.00033 0.00003 0.00009 -0.00137 -0.00103 -0.00113 -0.00079 0.00082 0.00071 0.00067 0.00089 0.00079 0.00074 0.00077 0.00066 0.00062 -0.00074 -0.00080 -0.00051 -0.00065 -0.00071 -0.00041 -0.00064 -0.00071 -0.00041 0.00082 0.00076 0.00077 0.00071 0.00084 0.00078 -0.00070 -0.00071 -0.00072 -0.00062 -0.00063 -0.00064 -0.00076 -0.00077 -0.00078 0.00093 0.00113 0.00087 0.00107 0.00108 0.00128 -0.00049 0.00001 -0.00029 0.00021 -0.00056 -0.00006 -0.00053 -0.00023 -0.00042 -0.00012 -0.00041 -0.00011 0.00063 0.00033 0.00009 -0.00021 0.00011 0.00011 -0.00023 -0.00023 -0.00016 -0.00002 0.00019 0.00034 0.00010 -0.00004 0.00010 -0.00004 0.00127 0.00119 0.00123 0.00127 0.00119 0.00123 -0.00002 0.00004 -0.00017 -0.00011 0.00006 -0.00011 0.00020 0.00003 -0.00010 0.00007 -0.00017 0.00001 0.00005 0.00023 -0.00011 -0.00001 0.00009 -0.00001 -0.00013 0.00010 -0.00001 0.00003 -0.00001 -0.00007 0.00002 -0.00013 -0.00011 0.00004 -0.00001 0.00000 -0.00016 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00004 -0.00008 -0.00007 -0.00015 0.00010 0.00025 -0.00016 0.00001 0.00006 -0.00010 -0.00026 -0.00001 0.00016 0.00015 -0.00021 0.00005 -0.00006 0.00012 -0.00003 0.00009 0.00007 -0.00010 -0.00019 0.00009 0.00000 0.00011 0.00010 0.00015 -0.00019 -0.00007 0.00016 -0.00012 0.00001 -0.00011 0.00010 0.00001 -0.00012 0.00012 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00001 -0.00009 0.00005 0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00001 0.00030 0.00023 0.00012 0.00019 0.00028 0.00024 -0.00023 0.00005 0.00060 0.00049 0.00026 0.00015 -0.00198 -0.00181 -0.00164 -0.00147 0.00082 0.00079 0.00071 0.00100 0.00097 0.00090 0.00099 0.00096 0.00089 -0.00076 -0.00076 -0.00054 -0.00066 -0.00066 -0.00044 -0.00073 -0.00073 -0.00051 -0.00017 -0.00006 -0.00020 -0.00009 -0.00021 -0.00010 -0.00067 -0.00061 -0.00085 -0.00058 -0.00052 -0.00076 -0.00087 -0.00081 -0.00105 0.00143 0.00172 0.00143 0.00172 0.00172 0.00201 -0.00063 0.00007 -0.00045 0.00025 -0.00062 0.00008 -0.00070 -0.00042 -0.00063 -0.00035 -0.00044 -0.00016 0.00081 0.00054 0.00006 -0.00021 -0.00004 -0.00006 -0.00021 -0.00023 -0.00002 0.00016 0.00016 0.00034 0.00010 -0.00005 0.00013 -0.00003 0.00161 0.00150 0.00156 0.00159 0.00147 0.00154 0.00000 0.00001 -0.00018 -0.00017 0.00005 -0.00007 0.00021 0.00008 -0.00011 0.00001 -0.00012 0.00001 2.82127 2.83451 2.65334 1.88240 2.39643 2.36217 2.63232 2.69669 1.93151 2.95008 3.02105 2.89486 2.08432 2.99662 2.86519 2.09439 2.89416 2.07359 2.88932 2.07030 2.57090 2.06056 2.06129 2.70550 2.68279 2.67087 2.87381 2.66577 2.06201 2.67106 2.07223 2.09612 2.08282 2.09567 2.66814 2.07024 2.06949 1.64986 1.89975 2.25590 2.01246 2.01419 1.76061 1.97824 1.91727 1.99455 1.86900 1.93447 1.78177 2.02045 1.90671 1.94265 1.93291 1.87849 1.72587 1.78719 1.92588 1.90164 2.01179 2.06707 1.75398 1.78060 1.93023 1.85805 2.00997 2.08877 1.84708 2.18704 2.24544 1.84904 2.18422 2.24468 2.17079 2.13247 1.97948 2.12246 1.96651 2.19349 2.04781 2.13152 2.10386 2.06380 2.11793 2.10144 2.08875 2.07924 2.11518 2.12264 2.07114 2.08940 1.96089 1.92912 1.95863 1.86383 1.88154 1.86466 2.10504 2.08001 2.09813 2.08228 2.09656 2.10434 1.08737 -0.86352 -3.07966 -1.04055 0.87084 3.11139 -0.01874 3.08417 -0.00837 3.10177 3.09269 -0.08036 3.10361 -0.03913 0.00259 -3.14016 0.07834 2.19125 -1.96877 2.21834 -1.95194 0.17123 -1.89031 0.22260 2.34577 -0.71819 1.14002 -2.77026 -2.84679 -0.98858 1.38433 1.28695 -3.13803 -0.76512 -0.48342 2.68884 1.52095 -1.58997 -2.64861 0.52365 0.58193 -1.26807 2.65597 -1.58402 2.84916 0.49002 2.61012 0.76012 -1.59902 0.51508 -2.66707 2.53902 -0.64312 -1.62310 1.47794 0.55754 -2.66886 -1.25842 1.79836 2.67969 -0.54671 -0.57858 2.66502 1.25225 -1.78733 -2.71422 0.52939 0.01455 3.04937 -3.03841 -0.00358 3.13782 -0.00678 -0.00264 3.13595 -3.13810 0.01029 0.00230 -3.13249 0.00086 3.14101 -3.13776 