Gaussian 09 GINC-KIMIK2026 CBGUSER 000075326 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.0405219999999 0 1 AuxInfo=1/0/N:15,16,19,20,17,18,21,22,13,14,9,11,10,12,3,4,7,5,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16,18,19)(17,20)(21,22)/CRV:7.3,8.3,12.1,14.1,17.1,20.1,21.4,22.4/rA:40P4P4OOOOO1O1OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;;;;;s13;s14s15;s1s13;s2s14;s13;s14;s9s11s19;s10s12s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24526.inp" -scrdir="/scratch/" chk=000075326.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 000075326 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 31 31 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 4 5 6 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 3 4 7 17 5 6 8 18 35 36 37 38 21 39 22 40 21 22 15 17 19 16 18 20 16 23 24 25 26 27 28 29 30 21 31 32 22 33 34 1.6186 1.6176 1.4994 1.7855 1.6185 1.6178 1.4994 1.7854 0.9808 0.9809 0.9809 0.9807 1.3573 0.981 1.3573 0.9811 1.2246 1.2245 1.4649 1.4625 1.4652 1.4587 1.4647 1.4673 1.5258 1.0989 1.0958 1.0962 1.0988 1.0956 1.0933 1.0927 1.0959 1.5037 1.093 1.097 1.5038 1.091 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 21 22 15 15 17 16 16 18 13 13 13 16 16 23 14 14 14 15 15 25 1 1 1 13 13 27 2 2 2 14 14 29 13 13 13 21 21 31 14 14 14 22 22 33 9 9 11 10 10 12 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 4 7 17 7 17 17 6 8 18 8 18 18 35 36 37 38 39 40 17 19 19 18 20 20 16 23 24 23 24 24 15 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 11 19 19 12 20 20 102.6828 114.1037 102.4704 115.1069 104.1365 116.5657 102.6792 114.1088 102.4733 115.0969 104.1341 116.5733 118.8698 118.9113 118.8737 118.9071 111.8964 111.8951 110.3049 109.2705 111.567 110.5323 109.4969 111.3298 110.1737 110.6342 109.8026 106.7954 113.3992 105.9146 110.1674 110.0267 110.6939 112.8745 106.9281 106.036 103.7325 112.5036 107.0143 113.4085 112.6815 107.3889 103.9245 107.2934 111.9197 114.0554 112.3017 107.3011 108.6608 112.9853 111.527 105.7416 110.3372 107.4321 108.6609 114.1862 110.974 106.3355 109.8223 106.7158 123.2005 112.9491 123.8216 123.21 112.9474 123.8139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 17 3 7 17 3 3 3 4 4 4 7 7 7 6 8 18 5 8 18 5 5 5 6 6 6 8 8 8 39 39 40 40 17 17 17 19 19 19 15 15 15 19 19 19 15 15 15 17 17 17 18 18 18 20 20 20 16 16 16 20 20 20 16 16 16 18 18 18 13 13 13 23 23 23 24 24 24 13 13 31 31 32 32 14 14 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 3 3 3 4 4 4 17 17 17 17 17 17 17 17 17 5 5 5 6 6 6 18 18 18 18 18 18 18 18 18 21 21 22 22 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 36 36 36 13 27 28 13 27 28 13 27 28 37 37 37 38 38 38 14 29 30 14 29 30 14 29 30 11 19 12 20 16 23 24 16 23 24 1 27 28 1 27 28 21 31 32 21 31 32 15 25 26 15 25 26 2 29 30 2 29 30 22 33 34 22 33 34 14 25 26 14 25 26 14 25 26 9 11 9 11 9 11 10 12 10 12 10 12 74.3984 -50.8519 -177.7737 -74.4727 50.1196 178.9728 -154.6731 82.3758 -35.3389 -47.96 -170.9112 71.3742 80.0023 -42.9488 -160.6635 74.4162 -50.8222 -177.7587 -74.4641 50.126 178.9802 -174.6713 -53.5379 63.9155 -67.9618 53.1716 170.625 59.9906 -178.876 -61.4226 0.7471 178.8585 0.7452 178.8611 -78.1291 164.0123 47.4607 158.8757 41.0171 -75.5345 155.7402 -81.9068 40.3615 -82.616 39.737 162.0052 -80.0014 162.9786 41.8387 157.7579 40.738 -80.402 -75.456 49.6175 166.4887 