Gaussian 09 GINC-KIMIK2019 CBGUSER 000027376 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,4,3,6,5,16,14,13,15,8,7,12,11,10,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1CCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s7;s2s8;s9;s10s11;s11;s12;s13;s14s15;s15;s17;s3;s3;s4;s4;s5;s5;s6;s6;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1316.inp" -scrdir="/scratch/" chk=000027376.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000027376 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 9 10 4 5 19 20 6 21 22 7 23 24 8 25 26 8 9 10 11 12 12 13 14 15 27 16 28 16 17 29 18 30 31 32 33 34 1.2262 1.2261 1.5218 1.5292 1.0958 1.0975 1.5293 1.0958 1.0975 1.5094 1.0974 1.0967 1.5093 1.0974 1.0967 1.3434 1.4892 1.4893 1.4735 1.4734 1.3934 1.4007 1.4006 1.3951 1.0875 1.395 1.0869 1.3929 1.4919 1.0869 1.5263 1.0972 1.0973 1.0952 1.0945 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 1 1 7 2 2 8 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 15 15 15 18 18 30 17 17 17 32 32 33 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 9 9 7 10 10 7 11 11 8 12 12 12 13 13 11 14 14 15 27 27 16 28 28 16 17 17 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 110.8545 110.168 109.4862 109.6826 109.6638 106.9019 110.8523 110.1786 109.4933 109.6838 109.6471 106.902 113.6227 109.2023 108.068 108.3441 110.3119 107.0903 113.6243 109.1863 108.0688 108.3504 110.3153 107.0941 122.5153 116.1546 121.3291 122.53 116.1495 121.3197 121.3915 120.5035 118.1046 121.3847 120.5077 118.1073 120.564 119.5281 119.9079 120.5681 119.5303 119.9016 120.0419 120.615 119.343 120.0506 121.3145 118.6349 120.051 120.0013 119.9477 120.0471 119.2445 120.7084 112.3438 109.9755 109.9479 109.3793 109.3608 105.6094 111.2032 110.1932 111.1975 108.1125 107.9041 108.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 23 23 24 24 4 4 25 25 26 26 5 5 9 9 5 5 8 8 6 6 7 7 1 1 7 7 2 2 8 8 9 9 13 13 9 9 12 12 10 10 11 11 11 11 27 27 12 12 28 28 13 13 17 17 13 13 13 16 16 16 15 15 15 30 30 30 31 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 1 11 1 11 2 12 2 12 12 13 12 13 11 14 11 14 10 14 10 14 15 27 15 27 16 28 16 28 16 17 16 17 15 29 15 29 14 29 14 29 18 30 31 18 30 31 32 33 34 32 33 34 32 33 34 -59.077 179.3227 62.0211 179.3298 57.7294 -59.5721 62.0388 -59.5615 -176.8631 43.7386 -77.3305 166.5048 165.6164 44.5473 -71.6174 -77.2724 161.6586 45.4939 43.7142 -77.3525 166.4864 165.6045 44.5379 -71.6232 -77.2932 161.6402 45.479 -13.6737 165.9644 107.875 -72.487 -135.197 44.4411 -13.6509 166.0152 107.8829 -72.451 -135.1789 44.4872 -1.7953 178.5556 178.585 -1.0641 1.3893 -178.8322 -178.968 0.8105 1.3188 -178.9084 -179.0108 0.762 179.5265 -0.4727 -0.254 179.7468 179.5689 -0.4257 -0.206 179.7994 -0.0125 179.982 179.9866 -0.0188 -179.9826 -0.1202 0.0182 179.8806 -179.9969 0.0241 0.0086 -179.9705 -0.0072 -179.99 -179.8713 0.1458 0.0025 -179.8981 179.9821 0.0816 -0.0031 179.8959 179.9797 -0.1212 -90.0021 32.0791 147.9599 90.015 -147.9038 -32.0229 -60.1338 179.9999 60.1398 177.447 57.5807 -62.2793 62.2371 -57.6292 -177.4893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8831 LenP2D= 29110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.61D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00487 0.00590 0.00874 0.01004 0.01011 0.01124 0.01195 0.01232 0.01624 0.01645 0.01751 0.01885 0.02113 0.02116 0.02120 0.02159 0.02167 0.02571 0.03053 0.03266 0.04019 0.04266 0.04309 0.04963 0.05238 0.05548 0.05577 0.05594 0.05676 0.05964 0.07298 0.07955 0.08020 0.09260 0.09383 0.09413 0.09614 0.11586 0.12204 0.12805 0.15527 0.15896 0.16000 0.16000 0.16001 0.16050 0.18575 0.18804 0.20113 0.22233 0.22466 0.23456 0.24293 0.24598 0.24981 0.24997 0.24999 0.25000 0.25612 0.28364 0.28621 0.29138 0.29727 0.30825 0.31248 0.31507 0.32505 0.33472 0.33597 0.33902 0.33961 0.33971 0.33973 0.33991 0.34051 0.34062 0.34147 0.34176 0.34215 0.34253 0.34314 0.34567 0.34777 0.35126 0.35174 0.35181 0.41276 0.41892 0.45195 0.45885 0.46261 0.47501 0.53194 0.75030 0.92686 RFO step: Lambda=-1.24275442D-06. 1 2 3 0.00094305 0.00000182 0.00000000 0.00000130 0.00000067 0.00000067 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 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 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 2.40976 2.41065 2.91843 2.91656 2.08939 2.09448 2.91518 2.08939 2.09441 2.86749 2.09779 2.08962 2.86624 2.09786 2.08945 2.61015 2.82777 2.82937 2.82634 2.81858 2.68766 2.67054 2.67409 2.67667 2.07125 2.66204 2.06875 2.68836 2.87247 2.07248 2.93616 2.09026 2.09112 2.08827 2.08814 2.08774 1.93015 1.93294 1.90504 1.91409 1.91313 1.86737 1.92950 1.93190 1.90551 1.91485 1.91347 1.86752 1.97162 1.92404 1.94955 1.88862 1.89803 1.82533 1.97024 1.92399 1.95040 1.88935 1.89781 1.82552 2.13896 2.03097 2.11325 2.13828 2.03061 2.11430 2.09790 2.11438 2.07089 2.09712 2.11660 2.06944 