0.00240 1.06535 -3.13784 -1.05828 -2.07931 0.00068 2.08024 -0.00014 -3.14046 3.13451 -0.00581 0.00125 3.14109 -3.13889 0.00095 -0.00162 -3.14145 3.13868 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.007117 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.132622e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 14 14 15 15 16 16 17 17 18 18 18 19 19 20 8 9 13 28 12 13 12 14 27 7 8 12 21 9 13 22 10 23 11 24 11 25 26 15 16 17 18 19 29 20 30 31 32 33 20 34 35 1.4929 1.4998 1.4041 0.9961 1.2681 1.25 1.393 1.427 1.0221 1.5611 1.5987 1.5319 1.103 1.5858 1.5163 1.1083 1.5315 1.0973 1.529 1.0956 1.3604 1.0904 1.0908 1.4317 1.4197 1.4134 1.5208 1.4107 1.0912 1.4135 1.0966 1.1092 1.1022 1.109 1.4119 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 13 12 12 14 7 7 7 8 8 12 6 6 6 9 9 13 1 1 1 6 6 10 1 1 1 7 7 11 8 8 11 9 9 10 3 3 5 2 2 4 5 5 15 14 14 17 14 14 19 15 15 20 15 15 15 31 31 32 16 16 20 17 17 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 28 14 27 27 8 12 21 12 21 21 9 13 22 13 22 22 6 10 23 10 23 23 7 11 24 11 24 24 11 25 25 10 26 26 5 6 6 4 7 7 15 16 16 17 18 18 19 29 29 20 30 30 31 32 33 32 33 33 20 34 34 19 35 35 94.5329 108.8468 129.2516 115.3034 115.4091 100.8797 113.353 109.8455 114.2648 107.0949 110.8364 102.0841 115.7692 109.2614 111.3062 110.7384 107.621 98.8974 102.3955 110.3485 108.949 115.2688 118.4293 100.4919 102.0266 110.605 106.4535 115.1629 119.6713 105.8238 125.3001 128.6652 105.946 125.1375 128.6177 124.3764 122.1879 113.4105 121.6076 112.6793 125.671 117.3305 122.1283 120.5412 118.2478 121.3476 120.4044 119.6772 119.1343 121.1873 121.619 118.6659 119.7151 112.3527 110.5283 112.2207 106.7948 107.8014 106.8354 120.6105 119.1737 120.2157 119.3042 120.125 120.5708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 28 28 14 14 27 27 12 12 27 27 8 8 8 12 12 12 21 21 21 7 7 7 12 12 12 21 21 21 7 7 8 8 21 21 6 6 6 13 13 13 22 22 22 6 6 9 9 22 22 1 1 6 6 23 23 1 1 7 7 24 24 8 8 25 25 5 5 16 16 5 5 15 15 14 14 18 18 14 14 14 17 17 17 14 14 29 29 15 15 30 30 16 16 34 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 8 8 8 9 9 9 13 13 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 10 23 7 11 24 4 7 3 6 3 6 15 16 15 16 9 13 22 9 13 22 9 13 22 1 10 23 1 10 23 1 10 23 3 5 3 5 3 5 1 11 24 1 11 24 1 11 24 2 4 2 4 2 4 11 25 11 25 11 25 10 26 10 26 10 26 9 26 9 26 17 18 17 18 19 29 19 29 20 30 20 30 31 32 33 31 32 33 20 34 20 34 19 35 19 35 17 35 17 62.2842 -49.489 -176.4585 -59.6304 49.8796 178.2557 -1.0605 176.7073 -0.5139 177.6906 177.1828 -4.6126 177.9374 -2.1384 0.2426 -179.8331 4.4418 125.5043 -112.8428 127.0439 -111.8936 9.7594 -108.3637 12.6988 134.3518 -41.106 65.3615 -158.6934 -163.0713 -56.6039 79.3413 73.7784 -179.7542 -43.8091 -27.6881 154.0629 87.1555 -91.0935 -151.7424 30.0086 33.3807 -72.62 152.225 -90.7244 163.2749 28.1199 149.5987 43.598 -91.557 29.43 -152.9102 145.3934 -36.9467 -93.0954 84.5644 31.9808 -152.9183 -72.0763 103.0247 153.5705 -31.3286 -33.1102 152.7183 71.7849 -102.3866 -155.4877 30.3408 0.787 174.6856 -174.0917 -0.1931 179.7865 -0.3846 -0.139 179.6899 -179.7989 0.5805 0.1229 -179.4977 0.0431 179.9695 -179.7874 0.139 60.9479 -179.8705 -60.7243 -119.2269 -0.0453 119.1009 -0.0085 -179.9355 179.6042 -0.3229 0.0685 179.9751 -179.8571 0.0494 -0.0863 -179.9925 179.84 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 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-1065.7000 -874.8696 133.5983 2.4988 -69.3756 36.1847 -64.2788 21.2372 -1404.2704 -1130.6735 -283.5651 3.2668 -72.2420 -25.3007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:18,20,19,17,16,10,11,15,14,8,9,6,7,12,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,19.