2.09618 2.09310 2.09390 2.10210 2.09771 2.08332 2.11335 2.05953 2.11030 2.09738 2.06416 2.12164 2.06449 2.10997 2.10819 2.11392 2.08977 2.07948 1.95487 1.91698 1.91776 1.90163 1.90239 1.86805 1.93797 1.93105 1.93569 1.88804 1.88098 1.88824 -1.06963 3.08808 1.03674 3.08790 0.96243 -1.08891 1.03642 -1.08905 -3.14040 0.78318 -1.33211 2.92960 2.91989 0.80460 -1.21687 -1.31805 2.84985 0.82838 0.79432 -1.32091 2.94009 2.92981 0.81457 -1.20761 -1.30729 2.86065 0.83847 -0.25131 2.89366 1.88393 -1.25429 -2.42610 0.71886 -0.26259 2.88043 1.87219 -1.26797 -2.43736 0.70567 -0.01663 3.12346 3.12143 -0.02166 0.00327 -3.13302 -3.13501 0.01189 0.00441 -3.12911 -3.13577 0.01389 -3.13022 0.00945 0.00601 -3.13750 -3.12935 0.00097 0.00408 3.13440 -0.01343 3.13934 3.13008 -0.00033 -3.13833 0.00687 0.00135 -3.13664 -3.13077 0.00539 -0.00033 3.13583 -0.00166 3.10524 3.13622 -0.04007 0.00000 3.13552 -3.13598 -0.00045 0.00099 -3.13458 -3.10594 0.04168 -1.55325 0.56233 2.61285 1.55278 -2.61483 -0.56431 -1.04694 3.13950 1.04400 3.11184 1.01509 -1.08041 1.07898 -1.01776 -3.11326 -0.00007 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00006 0.00001 -0.00005 -0.00003 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 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 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00006 -0.00005 0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 -0.00005 0.00003 0.00000 -0.00002 -0.00006 -0.00003 -0.00007 0.00002 -0.00001 0.00003 0.00006 0.00006 0.00010 0.00010 -0.00003 0.00007 -0.00006 0.00015 -0.00008 0.00011 -0.00011 -0.00008 -0.00010 0.00005 0.00003 -0.00013 -0.00015 0.00010 0.00008 -0.00007 -0.00005 -0.00005 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -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 -0.00001 0.00001 0.00001 0.00001 0.00029 0.00026 -0.00005 -0.00010 0.00008 0.00003 -0.00013 0.00009 0.00002 -0.00002 0.00010 0.00024 -0.00004 0.00009 0.00028 0.00006 -0.00008 -0.00013 0.00015 0.00014 0.00012 -0.00017 -0.00007 0.00019 0.00015 -0.00002 0.00008 0.00014 0.00019 0.00009 -0.00007 0.00005 0.00005 0.00008 0.00007 0.00007 -0.00009 -0.00002 0.00021 -0.00007 -0.00026 0.00023 -0.00005 -0.00003 0.00021 -0.00011 -0.00022 0.00020 -0.00027 0.00035 0.00059 0.00013 -0.00025 -0.00058 -0.00019 0.00044 0.00051 0.00011 -0.00028 -0.00063 0.00001 -0.00004 0.00003 0.00010 -0.00014 0.00004 -0.00023 0.00023 0.00001 -0.00029 0.00030 0.00000 -0.00006 0.00001 0.00005 -0.00002 0.00009 -0.00008 0.00014 -0.00055 0.00041 0.00001 -0.00062 0.00061 -0.00029 0.00006 0.00022 0.00017 0.00008 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0.00135 0.00125 0.00208 0.00163 0.00129 0.00212 0.00167 -0.00042 -0.00023 -0.00114 -0.00096 0.00003 0.00022 -0.00209 -0.00246 -0.00330 -0.00367 -0.00184 -0.00221 0.00180 0.00219 0.00161 0.00200 0.00023 -0.00083 0.00041 -0.00065 0.00154 -0.00169 0.00117 -0.00206 -0.00171 -0.00124 -0.00064 -0.00016 -0.00252 -0.00171 0.00075 0.00156 0.00054 -0.00026 0.00006 -0.00074 -0.00045 -0.00058 0.00003 -0.00010 0.00009 -0.00054 0.00088 0.00025 0.00053 0.00064 0.00066 0.00078 -0.00032 -0.00006 0.00032 0.00058 -0.00038 -0.00064 -0.00051 -0.00076 -0.00031 -0.00001 -0.00053 -0.00017 0.00013 -0.00039 0.00003 0.00012 0.00016 -0.00053 -0.00043 -0.00040 0.00044 0.00053 0.00057 0.00017 0.00023 0.00014 -0.00015 -0.00011 -0.00003 -0.00015 -0.00013 -0.00002 -0.00006 -0.00003 -0.00019 -0.00005 -0.00001 -0.00023 0.00010 -0.00037 -0.00035 -0.00042 -0.00047 -0.00004 0.00014 0.00010 -0.00027 -0.00014 -0.00014 -0.00008 -0.00008 -0.00022 -0.00009 0.00014 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 0.00012 -0.00024 0.00013 0.00027 -0.00018 -0.00019 0.00012 -0.00021 0.00019 0.00023 -0.00013 0.00021 -0.00030 -0.00027 -0.00017 0.00018 0.00037 0.00001 -0.00048 -0.00010 -0.00012 0.00024 0.00049 -0.00006 0.00020 -0.00014 -0.00017 0.00034 -0.00017 0.00001 -0.00029 0.00029 0.00000 -0.00028 0.00031 -0.00013 0.00015 -0.00001 -0.00012 0.00008 0.00004 -0.00016 0.00035 -0.00019 -0.00004 0.00032 -0.00028 0.00026 -0.00001 -0.00025 -0.00009 0.00001 0.00008 -0.00011 0.00027 0.00021 -0.00005 -0.00005 -0.00028 -0.00006 0.00007 -0.00004 -0.00003 0.00009 -0.00003 -0.00011 -0.00030 -0.00008 -0.00029 -0.00048 -0.00026 0.00001 -0.00017 0.00004 -0.00017 0.00013 0.00001 0.00000 0.00030 0.00018 0.00002 0.00031 0.00020 0.00095 0.00145 0.00120 0.00110 0.00159 0.00135 0.00119 0.00168 0.00144 -0.00028 -0.00096 -0.00065 -0.00133 -0.00021 -0.00089 -0.00145 -0.00246 -0.00214 -0.00315 -0.00151 -0.00252 0.00109 0.00215 0.00180 0.00286 0.00273 -0.00078 0.00206 -0.00145 0.00462 -0.00239 0.00361 -0.00339 -0.00293 -0.00328 0.00062 0.00027 -0.00454 -0.00479 0.00254 0.00229 -0.00124 -0.00099 -0.00089 -0.00065 0.00069 0.00031 0.00034 -0.00004 0.00082 0.00031 0.00057 0.00006 0.00004 0.00005 0.00043 0.00045 -0.00019 -0.00017 0.00033 0.00035 -0.00012 -0.00014 -0.00013 -0.00015 -0.00018 -0.00013 -0.00019 -0.00016 -0.00011 -0.00017 0.00002 0.00006 0.00007 -0.00022 -0.00018 -0.00017 0.00018 0.00021 0.00023 2.40992 2.41087 2.91857 2.91641 2.08928 2.09445 2.91503 2.08926 2.09439 2.86743 2.09776 2.08943 2.86620 2.09784 2.08921 2.61025 2.82740 2.82902 2.82591 2.81811 2.68762 2.67068 2.67419 2.67639 2.07112 2.66190 2.06866 2.68827 2.87225 2.07239 2.93631 2.09017 2.09103 2.08817 2.08806 2.08764 1.93006 1.93306 1.90480 1.91422 1.91340 1.86719 1.92931 1.93202 1.90530 1.91504 1.91370 1.86739 1.97183 1.92374 1.94928 1.88845 1.89821 1.82571 1.97026 1.92351 1.95030 1.88922 1.89805 1.82601 2.13890 2.03117 2.11311 2.13810 2.03095 2.11413 2.09791 2.11409 2.07118 2.09712 2.11631 2.06975 2.09605 2.09325 2.09389 2.10197 2.09779 2.08336 2.11319 2.05988 2.11011 2.09734 2.06448 2.12136 2.06476 2.10996 2.10794 2.11383 2.08978 2.07956 1.95477 1.91725 1.91797 1.90158 1.90234 1.86777 1.93792 1.93112 1.93565 1.88800 1.88107 1.88822 -1.06974 3.08779 1.03666 3.08761 0.96196 -1.08917 1.03643 -1.08923 -3.14036 0.78301 -1.33198 2.92962 2.91989 0.80490 -1.21669 -1.31803 2.85016 0.82858 0.79528 -1.31947 2.94129 2.93091 0.81617 -1.20626 -1.30611 2.86234 0.83991 -0.25159 2.89270 1.88328 -1.25562 -2.42631 0.71798 -0.26404 2.87797 1.87005 -1.27113 -2.43887 0.70314 -0.01555 3.12561 3.12323 -0.01880 0.00600 -3.13381 -3.13294 0.01044 0.00903 -3.13150 -3.13216 0.01050 -3.13315 0.00617 0.00663 -3.13722 -3.13389 -0.00382 0.00663 3.13670 -0.01467 3.13835 3.12919 -0.00097 -3.13764 0.00718 0.00169 -3.13668 -3.12996 0.00569 0.00024 3.13589 -0.00162 3.10529 3.13666 -0.03962 -0.00020 3.13535 -3.13565 -0.00010 0.00087 -3.13471 -3.10608 0.04153 -1.55343 0.56220 2.61266 1.55262 -2.61494 -0.56448 -1.04692 3.13956 1.04407 3.11162 1.01491 -1.08058 1.07916 -1.01755 -3.11304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000035 0.005736 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.481311e-06 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 9 10 4 5 19 20 6 21 22 7 23 24 8 25 26 8 9 10 11 12 12 13 14 15 27 16 28 16 17 29 18 30 31 32 33 34 1.2752 1.2757 1.5444 1.5434 1.1057 1.1083 1.5426 1.1057 1.1083 1.5174 1.1101 1.1058 1.5167 1.1101 1.1057 1.3812 1.4964 1.4972 1.4956 1.4915 1.4222 1.4132 1.4151 1.4164 1.0961 1.4087 1.0947 1.4226 1.52 1.0967 1.5538 1.1061 1.1066 1.1051 1.105 1.1048 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 1 1 7 2 2 8 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 15 15 15 18 18 30 17 17 17 32 32 33 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 9 9 7 10 10 7 11 11 8 12 12 12 13 13 11 14 14 15 27 27 16 28 28 16 17 17 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 110.5897 110.7495 109.1509 109.6691 109.6142 106.9924 110.5524 110.69 109.1777 109.7127 109.6339 107.0012 112.9656 110.2395 111.701 108.2099 108.7488 104.5837 112.8866 110.2366 111.7497 108.2515 108.7367 104.5947 122.5535 116.366 121.0802 122.5143 116.3454 121.1403 120.2011 121.145 118.6532 120.1559 121.272 118.5705 120.1024 119.9258 119.9717 120.4413 120.1899 119.3657 121.0862 118.0023 120.9112 120.1708 118.2675 121.5609 118.2868 120.8923 120.7905 121.1187 119.7349 119.1455 112.0059 109.8348 109.8798 108.9555 108.999 107.0315 111.0377 110.6409 110.907 108.1765 107.7722 108.1884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 23 23 24 24 4 4 25 25 26 26 5 5 9 9 5 5 8 8 6 6 7 7 1 1 7 7 2 2 8 8 9 9 13 13 9 9 12 12 10 10 11 11 11 11 27 27 12 12 28 28 13 13 17 17 13 13 13 16 16 16 15 15 15 30 30 30 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 1 11 1 11 2 12 2 12 12 13 12 13 11 14 11 14 10 14 10 14 15 27 15 27 16 28 16 28 16 17 16 17 15 29 15 29 14 29 14 29 18 30 31 18 30 31 32 33 34 32 33 34 32 33 -61.2855 176.9341 59.4006 176.9237 55.1433 -62.3902 59.3823 -62.3982 -179.9317 44.8728 -76.3243 167.854 167.2973 46.1002 -69.7215 -75.5187 163.2842 47.4625 45.5113 -75.6828 168.4545 167.8658 46.6716 -69.1911 -74.9025 163.9034 48.0407 -14.3989 165.7944 107.9412 -71.8655 -139.0055 41.1879 -15.0455 165.0365 107.2684 -72.6496 -139.6504 40.4316 -0.953 178.9612 178.8448 -1.2411 0.1871 -179.509 -179.6226 0.6813 0.2528 -179.285 -179.6664 0.7958 -179.3486 0.5415 0.3446 -179.7654 -179.2984 0.0557 0.234 179.5881 -0.7695 179.8711 179.3406 -0.0188 -179.8129 0.3938 0.0773 -179.716 -179.3801 0.3085 -0.0191 179.6696 -0.095 177.9169 179.6923 -2.2959 -0.0002 179.6523 -179.6784 -0.0259 0.0565 -179.5981 -177.9575 2.388 -88.9945 32.2193 149.7053 88.9675 -149.8187 -32.3328 -59.9853 179.8803 59.8169 178.2951 58.1606 -61.9028 61.8212 -58.3133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 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4.092012 2.163098 2.704747 1.106575 2.181312 10.601090 9.878378 10.794044 9.791286 8.618166 8.499047 9.139705 8.902475 3.762724 4.813935 2.498852 1.779050 0.000000 6.357967 7.032424 9.643142 9.911108 8.521961 8.817124 7.263116 7.420341 