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s3s5s6;s2s4s7;s5;s14;s14;s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s11;s5;s2;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.987866 0.000000 4.416958 4.215262 0.000000 3.716665 2.318171 5.143682 0.000000 4.599802 4.183352 2.354445 5.850077 0.000000 2.350079 2.823074 2.454494 3.754799 2.446045 0.000000 2.372873 2.431547 2.910254 2.464140 3.781051 1.561098 0.000000 1.492924 4.158727 3.365348 4.523828 3.369001 1.598676 2.436166 0.000000 1.499839 3.734884 3.908754 2.962446 4.817369 2.447107 1.585809 2.198242 0.000000 2.357123 5.109612 3.206058 5.093148 4.029420 2.547841 2.883082 1.531532 2.309068 0.000000 2.354399 4.907773 3.578498 4.327543 4.862337 2.940347 2.495264 2.309267 1.529046 1.360450 0.000000 3.756948 3.586286 1.268090 4.840555 1.393034 1.531934 2.584531 2.629732 3.641702 3.041443 3.638702 0.000000 3.167097 1.404141 4.067065 1.250009 4.604726 2.606559 1.516251 3.630400 2.561475 4.333764 3.836360 3.642761 0.000000 5.980063 5.366607 3.012499 7.131526 1.426977 3.839064 5.080394 4.669055 6.140847 5.112672 6.006701 2.548001 5.889405 0.000000 6.857520 6.145325 4.418597 8.104361 2.441718 4.842047 6.197830 5.579474 7.236360 6.219945 7.205876 3.784050 6.856992 1.431696 0.000000 6.716502 6.095168 2.919249 7.669248 2.491274 4.568318 5.560763 5.382532 6.615207 5.453427 6.245987 3.066172 6.477131 1.419663 2.476061 0.000000 8.211783 7.411025 5.390339 9.390432 3.729353 6.170511 7.471801 6.886362 8.528824 7.381956 8.383559 4.980506 8.146925 2.441868 1.413358 2.822120 0.000000 6.632451 5.974715 5.193744 8.008444 2.878177 4.875241 6.314811 5.511769 7.272065 6.464928 7.469347 4.248255 6.794778 2.574454 1.520759 3.876390 2.546740 0.000000 8.098286 7.372576 4.274584 9.024928 3.768545 5.964973 6.963357 6.733260 8.018822 6.761951 7.589874 4.473455 7.836945 2.447161 2.845649 1.410685 2.438242 4.366336 0.000000 8.769141 7.961483 5.349526 9.813096 4.258933 6.656204 7.814918 7.395340 8.884651 7.629905 8.565465 5.273237 8.589329 2.832586 2.467837 2.451930 1.413479 3.857027 1.411918 0.000000 2.656502 2.410567 3.304845 3.783755 2.560024 1.102961 2.196046 2.192928 3.104225 3.481566 3.890161 2.182973 2.628587 3.966783 4.701756 4.948450 6.092427 4.427020 6.285168 6.778676 0.000000 3.309773 2.944344 2.389191 2.933180 3.902829 2.192435 1.108278 3.130585 2.233327 3.124603 2.614918 2.567724 2.131828 5.014333 6.273752 5.213911 7.431802 6.641509 6.578897 7.577680 2.997284 0.000000 2.138264 4.777947 4.021865 5.386995 3.418851 2.292915 3.427412 1.097297 3.215070 2.269312 3.284288 3.113567 4.467293 4.626913 5.301647 5.510095 6.605281 5.042500 6.774326 7.256437 2.510876 4.155536 0.000000 2.146231 4.032562 4.854392 2.600853 5.826610 3.413068 2.278698 3.214182 1.095561 3.295736 2.279632 4.645552 2.698387 7.163110 8.247858 7.626883 9.552467 8.229084 9.031648 9.913228 3.908982 2.843747 4.154201 0.000000 3.374854 5.996182 3.357791 6.128642 4.168853 3.297163 3.829119 2.337658 3.381860 1.090414 2.212116 3.359852 5.318286 5.010116 6.102964 5.193920 7.134101 6.495332 6.389742 7.272321 4.227075 3.895473 2.731313 4.342140 0.000000 3.372123 5.647851 4.038983 4.808653 5.673224 3.895684 3.237595 3.382950 2.334025 2.212015 1.090795 4.388552 4.488378 6.706261 7.982136 6.745775 9.081204 8.377522 8.035789 9.120010 4.887893 3.051085 4.329552 2.742574 2.722496 0.000000 4.413046 4.029586 3.219125 5.813010 1.022115 2.487388 3.943678 3.306179 4.903471 4.302175 5.164865 2.049975 4.581666 2.081498 2.546848 3.374165 3.953519 2.390838 4.528281 4.767378 2.187462 4.322757 3.135625 5.869133 4.556813 6.090785 0.000000 4.727003 0.996129 5.150687 2.384246 5.088790 3.802482 3.289076 5.068634 4.464201 6.035491 5.736829 4.563681 1.966611 6.210001 6.898647 6.941029 8.130338 6.646129 8.167822 8.708112 3.309283 3.757519 5.659457 4.565948 6.954316 6.427792 4.877886 0.000000 6.367684 5.858584 2.187198 7.174649 2.721823 4.281758 5.038471 5.094674 6.052908 4.932152 5.572765 2.759539 6.046255 2.171281 3.457356 1.091167 3.913161 4.743958 2.185151 3.446430 4.867407 4.523809 5.417523 7.030572 4.682411 5.946845 3.727370 6.727528 0.000000 8.966598 8.130830 6.428748 10.191697 4.603747 7.003734 8.354291 7.673781 9.396440 8.271075 9.312987 5.923195 8.952339 3.433950 2.164951 3.918700 1.096581 2.731491 3.432290 2.176473 6.805490 8.391604 7.285797 10.411197 8.030688 10.056255 4.644632 8.794610 5.009726 0.000000 6.028881 6.023897 5.196489 7.875831 2.889955 4.566613 6.091139 4.902350 6.835877 5.898009 6.991110 4.154913 6.683310 2.924272 2.196837 4.263723 3.289975 1.109211 4.902088 4.521612 4.133717 6.533591 4.267063 7.805092 5.907705 7.942746 2.242411 6.752647 5.018982 3.501675 0.000000 7.647038 6.933357 6.252807 9.020668 3.964503 5.962915 7.400611 6.547690 8.346478 7.509517 8.546774 5.343216 7.822808 3.481103 2.168660 4.644641 2.629207 1.102187 4.856691 4.041537 5.464778 7.735603 6.000682 9.293528 7.493822 9.458875 3.485146 7.537221 5.605737 2.347410 1.775294 0.000000 6.376051 5.190802 5.161620 7.333809 2.890592 4.582924 5.905613 5.432283 6.976925 6.529467 7.386866 4.137910 6.157382 2.920680 2.195044 4.257680 3.287657 1.109008 4.896008 4.517381 3.955088 6.290528 5.073439 7.853778 6.736949 8.321639 2.245758 5.765585 5.009917 3.500658 1.792315 1.775598 0.000000 8.772733 8.060750 4.695940 9.577279 4.653892 6.671264 7.523216 7.420158 8.550995 7.258161 8.001428 5.144897 8.436994 3.435975 3.941164 2.167235 3.434924 5.461861 1.095531 2.179581 7.103324 7.001587 7.550008 9.538987 6.816623 8.314182 5.494401 8.848812 2.509871 4.342615 5.978176 5.932060 5.970894 0.000000 9.854352 9.003268 6.364121 10.871181 5.353924 7.748795 8.889675 8.468422 9.959887 8.656838 9.597769 6.353063 9.654222 3.927704 3.455126 3.445850 2.179685 4.725950 2.183039 1.095131 7.869387 8.615831 8.308575 10.988848 8.243582 10.113922 5.841965 9.723105 4.356143 2.506679 5.413919 4.714042 5.409763 2.520240 0.000000 0.6814156 0.1768534 0.1669868 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= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9935 LenP2D= 32135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.77D-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= 222 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -934.638497702681 -934.555210912435 0.083286790245 -934.897802816375 -0.342591903940 -934.938996410121 -0.041193593746 -935.024792711223 -0.085796301102 -935.030828077157 -0.006035365934 -935.031399836680 -0.000571759523 -935.031501589446 -0.000101752766 -935.031515689751 -0.000014100306 -935.031590623526 -0.000074933775 -935.031590527015 0.000000096511 -935.031591017074 -0.000000490059 -935.031591152805 -0.000000135731 -935.031591175904 -0.000000023098 -935.031591177731 -0.000000001827 -935.031591177816 -0.000000000085 -935.031591177839 -0.000000000023 -935.031591178 17 9.315090264264e+02 -5.241024284349e+03 1.845940864204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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. 1.11788224e+00 -5.64410829e-01 8.25616922e-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 8 8 8 8 7 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 -0.014943635 -0.007981373 0.021051047 0.020762170 0.008705963 0.021927615 0.000304028 0.037226525 -0.059982487 -0.065263283 0.012768104 -0.019528086 0.006878348 0.002257418 -0.003346073 0.001254684 0.006731941 0.008212420 0.001849801 0.003170630 -0.012040470 -0.006146472 0.000410813 -0.006394102 0.005406379 -0.003874698 -0.002982998 0.007901403 -0.004815507 0.010335021 -0.013107285 0.005778529 0.000573853 0.003986713 -0.034527391 0.060123236 0.042848421 -0.009697757 0.010152726 -0.012424088 -0.003882222 0.005583975 0.000372509 -0.000463176 0.000923773 -0.008555106 0.008213525 -0.014126326 0.004651438 -0.000784852 0.001492271 -0.000849279 -0.004204154 0.008165548 0.002557410 0.003768924 -0.006278801 