6.078286 6.460155 4.849630 5.083959 3.823077 4.375151 2.818899 3.206400 2.206367 1.105067 10.590558 9.531619 10.843703 10.196761 8.975773 8.371625 8.900571 9.138724 4.169808 5.036145 3.074733 3.106476 2.545319 0.000000 6.696559 8.383270 10.494742 10.885988 9.211606 9.946915 8.083640 8.472122 6.719228 7.662118 5.646983 6.204222 4.346198 5.646828 3.504910 4.349946 2.201273 1.104998 11.349128 10.481456 11.887394 11.063108 9.512000 8.962484 10.155248 10.310348 4.292178 6.436310 4.265426 2.514796 2.516665 1.789978 0.000000 5.236319 7.305305 8.922096 9.432241 7.672768 8.561183 6.619099 7.098375 5.283380 6.461118 4.373692 5.083577 3.201902 4.847401 2.815467 3.823491 2.204497 1.104783 9.764373 8.838514 10.414763 9.698270 8.070042 7.344759 8.715771 9.052738 3.094806 5.749396 4.145532 2.542869 3.105900 1.785221 1.789883 0.000000 0.9120201 0.2468556 0.2000641 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8807 LenP2D= 28924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.385753780539 -768.506059000135 -0.120305219596 -768.621612406833 -0.115553406698 -767.933600798246 0.688011608587 -768.681424147600 -0.747823349354 -768.741384769011 -0.059960621411 -768.744102279645 -0.002717510634 -768.744231575616 -0.000129295971 -768.744252447253 -0.000020871637 -768.744254948737 -0.000002501484 -768.744443707810 -0.000188759073 -768.744443309684 0.000000398126 -768.744443921968 -0.000000612285 -768.744444119275 -0.000000197307 -768.744444129312 -0.000000010037 -768.744444130510 -0.000000001198 -768.744444130597 -0.000000000087 -768.744444130632 -0.000000000035 -768.744444130629 0.000000000003 -768.744444131 19 7.660668282257e+02 -4.303086443411e+03 1.511916354336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.20013281e-01 9.04779972e-02 -2.61309784e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005124071 0.066877965 0.004156327 -0.014509436 -0.066155951 -0.004667248 -0.001815152 0.000739859 0.000025011 -0.001483316 -0.000516431 -0.000069624 -0.002801791 0.000068943 -0.003111343 -0.002989573 0.001001225 0.002872364 -0.000276686 0.030483151 -0.001066113 -0.009014418 -0.028818637 0.000579789 -0.010761705 -0.048942345 -0.003357567 0.005460334 0.049978862 0.003527817 0.005520323 0.009416026 0.000522056 -0.001023202 -0.010593946 -0.000987798 -0.001630559 0.004097412 -0.000679970 0.005677371 -0.009749595 -0.001045918 0.011190324 0.009117970 0.004745730 -0.003695767 -0.013537489 -0.001910898 0.007413855 0.003078999 0.007682733 0.004077719 0.001868831 -0.004488585 -0.004427410 0.005047812 0.000538315 0.000071048 -0.001199644 -0.006894951 -0.005626690 -0.003541535 -0.001019433 -0.000241189 0.001242536 0.006865148 0.001222503 0.005607066 0.005704083 0.006304826 0.006018452 0.000805325 0.000119765 -0.005787320 -0.005658806 0.004419461 -0.007601741 -0.000363469 -0.003085493 0.005531407 0.000764936 -0.006617816 -0.004166901 -0.000409785 0.005990524 -0.002445226 0.000772281 -0.000263201 0.005991116 0.002360106 0.004038751 -0.004728904 0.002114057 0.000335867 -0.005042062 -0.004038976 0.006609747 0.002667737 -0.000768605 -0.003313088 0.003992357 -0.003496990 0.066877965 0.013241493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.759538368125 -768.759563286714 -0.000024918590 -768.759550426081 0.000012860634 -768.759565556407 -0.000015130327 -768.759566006383 -0.000000449976 -768.759566025304 -0.000000018921 -768.759566029586 -0.000000004281 -768.759566029846 -0.000000000260 -768.759566029875 -0.000000000029 -768.759566029924 -0.000000000049 -768.759566030 10 7.648551506994e+02 -4.267413674437e+03 1.494808034959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 -18.763234 -18.761949 -9.995808 -9.994722 -9.936532 -9.936096 -9.934025 -9.932368 -9.930456 -9.923341 -9.922382 -9.919901 -9.911493 -9.904134 -9.903901 -9.899286 -9.899171 -9.895474 -0.954777 -0.952457 -0.805232 -0.781158 -0.739081 -0.709885 -0.694580 -0.688684 -0.671290 -0.614612 -0.599915 -0.577069 -0.561543 -0.545207 -0.519672 -0.506726 -0.479620 -0.452143 -0.437518 -0.418144 -0.416856 -0.407620 -0.394888 -0.389676 -0.389307 -0.384677 -0.378920 -0.369046 -0.360660 -0.358170 -0.353065 -0.349106 -0.345032 -0.338274 -0.322612 -0.310575 -0.309100 -0.303278 -0.290462 -0.287068 -0.285610 -0.247281 -0.240584 -0.231994 -0.217966 -0.208809 -0.142732 -0.076032 -0.050127 -0.005761 0.030816 0.082840 0.086972 0.096034 0.100069 0.102467 0.110609 0.117752 0.118892 0.133854 0.137411 0.141214 0.149133 0.151177 0.155180 0.160626 0.162825 0.169658 0.174217 0.185019 0.185384 0.186232 0.192550 0.198826 0.204918 0.209296 0.220652 0.229362 0.232987 0.243007 0.246980 0.255984 0.259468 0.265883 0.271546 0.275203 0.278677 0.286717 0.289447 0.300419 0.301880 0.310374 0.314330 0.318124 0.328942 0.343340 0.345598 0.349521 0.359625 0.364187 0.367958 0.373328 0.379096 0.385834 0.391958 0.400242 0.406579 0.419326 0.429134 0.437091 