0.012235730 0.001700403 -0.003033776 0.000534200 -0.003665210 -0.009130122 -0.001987637 -0.004883070 0.009970000 0.005420955 -0.002613045 0.002277929 -0.001453654 0.003471267 -0.003243380 0.009948398 -0.005607406 -0.008971127 0.000034124 -0.000388149 -0.014146711 -0.003206685 0.000466871 -0.000156728 -0.001672080 -0.002290399 -0.004538354 0.002639568 -0.002561867 0.004256885 0.002145559 -0.002001346 0.003385239 -0.005074002 -0.005344701 0.000457008 0.002196317 0.000396388 -0.000900690 -0.004966664 0.001903715 0.004392544 0.000603612 0.001953503 -0.003300641 0.005118105 0.000661802 -0.001180220 0.065263283 0.014157129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.046251076212 -935.046495506779 -0.000244430567 -935.046489096611 0.000006410168 -935.046497274328 -0.000008177717 -935.046709224094 -0.000211949766 -935.046708788282 0.000000435812 -935.046709634024 -0.000000845742 -935.046709907331 -0.000000273307 -935.046709961232 -0.000000053901 -935.046709961495 -0.000000000263 -935.046709961638 -0.000000000143 -935.046709961692 -0.000000000055 -935.046709961718 -0.000000000025 -935.046709962 13 9.306149910283e+02 -5.206731668315e+03 1.829313976173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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. (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 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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 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 N 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-0.000017314 0.000017518 0.000008919 -0.000002352 -0.000033265 -0.000001280 0.000022689 -0.000018146 -0.000041086 -0.000019543 0.000043054 0.000064907 -0.000056073 0.000024966 0.000045401 0.000006334 -0.000044376 -0.000002396 0.000006319 0.000011113 0.000010925 0.000054242 0.000004457 0.000029315 -0.000006651 0.000034022 0.000004078 0.000004478 -0.000016414 0.000002199 -0.000002899 0.000010208 -0.000000709 -0.000010115 0.000012184 -0.000018353 -0.000008980 -0.000000781 0.000004625 -0.000001854 -0.000011307 0.000000265 -0.000004681 -0.000001814 -0.000008632 0.000005960 0.000001489 -0.000010659 0.000005778 0.000028658 0.000003580 -0.000000430 -0.000006305 0.000006942 0.000005786 0.000001479 -0.000002606 0.000017228 -0.000016612 0.000009363 -0.000014999 0.000001129 -0.000004324 0.000001019 0.000008411 -0.000011258 -0.000005857 0.000010379 -0.000003868 0.000004287 -0.000001799 0.000003748 0.000003055 -0.000000233 -0.000002845 -0.000006944 0.000009844 -0.000010729 -0.000006510 -0.000004687 -0.000002795 0.000001022 0.000005395 -0.000014655 -0.000002599 0.000002086 0.000000267 0.000002374 -0.000000315 -0.000003469 -0.000002901 258.16479999999984 AuxInfo=1/0/N:18,20,19,17,16,10,11,15,14,8,9,6,7,12,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,19.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s3s5s6;s2s4s7;s5;s14;s14;s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s11;s5;s2;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000245789 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:18,20,19,17,16,10,11,15,14,8,9,6,7,12,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,19.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s3s5s6;s2s4s7;s5;s14;s14;s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s11;s5;s2;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11108.inp" -scrdir="/scratch/" chk=000245789-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 000245789 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000057 0.096597 0.029184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.434074e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.7559940794 230 540 230 72 72 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 35 35 35 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 0 258.16479999999984 AuxInfo=1/0/N:18,20,19,17,16,10,11,15,14,8,9,6,7,12,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,19.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s3s5s6;s2s4s7;s5;s14;s14;s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s11;s5;s2;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.987866 0.000000 4.416957 4.215262 0.000000 3.716665 2.318172 5.143681 0.000000 4.599802 4.183351 2.354445 5.850077 0.000000 2.350078 2.823074 2.454493 3.754799 2.446045 0.000000 2.372872 2.431547 2.910254 2.464140 3.781051 1.561097 0.000000 1.492925 4.158727 3.365347 4.523829 3.369001 1.598677 2.436167 0.000000 1.499838 3.734884 3.908753 2.962446 4.817369 2.447107 1.585810 2.198242 0.000000 2.357123 5.109613 3.206057 5.093148 4.029420 2.547841 2.883083 1.531531 2.309068 0.000000 2.354398 4.907773 3.578497 4.327543 4.862337 2.940346 2.495265 2.309266 1.529045 1.360450 0.000000 3.756947 3.586285 1.268089 4.840554 1.393034 1.531933 2.584530 2.629732 3.641702 3.041443 3.638702 0.000000 3.167097 1.404141 4.067065 1.250009 4.604726 2.606559 1.516251 3.630401 2.561476 4.333765 3.836360 3.642760 0.000000 5.980063 5.366607 3.012499 7.131526 1.426977 3.839063 5.080393 4.669054 6.140846 5.112672 6.006700 2.548001 5.889405 0.000000 6.857520 6.145325 4.418597 8.104362 2.441719 4.842047 6.197830 5.579474 7.236360 6.219945 7.205876 3.784050 6.856992 1.431697 0.000000 6.716502 6.095168 2.919250 7.669249 2.491274 4.568318 5.560764 5.382531 6.615207 5.453428 6.245988 3.066172 6.477131 1.419662 2.476061 0.000000 8.211783 7.411025 5.390339 9.390432 3.729354 6.170510 7.471801 6.886362 8.528825 7.381956 8.383559 4.980506 8.146925 2.441869 1.413358 2.822119 0.000000 6.632450 5.974715 5.193744 8.008443 2.878177 4.875241 6.314811 5.511769 7.272065 6.464928 7.469347 4.248255 6.794777 2.574455 1.520760 3.876390 2.546741 0.000000 8.098286 7.372576 4.274585 9.024929 3.768545 5.964974 6.963358 6.733260 8.018823 6.761951 7.589875 4.473456 7.836946 2.447162 2.845649 1.410685 2.438242 4.366337 0.000000 8.769141 7.961483 5.349526 9.813096 4.258933 6.656204 7.814918 7.395340 8.884652 7.629905 8.565465 5.273238 8.589329 2.832586 2.467836 2.451930 1.413479 3.857027 1.411918 0.000000 2.656502 2.410567 3.304845 3.783754 2.560024 1.102960 2.196045 2.192928 3.104224 3.481566 3.890160 2.182972 2.628587 3.966783 4.701756 4.948450 6.092427 4.427020 6.285169 6.778676 0.000000 3.309773 2.944344 2.389190 2.933181 3.902829 2.192434 1.108278 3.130585 2.233328 3.124603 2.614918 2.567723 2.131828 5.014332 6.273752 5.213911 7.431802 6.641509 6.578897 7.577681 2.997283 0.000000 2.138263 4.777947 4.021864 5.386994 3.418851 2.292915 3.427411 1.097296 3.215069 2.269311 3.284287 3.113567 4.467292 4.626912 5.301647 5.510095 6.605281 5.042501 6.774327 7.256437 2.510876 4.155535 0.000000 2.146231 4.032563 4.854391 2.600852 5.826610 3.413068 2.278698 3.214183 1.095561 3.295736 2.279632 4.645551 2.698387 7.163109 8.247858 7.626883 9.552467 8.229084 9.031648 9.913228 3.908982 2.843747 4.154201 0.000000 3.374854 5.996183 3.357790 6.128643 4.168853 3.297163 3.829120 2.337658 3.381860 1.090414 2.212116 3.359852 5.318287 5.010116 6.102964 5.193920 7.134101 6.495333 6.389742 7.272321 4.227075 3.895473 2.731313 4.342140 0.000000 3.372124 5.647851 4.038982 4.808653 5.673224 3.895684 3.237596 3.382950 2.334026 2.212016 1.090796 4.388551 4.488378 6.706260 7.982136 6.745775 9.081203 8.377522 8.035789 9.120010 4.887893 3.051085 4.329552 2.742574 2.722496 0.000000 4.413046 4.029586 3.219124 5.813010 1.022115 2.487388 3.943678 3.306179 4.903471 4.302175 5.164864 2.049975 4.581665 2.081499 2.546848 3.374165 3.953519 2.390838 4.528282 4.767378 2.187462 4.322756 3.135625 5.869133 4.556813 6.090785 0.000000 4.727003 0.996129 5.150687 2.384246 5.088790 3.802482 3.289076 5.068635 4.464201 6.035492 5.736829 4.563681 1.966611 