0.446407 0.453430 0.457491 0.467035 0.479963 0.489559 0.493400 0.501622 0.508731 0.522400 0.538965 0.549547 0.553242 0.562405 0.571685 0.588649 0.595414 0.621680 0.626817 0.636160 0.686066 0.698134 0.721509 0.775534 0.781924 0.783726 0.806353 0.823010 0.832888 0.878796 0.888245 0.901810 0.915873 0.926341 0.941916 0.955005 0.968722 0.971254 0.980800 1.005807 1.038970 1.040349 1.061686 1.071158 1.083385 1.086021 1.103405 1.108072 1.111498 1.121406 1.135437 1.149292 1.163407 1.169749 1.190025 1.199186 1.219725 1.241183 1.294893 1.331717 1.362369 1.429778 1.434548 1.464951 1.642651 1.726815 22.279332 22.460938 22.525696 22.553751 22.585657 22.590729 22.600924 22.618059 22.646144 22.669286 22.675863 22.691550 22.714735 22.725477 22.779831 22.798061 41.528758 41.562811 29.117017 29.117034 15.954005 15.954069 15.952232 15.953484 15.955437 15.951609 15.951759 15.954341 15.953792 15.952890 15.957331 15.956465 15.956423 15.958569 15.957720 15.957757 2.585581 2.617933 1.549832 1.472319 1.479535 1.500160 1.630910 1.496833 1.548857 1.755975 1.443338 1.466322 1.481435 1.421295 1.554587 1.424629 1.225683 1.357324 1.423367 1.209463 1.218117 1.334941 1.222982 1.003219 1.170427 1.149644 1.441595 2.096450 1.598408 1.377217 1.414152 1.499408 1.298488 1.187968 1.425637 1.314213 1.338906 1.282797 1.126328 1.472063 1.416397 1.561637 1.335369 1.259616 2.371825 2.352456 1.914017 1.566614 1.497632 1.914153 1.712486 1.149509 1.148850 1.077882 0.992870 1.093865 1.403085 1.277686 1.689551 1.225781 1.208469 1.223303 1.243899 1.186106 1.105753 1.294196 1.141941 1.196124 1.774825 1.596003 1.295011 1.205391 1.329942 1.456108 1.147011 1.571509 1.415379 1.450611 1.378557 1.654990 1.267797 1.342104 1.351026 1.662330 1.673711 1.665190 1.527782 1.319848 1.423745 1.980313 1.363097 1.426727 1.871219 1.730551 1.612769 1.851106 1.575330 1.889790 2.144710 1.819697 1.789654 2.012928 1.515818 1.787911 1.876640 1.846616 1.928968 2.260348 2.513009 1.808296 1.781449 1.947575 2.328135 1.884478 1.899689 3.218828 2.725232 1.682020 2.618564 1.868056 1.715546 1.872408 1.889203 2.337568 2.254045 2.743721 1.826949 2.705833 2.530863 2.541786 2.600464 2.477496 2.133128 2.351583 2.418645 2.536803 2.281761 2.460163 2.587668 2.996790 2.681793 2.584790 2.769244 2.578672 2.931306 2.998761 3.103729 2.797942 2.925455 2.992208 2.952650 2.952395 2.624526 2.458264 2.683363 2.644674 2.589503 2.750892 2.682150 2.653395 2.805336 2.860311 2.974053 2.881299 2.851682 2.989089 2.872672 3.237415 2.683575 2.713615 2.805021 2.751407 2.889560 2.934977 5.146649 5.232659 57.415726 57.415569 57.418234 57.411403 57.410412 57.411086 57.405074 57.407777 57.382737 57.397042 57.374246 57.385714 57.398512 57.397828 57.396084 57.384987 105.845556 105.840620 7.648551506994D+02 PT1407.400S 2017-04-30T04:36:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.159914 -0.159416 -0.430953 -0.430006 -0.504817 -0.504689 0.163294 0.161305 -0.179742 -0.169931 0.209900 0.254559 -0.556685 -0.380057 0.553079 -0.438107 -0.552019 -0.680849 0.219548 0.212216 0.219548 0.212225 0.240024 0.256719 0.240075 0.257082 0.292902 0.285656 0.253116 0.221445 0.215219 0.224349 0.225494 0.229430 0.00000 -9.93610 -9.93403 -9.93237 -9.93046 -9.92334 -9.92238 -9.91990 -9.91149 -9.90413 -9.90390 -9.89929 -9.89917 -9.89547 -0.95478 -0.95246 -0.80523 -0.78116 -0.73908 -0.70989 -0.69458 -0.68868 -0.67129 -0.61461 -0.59992 -0.57707 -0.56154 -0.54521 -0.51967 -0.50673 -0.47962 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13255 0.85913 0.97730 0.86934 1.34942 1.05931 0.94798 0.42569 0.21663 0.35218 1.13255 0.85913 0.97739 0.86836 1.34670 1.06188 0.94795 0.42465 0.21982 0.35220 1.17428 0.81427 0.72073 0.63553 0.87886 0.87769 0.90329 0.14060 0.09611 0.17619 1.17428 0.81427 0.72083 0.63523 0.89193 0.86223 0.90595 0.17004 0.06058 0.18091 1.17423 0.81419 0.72195 0.64554 0.86112 0.90297 0.92288 0.07901 0.16428 0.22354 1.17422 0.81419 0.72202 0.64549 0.84917 0.91401 0.92451 0.07853 0.16065 0.22757 1.17444 0.81365 0.75247 0.49954 0.90089 0.92858 0.73424 -0.05145 -0.13588 0.21286 1.17444 0.81364 0.75291 0.50333 0.90743 0.92352 0.73149 -0.03873 -0.15397 0.21457 1.17456 0.81360 0.78357 0.40958 0.93932 0.86051 0.68660 0.23660 0.09220 0.19184 1.17456 0.81361 0.78381 0.39975 0.93902 0.86134 0.68775 0.22357 0.10003 0.19273 1.17434 0.81369 0.75086 0.48201 0.91926 0.91566 0.77725 -0.03044 -0.26357 0.22221 1.17432 0.81373 0.75026 0.48787 0.91072 0.92077 0.78510 -0.07199 -0.28459 0.22546 1.17437 0.81386 0.75041 0.59982 0.91436 0.96008 0.74077 0.12828 0.24145 0.22307 1.17439 0.81394 0.75460 0.56480 0.91715 0.96354 0.72837 0.05305 0.19732 0.21562 1.17445 0.81393 0.76047 0.40360 0.91638 0.91575 0.73101 -0.16996 -0.26142 0.20130 1.17440 0.81400 0.75197 0.57317 0.93547 0.92223 0.75033 0.17487 0.06868 0.24654 1.17425 0.81422 0.72158 0.68793 0.86809 0.92812 0.88051 0.12458 0.21685 0.12216 1.17427 0.81438 0.72712 0.68135 0.91392 0.92303 0.85988 0.21340 0.22972 0.13408 0.51465 0.27089 0.51309 0.27940 0.51466 0.27100 0.51306 0.27943 0.50773 0.25486 0.50805 0.23143 0.50761 0.25524 0.50793 0.23051 0.51001 0.19990 0.51020 0.20455 0.51521 0.24067 0.51307 0.26764 0.51323 0.27442 0.51053 0.26686 0.51088 0.26616 0.51029 0.26157 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.189524 -0.190620 -0.417558 -0.416243 -0.509694 -0.510364 0.170675 0.171374 -0.188380 -0.176166 0.238744 0.288355 -0.546482 -0.382793 0.514488 -0.411633 -0.538283 -0.671156 0.214460 0.207506 0.214342 0.207511 0.237411 0.260522 0.237147 0.261557 0.290088 0.285247 0.244112 0.219298 0.212349 0.222612 0.222959 0.228140 0.00000 3.78659834e-01 1.03838300e-01 -3.37306870e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9625 0.2639 -0.0857 1.0017 -80.9286 -118.8575 -106.1244 -4.0467 0.6383 -0.8899 21.0416 -16.8873 -4.1543 -4.0467 0.6383 -0.8899 21.7242 -6.5955 2.9427 19.2535 3.4827 3.2685 -9.2073 -0.6591 1.5226 0.1731 -5229.7945 -1555.8685 -233.6512 -16.0429 34.8575 -74.8338 -9.1058 12.3493 9.7129 -1117.3261 -994.6987 -268.7557 9.7857 3.9605 -0.9841 0 -768.759566 4.036E-9 1.165E-4 15.6439075,-12.5553072,-3.0886003,-3.0086197,0.4745851,-0.6615991 C01 [X(C16H16O2)] 0.3786598 0.1038383 -0.0337307 @ -0.000026340 -0.000078066 0.000168517 0.000017275 0.000048950 -0.000257029 0.000007770 0.000035573 -0.000016205 -0.000019543 -0.000049159 0.000006140 0.000083129 0.000055483 0.000065340 0.000074651 -0.000131202 -0.000021516 -0.000026064 0.000023591 0.000211030 0.000005823 -0.000038662 -0.000302973 0.000033811 0.000102389 -0.000537791 -0.000058509 -0.000082513 0.000795763 -0.000059412 -0.000065173 0.000135916 0.000042541 0.000067905 -0.000216931 0.000036614 0.000053302 0.000061564 -0.000093474 -0.000021591 -0.000047847 -0.000066360 0.000060374 -0.000045547 0.000097338 -0.000012406 0.000029924 -0.000074997 -0.000031068 -0.000029129 0.000004239 0.000014542 0.000004968 0.000007631 -0.000005242 0.000000657 -0.000026133 -0.000008004 -0.000009470 0.000013839 -0.000020889 0.000006456 -0.000015564 -0.000002392 0.000012725 -0.000026795 -0.000046080 0.000004362 -0.000036139 -0.000055685 -0.000019769 -0.000022300 0.000064775 -0.000021104 -0.000005401 0.000053722 0.000002393 0.000039242 -0.000030849 -0.000006332 0.000062848 0.000011450 -0.000000041 -0.000017293 0.000005769 -0.000008266 0.000028216 0.000010844 0.000015002 0.000016555 0.000029339 0.000015977 0.000004187 0.000013231 0.000004528 -0.000002180 0.000014092 -0.000007219 0.000000797 0.000013649 0.000005907 224.1699999999999 AuxInfo=1/0/N:18,17,4,3,6,5,16,14,13,15,8,7,12,11,10,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1CCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s7;s2s8;s9;s10s11;s11;s12;s13;s14s15;s15;s17;s3;s3;s4;s4;s5;s5;s6;s6;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000027376 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,4,3,6,5,16,14,13,15,8,7,12,11,10,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1CCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s7;s2s8;s9;s10s11;s11;s12;s13;s14s15;s15;s17;s3;s3;s4;s4;s5;s5;s6;s6;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24932.inp" -scrdir="/scratch/" chk=000027376-Freq.chk nprocshared=8 mem=21GB #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 000027376 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000799 0.000117 0.030657 0.008144 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.863900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.9909193615 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,4,3,6,5,16,14,13,15,8,7,12,11,10,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1CCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s7;s2s8;s9;s10s11;s11;s12;s13;s14s15;s15;s17;s3;s3;s4;s4;s5;s5;s6;s6;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478627 0.000000 4.331799 5.106823 0.000000 5.104500 4.327776 1.544367 0.000000 2.823512 4.948189 1.543376 2.538411 0.000000 4.946466 2.822830 2.537239 1.542645 3.013074 0.000000 2.405217 3.654872 2.551878 2.890303 1.517409 2.541747 0.000000 3.653635 2.405823 2.892344 2.549554 2.542810 1.516750 1.381232 0.000000 1.275189 4.203649 3.906714 4.375190 2.560962 3.920571 1.496393 2.506188 0.000000 4.203206 1.275660 4.378995 3.903743 3.922807 2.560828 2.507672 1.497236 2.928129 0.000000 2.415755 3.691572 5.112472 5.289848 3.934081 4.443784 2.573409 2.929503 1.495633 2.529229 0.000000 3.690378 2.413988 5.290959 5.104515 4.442700 3.929292 2.927664 2.569504 2.528526 1.491528 1.422247 0.000000 2.863308 4.867668 6.379925 6.662808 5.079460 5.856887 3.867390 4.342427 2.518510 3.823292 1.413189 2.455214 0.000000 4.863570 2.868394 6.668439 6.375802 5.857732 5.080621 4.342621 3.868217 3.821285 2.519880 2.449300 1.415069 2.822176 0.000000 4.279389 5.125095 7.572222 7.692424 6.364627 6.697743 