6.210001 6.898648 6.941029 8.130338 6.646129 8.167823 8.708112 3.309283 3.757519 5.659457 4.565948 6.954317 6.427792 4.877885 0.000000 6.367684 5.858585 2.187200 7.174650 2.721823 4.281758 5.038472 5.094674 6.052909 4.932152 5.572766 2.759539 6.046256 2.171281 3.457356 1.091167 3.913161 4.743959 2.185151 3.446430 4.867407 4.523809 5.417524 7.030572 4.682411 5.946845 3.727371 6.727528 0.000000 8.966598 8.130830 6.428748 10.191697 4.603748 7.003734 8.354291 7.673781 9.396440 8.271075 9.312987 5.923196 8.952339 3.433951 2.164951 3.918699 1.096581 2.731492 3.432290 2.176473 6.805491 8.391603 7.285798 10.411197 8.030688 10.056255 4.644632 8.794610 5.009725 0.000000 6.028880 6.023897 5.196488 7.875831 2.889955 4.566612 6.091139 4.902349 6.835876 5.898008 6.991109 4.154913 6.683310 2.924272 2.196838 4.263722 3.289975 1.109212 4.902088 4.521612 4.133717 6.533591 4.267062 7.805091 5.907704 7.942745 2.242411 6.752648 5.018982 3.501676 0.000000 7.647038 6.933357 6.252807 9.020668 3.964503 5.962915 7.400611 6.547689 8.346478 7.509517 8.546774 5.343217 7.822808 3.481104 2.168660 4.644640 2.629206 1.102187 4.856691 4.041537 5.464779 7.735603 6.000682 9.293528 7.493822 9.458875 3.485147 7.537221 5.605737 2.347410 1.775295 0.000000 6.376051 5.190802 5.161620 7.333809 2.890592 4.582924 5.905614 5.432283 6.976925 6.529467 7.386866 4.137911 6.157382 2.920681 2.195045 4.257680 3.287657 1.109007 4.896009 4.517381 3.955089 6.290528 5.073440 7.853778 6.736949 8.321639 2.245758 5.765585 5.009917 3.500659 1.792316 1.775598 0.000000 8.772733 8.060751 4.695941 9.577280 4.653892 6.671265 7.523217 7.420158 8.550996 7.258162 8.001429 5.144898 8.436995 3.435975 3.941164 2.167236 3.434924 5.461862 1.095531 2.179582 7.103325 7.001588 7.550009 9.538988 6.816624 8.314182 5.494402 8.848813 2.509871 4.342615 5.978177 5.932060 5.970895 0.000000 9.854351 9.003268 6.364122 10.871182 5.353924 7.748795 8.889676 8.468421 9.959887 8.656838 9.597769 6.353064 9.654222 3.927704 3.455126 3.445849 2.179685 4.725951 2.183039 1.095131 7.869387 8.615830 8.308575 10.988848 8.243581 10.113921 5.841965 9.723105 4.356142 2.506679 5.413919 4.714042 5.409764 2.520240 0.000000 C15H15NO4 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 0 258.16479999999984 AuxInfo=1/0/N:18,20,19,17,16,10,11,15,14,8,9,6,7,12,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,19.1/rA:35OOO1O1NCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s8;s9s10;s3s5s6;s2s4s7;s5;s14;s14;s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s11;s5;s2;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6814156 0.1768534 0.1669868 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= 11325 NPrTT= 58435 LenC2= 9935 LenP2D= 32135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.77D-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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -934.656935433240 -934.481656202227 0.175279231014 -934.888512182202 -0.406855979975 -934.961278003735 -0.072765821533 -935.039233099584 -0.077955095849 -935.045777051764 -0.006543952180 -935.046514195124 -0.000737143360 -935.046652214475 -0.000138019351 -935.046676676943 -0.000024462467 -935.046713064106 -0.000036387164 -935.046712895217 0.000000168889 -935.046713434998 -0.000000539781 -935.046713543103 -0.000000108105 -935.046713577089 -0.000000033986 -935.046713580202 -0.000000003112 -935.046713580406 -0.000000000205 -935.046713580433 -0.000000000026 -935.046713580463 -0.000000000030 -935.046713580 18 9.306149944228e+02 -5.206731888124e+03 1.829314186041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036419. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.62D+02 1.16D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.61D+02 2.98D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.65D-01 6.51D-02. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.87D-04 1.04D-03. 82 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.71D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.46D-12 2.67D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.45D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.696 2.723 144.599 6.136 21.855 140.595 435.747 9.129 246.854 31.237 72.932 283.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2865.500S 2018-01-31T22:46:17.000+01:00 -18.82067 -18.77499 -18.77470 -18.74977 -14.05370 -10.04711 -10.01646 -9.97351 -9.96660 -9.95809 -9.93831 -9.93773 -9.92640 -9.91626 -9.91570 -9.91355 -9.91009 -9.90718 -9.90626 -9.90226 -1.02574 -0.96658 -0.95995 -0.94497 -0.87470 -0.78023 -0.75728 -0.71807 -0.71102 -0.70085 -0.67652 -0.63585 -0.61618 -0.58998 -0.55990 -0.54237 -0.53055 -0.52214 -0.50630 -0.49741 -0.48588 -0.46940 -0.43960 -0.43252 -0.42933 -0.41490 -0.40828 -0.40353 -0.39502 -0.38894 -0.37696 -0.37442 -0.37028 -0.36413 -0.36076 -0.35870 -0.35520 -0.33870 -0.33386 -0.32161 -0.31643 -0.31075 -0.30766 -0.30556 -0.28403 -0.27585 -0.24272 -0.23858 -0.22548 -0.22000 -0.21188 -0.20138 -0.06501 -0.05799 -0.04583 -0.03885 -0.01109 0.02700 0.03592 0.04521 0.08040 0.08534 0.09612 0.09963 0.10751 0.11361 0.11734 0.12394 0.12741 0.13339 0.13418 0.13610 0.13829 0.14504 0.14733 0.15505 0.15773 0.16355 0.18023 0.18886 0.19441 0.20399 0.21289 0.21711 0.22979 0.23128 0.23998 0.24694 0.25383 0.25687 0.27096 0.27790 0.27983 0.28936 0.29642 0.29852 0.30328 0.31628 0.32350 0.32635 0.32969 0.34010 0.34663 0.34931 0.35230 0.35697 0.36693 0.36770 0.37582 0.38050 0.38457 0.38665 0.39054 0.39994 0.40535 0.40883 0.41543 0.43045 0.43629 0.44324 0.45467 0.46133 0.47539 0.48699 0.48904 0.49516 0.50525 0.51953 0.52694 0.53729 0.55489 0.57271 0.57874 0.59523 0.60812 0.61380 0.62148 0.64002 0.64300 0.65454 0.67102 0.67773 0.69894 0.70642 0.72035 0.75552 0.76305 0.79258 0.80258 0.82588 0.83201 0.84503 0.86608 0.87141 0.87572 0.90898 0.91592 0.92478 0.93577 0.95558 0.96560 0.99824 1.01178 1.01860 1.03069 1.05056 1.05462 1.05924 1.06414 1.07624 1.09226 1.11845 1.14109 1.15271 1.16048 1.20391 1.22552 1.23937 1.25988 1.33611 1.34730 1.37549 1.37650 1.44262 1.47306 1.52634 1.57544 1.69331 1.74298 1.77328 22.29483 22.34893 22.43484 22.47393 22.54235 22.55668 22.57791 22.58914 22.61610 22.63651 22.65527 22.66927 22.69049 22.69310 22.77945 31.50175 41.44115 41.52495 41.53112 41.57140 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 O O O O N 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 -0.231965 -0.420559 -0.248385 -0.229773 -0.454857 -0.343542 -0.214492 -0.170832 -0.239078 -0.212041 -0.203524 0.208277 0.150859 0.316335 0.265473 -0.343911 -0.382226 -0.846620 -0.235032 -0.247780 0.282848 0.322692 0.257919 0.291917 0.251916 0.256547 0.335267 0.384146 0.306661 0.229100 0.227145 0.247844 0.232342 0.228885 0.228447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.231965 -0.036413 -0.248385 -0.229773 -0.119590 -0.060695 0.108200 0.087088 0.052839 0.039874 0.053023 0.208277 0.150859 0.316335 0.265473 -0.037250 -0.153126 -0.139290 -0.006147 -0.019334 0.00000 1.26979180e+00 5.19938200e-01 7.20799506e-01 2.49695695e+02 2.72256027e+00 1.44599454e+02 6.13573113e+00 2.18548259e+01 1.40594764e+02 -0.6706 -0.0008 -0.0007 -0.0005 5.2234 7.3792 17.3176 29.7910 35.1543 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7410 29.7718 35.1440 73.7817 79.5635 87.8940 130.0596 148.3805 177.5045 189.4337 203.1325 237.4204 288.1268 300.3644 310.2292 357.1681 413.8665 423.6147 446.2874 477.0649 504.1147 529.5284 545.9849 557.2410 592.5962 618.9999 641.9214 650.1606 668.3768 704.8003 719.9294 730.7889 741.8850 770.1789 778.4165 800.0157 807.5904 826.0905 832.6590 868.9768 883.4237 899.7316 917.1934 926.7273 956.4914 962.8236 969.0910 977.3712 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