5.037229 5.231700 3.827824 4.346593 2.463823 2.855109 1.416430 2.465699 0.000000 5.090865 4.276014 7.674125 7.546044 6.671323 6.347276 5.205878 5.016881 4.316193 3.813124 2.820576 2.447553 2.437192 1.408692 1.422617 0.000000 5.243784 6.616821 8.922409 9.138524 7.632174 8.196487 6.402375 6.714682 5.071722 5.866205 3.858226 4.374682 2.554928 3.858055 1.520044 2.558961 0.000000 5.836954 7.309427 9.477897 9.835023 8.237544 8.865956 7.063218 7.402004 5.744418 6.581215 4.623096 5.137408 3.390730 4.622595 2.548451 3.393649 1.553751 0.000000 4.934644 6.164718 1.105658 2.194869 2.180190 3.503843 3.487407 3.950936 4.728583 5.446547 6.038976 6.322214 7.242938 7.713900 8.494560 8.679045 9.796551 10.362753 0.000000 4.663324 5.172712 1.108349 2.176368 2.181488 2.764490 2.932576 3.145635 4.208787 4.514700 5.319924 5.434667 6.573491 6.763050 7.718582 7.778666 9.061730 9.449825 1.779658 0.000000 6.163830 4.932341 2.194114 1.105657 3.504455 2.180108 3.950103 3.486720 5.444461 4.727696 6.323395 6.033462 7.711387 7.242466 8.701876 8.473830 10.165790 10.822927 2.515971 2.538933 0.000000 5.163980 4.651835 2.176689 1.108314 2.766210 2.181075 3.139037 2.925245 4.503603 4.197724 5.423314 5.301632 6.744147 6.555535 7.780467 7.676331 9.198443 10.043156 2.540152 3.089706 1.779731 0.000000 2.940256 5.503117 2.190836 2.926844 1.110104 3.611517 2.141883 3.165917 2.902523 4.472877 4.285241 4.896574 5.320789 6.285677 6.631149 7.022695 7.835750 8.588656 2.439867 3.089557 3.890894 2.721417 0.000000 2.541926 5.684424 2.206097 3.503813 1.105781 3.936655 2.145675 3.337037 2.686877 4.586075 4.134059 4.874484 5.090574 6.261351 6.439902 6.919904 7.584729 8.032539 2.607861 2.469334 4.364201 3.825249 1.753070 0.000000 5.497916 2.950515 2.919956 2.190181 3.603429 1.110137 3.161150 2.141874 4.469004 2.909171 4.900269 4.286903 6.290258 5.333390 7.058705 6.627392 8.551628 9.056746 3.885782 2.711998 2.443061 3.090242 4.398470 4.339580 0.000000 5.685085 2.532256 3.504075 2.205988 3.941490 1.105687 3.338668 2.144872 4.585299 2.681602 4.873453 4.125110 6.258021 5.084903 6.942634 6.419171 8.456745 9.234578 4.365117 3.822446 2.604921 2.472923 4.355760 4.932358 1.753152 0.000000 2.513724 5.815256 6.565539 7.050053 5.142273 6.445506 4.180391 4.939774 2.694047 4.684850 2.157064 3.435078 1.096060 3.917845 2.191501 3.442608 2.784172 3.489762 7.316112 6.789900 8.123062 7.092650 5.281335 4.971544 6.915930 6.948160 0.000000 5.814742 2.528270 7.064668 6.570588 6.453891 5.153444 4.946972 4.189751 4.687123 2.703184 3.431932 2.160592 3.916701 1.094733 3.465123 2.190247 4.747434 5.445059 8.134507 7.121269 7.325588 6.779635 6.919116 6.957840 5.307939 4.973200 5.012147 0.000000 6.166106 4.938745 8.713703 8.514381 7.751788 7.250556 6.273750 5.992885 5.412891 4.690666 3.917273 3.439406 3.430570 2.172489 2.178607 1.096709 2.757295 3.463821 9.733039 8.794522 9.405973 8.641770 8.101768 8.010195 7.481415 7.230535 4.352720 2.525709 0.000000 5.018522 7.212127 8.992461 9.301236 7.601304 8.512576 6.507857 7.006859 5.085892 6.340211 4.093445 4.874084 2.701501 4.594695 2.162181 3.414356 1.106119 2.180408 9.781383 9.216082 10.367438 9.276105 7.676801 7.495727 8.963039 8.817601 2.528243 5.556034 3.737014 0.000000 6.174014 6.933578 9.703460 9.782072 8.452414 8.766231 7.157078 7.328905 5.902235 6.336249 4.593963 4.871398 3.409942 4.092013 2.163099 2.704748 1.106575 2.181312 10.601090 9.878379 10.794044 9.791286 8.618167 8.499047 9.139705 8.902476 3.762724 4.813935 2.498852 1.779050 0.000000 6.357968 7.032424 9.643142 9.911107 8.521961 8.817124 7.263116 7.420340 6.078285 6.460155 4.849630 5.083958 3.823077 4.375152 2.818899 3.206400 2.206367 1.105067 10.590557 9.531619 10.843702 10.196761 8.975773 8.371625 8.900570 9.138725 4.169807 5.036145 3.074733 3.106476 2.545319 0.000000 6.696559 8.383270 10.494741 10.885987 9.211605 9.946914 8.083640 8.472122 6.719228 7.662117 5.646982 6.204222 4.346197 5.646828 3.504910 4.349946 2.201273 1.104997 11.349127 10.481455 11.887394 11.063107 9.512000 8.962483 10.155248 10.310348 4.292178 6.436310 4.265426 2.514796 2.516665 1.789978 0.000000 5.236320 7.305306 8.922096 9.432241 7.672769 8.561183 6.619100 7.098375 5.283380 6.461118 4.373692 5.083577 3.201902 4.847402 2.815467 3.823491 2.204497 1.104783 9.764373 8.838515 10.414763 9.698270 8.070043 7.344760 8.715770 9.052738 3.094806 5.749396 4.145532 2.542869 3.105900 1.785220 1.789882 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,4,3,6,5,16,14,13,15,8,7,12,11,10,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1CCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s7;s2s8;s9;s10s11;s11;s12;s13;s14s15;s15;s17;s3;s3;s4;s4;s5;s5;s6;s6;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9120200 0.2468556 0.2000641 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= 9870 NPrTT= 50512 LenC2= 8807 LenP2D= 28924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.416171460829 -768.523004918653 -0.106833457824 -768.604959372784 -0.081954454130 -768.055994865900 0.548964506883 -768.716964006206 -0.660969140306 -768.758715991202 -0.041751984996 -768.759344658629 -0.000628667427 -768.759342172849 0.000002485780 -768.759399850594 -0.000057677745 -768.759404097622 -0.000004247028 -768.759542635246 -0.000138537623 -768.759542736853 -0.000000101608 -768.759542777921 -0.000000041068 -768.759542939105 -0.000000161184 -768.759542969487 -0.000000030381 -768.759542971365 -0.000000001878 -768.759542971596 -0.000000000231 -768.759542971710 -0.000000000114 -768.759542971707 0.000000000003 -768.759542972 19 7.648552554393e+02 -4.267413813904e+03 1.494808096132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882793. IVT= 156770 IEndB= 156770 NGot= 2818572288 MDV= 2563521188 LenX= 2563521188 LenY= 2563475803 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736098. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 8.67D+02 2.35D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 4.41D+02 3.09D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 1.02D+00 8.04D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 7.58D-04 2.68D-03. 62 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 5.15D-08 1.93D-05. 8 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 4.08D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 2.57D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.986 -4.055 197.539 -4.238 4.264 97.001 412.980 -40.249 571.217 -16.454 28.068 160.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1784.700S 2017-04-30T04:40:33.000+02:00 -18.76323 -18.76195 -9.99581 -9.99472 -9.93653 -9.93609 -9.93402 -9.93237 -9.93045 -9.92334 -9.92238 -9.91990 -9.91149 -9.90413 -9.90390 -9.89928 -9.89917 -9.89547 -0.95478 -0.95246 -0.80523 -0.78116 -0.73908 -0.70988 -0.69458 -0.68868 -0.67129 -0.61461 -0.59991 -0.57707 -0.56154 -0.54521 -0.51967 -0.50673 -0.47962 -0.45214 -0.43752 -0.41814 -0.41685 -0.40762 -0.39489 -0.38968 -0.38931 -0.38468 -0.37892 -0.36905 -0.36066 -0.35817 -0.35306 -0.34911 -0.34503 -0.33827 -0.32261 -0.31058 -0.30910 -0.30328 -0.29046 -0.28707 -0.28561 -0.24728 -0.24058 -0.23199 -0.21797 -0.20881 -0.14273 -0.07603 -0.05013 -0.00576 0.03082 0.08284 0.08697 0.09604 0.10007 0.10247 0.11061 0.11775 0.11889 0.13385 0.13741 0.14122 0.14913 0.15118 0.15518 0.16063 0.16283 0.16966 0.17422 0.18502 0.18538 0.18623 0.19255 0.19883 0.20492 0.20930 0.22065 0.22936 0.23299 0.24301 0.24698 0.25599 0.25947 0.26588 0.27155 0.27521 0.27868 0.28672 0.28945 0.30042 0.30188 0.31037 0.31433 0.31813 0.32895 0.34334 0.34560 0.34952 0.35962 0.36418 0.36796 0.37333 0.37910 0.38584 0.39196 0.40024 0.40658 0.41933 0.42914 0.43709 0.44641 0.45343 0.45749 0.46704 0.47997 0.48956 0.49340 0.50162 0.50873 0.52240 0.53897 0.54955 0.55324 0.56240 0.57168 0.58865 0.59541 0.62168 0.62682 0.63616 0.68607 0.69814 0.72151 0.77553 0.78192 0.78373 0.80636 0.82301 0.83289 0.87880 0.88825 0.90181 0.91587 0.92634 0.94192 0.95501 0.96872 0.97125 0.98080 1.00581 1.03897 1.04036 1.06169 1.07116 1.08339 1.08602 1.10341 1.10807 1.11150 1.12141 1.13544 1.14930 1.16341 1.16976 1.19003 1.19919 1.21972 1.24118 1.29489 1.33172 1.36237 1.42978 1.43455 1.46495 1.64265 1.72681 22.27933 22.46094 22.52570 22.55375 22.58566 22.59073 22.60092 22.61806 22.64614 22.66929 22.67587 22.69155 22.71474 22.72548 22.77983 22.79806 41.52876 41.56281 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.189523 -0.190625 -0.417605 -0.416185 -0.509671 -0.510404 0.170771 0.171340 -0.188398 -0.176181 0.238748 0.288382 -0.546476 -0.382805 0.514499 -0.411642 -0.538285 -0.671159 0.214460 0.207508 0.214340 0.207492 0.237398 0.260513 0.237150 0.261558 0.290088 0.285245 0.244116 0.219296 0.212347 0.222612 0.222959 0.228140 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 O O C C C C C C C C C C C C C C C C -0.189523 -0.190625 0.004363 0.005647 -0.011760 -0.011696 0.170771 0.171340 -0.188398 -0.176181 0.238748 0.288382 -0.256388 -0.097560 0.514499 -0.167527 -0.106642 0.002551 0.00000 3.80017655e-01 -9.95600602e-02 3.13230956e-02 2.56986295e+02 -4.05547953e+00 1.97538769e+02 -4.23770870e+00 4.26386004e+00 9.70014844e+01 -11.4252 -4.9529 -0.0007 -0.0004 0.0005 5.5335 20.8702 39.2730 75.7339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2254 39.2283 75.7068 95.2284 97.4434 136.7665 162.3263 184.6730 220.4655 261.6357 273.8894 279.1880 314.0129 353.4292 358.9367 372.7487 398.9141 418.5158 442.3398 467.2725 499.1774 525.5126 578.3489 594.5711 651.9681 670.1050 699.1474 727.3679 739.1762 788.5577 797.7428 830.4025 848.7240 852.6232 877.8513 893.9634 907.8102 933.3309 954.5298 976.0956 985.6633 999.6564 1055.1114 1058.3987 1079.0274 1080.4797 1095.8165 1112.1629 1123.2731 1134.6012 1164.1311 1179.4468 1210.7163 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