161.5439 -73.3825 43.4887 155.3389 38.8475 -83.5033 -82.7333 160.7752 38.4245 -79.9994 161.5034 40.8498 157.4745 38.9774 -81.6762 179.2481 55.8181 -60.4011 -60.5495 176.0205 59.8013 55.7266 -67.7034 176.0774 151.7458 -30.1563 -86.6925 91.4054 29.183 -152.7191 151.7427 -30.1546 -84.9168 93.1858 30.1864 -151.711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77542 LenC2= 12937 LenP2D= 38877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.08D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00422 0.00520 0.00615 0.00759 0.00858 0.00925 0.01181 0.01258 0.01485 0.01839 0.02031 0.02257 0.02289 0.02594 0.02832 0.03167 0.03252 0.03527 0.03879 0.04102 0.04221 0.04747 0.05019 0.05128 0.05198 0.05289 0.05583 0.06005 0.06270 0.06315 0.06441 0.06681 0.07544 0.08378 0.08581 0.09203 0.09539 0.09755 0.09889 0.10091 0.10536 0.10601 0.12080 0.12894 0.13100 0.13450 0.13660 0.13929 0.14096 0.14417 0.14538 0.15503 0.15974 0.16051 0.16116 0.17321 0.18449 0.20110 0.20616 0.21254 0.22885 0.23802 0.24068 0.24313 0.24529 0.24865 0.24993 0.25208 0.25551 0.26866 0.28116 0.29739 0.30877 0.31368 0.31806 0.32584 0.32855 0.33671 0.33902 0.33981 0.34112 0.34133 0.34163 0.34239 0.34421 0.34479 0.34551 0.34742 0.34833 0.35248 0.35586 0.38221 0.39518 0.39952 0.40652 0.42503 0.46243 0.47757 0.47877 0.50385 0.51114 0.51173 0.51205 0.51234 0.51273 0.52187 0.53302 0.65359 0.73361 0.76458 0.80840 0.92276 0.93736 RFO step: Lambda=-7.44605493D-07. 1 2 3 0.00257026 0.00000335 0.00000000 0.00000210 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.26588 3.27275 3.02129 3.61985 3.26482 3.27147 3.02219 3.61600 1.87192 1.90081 1.87194 1.90190 2.61788 1.88204 2.61768 1.88200 2.37216 2.37269 2.78679 2.72813 2.73602 2.78617 2.72996 2.73644 2.95174 2.09132 2.09257 2.09261 2.09132 2.09357 2.08083 2.08075 2.09361 2.91446 2.09488 2.09488 2.91416 2.09468 2.09489 1.76134 2.04868 1.76962 1.99697 1.85905 1.99759 1.76410 2.04945 1.77528 1.99676 1.85644 1.99229 2.01193 1.92209 2.01192 1.91861 1.92785 1.92785 2.09602 2.10338 2.08329 2.09526 2.10441 2.08290 1.99908 1.88963 1.90991 1.91077 1.89702 1.85181 1.99798 1.91021 1.88995 1.89757 1.91055 1.85204 1.97661 1.81731 1.86056 1.97298 1.92903 1.90054 1.97019 1.86457 1.81976 1.92789 1.97443 1.90064 2.01825 1.93057 1.94108 1.84737 1.86148 1.85556 2.01718 1.92886 1.94319 1.84505 1.86268 1.85747 2.12715 1.92979 2.22619 2.12676 1.92990 2.22650 1.36089 -0.82132 -3.01074 -3.08213 -0.86538 1.35997 -2.68004 1.45307 -0.55497 -0.84491 -2.99499 1.28016 1.38007 -0.77001 -2.77805 1.35688 -0.82765 -3.01515 -3.07174 -0.85219 1.36399 -2.69816 -0.57571 1.43523 -0.85877 1.26368 -3.00856 1.36007 -2.80066 -0.78972 -0.07283 3.07945 -0.07437 3.07509 -1.47911 2.66672 0.65572 1.69658 -0.44077 -2.45177 1.98569 -2.23583 -0.10055 -1.18961 0.87206 3.00733 -1.48310 2.70094 0.64314 1.69234 -0.40680 -2.46460 -1.47600 0.65901 2.67063 1.70331 -2.44487 -0.43325 2.00377 -0.08250 -2.21810 -1.17507 3.02184 0.88624 -1.47097 2.71820 0.65777 1.70807 -0.38595 -2.44638 3.05882 0.91695 -1.09903 -1.09852 3.04280 1.02681 0.91700 -1.22487 3.04234 3.07596 -0.05419 -1.06343 2.08960 0.90770 -2.22245 3.05087 -0.08230 -1.09314 2.05688 0.87965 -2.25352 -0.00013 0.00013 -0.00006 0.00005 -0.00012 0.00010 -0.00016 0.00015 -0.00004 -0.00001 -0.00004 0.00005 0.00004 0.00001 0.00005 0.00001 -0.00005 -0.00011 0.00003 0.00004 0.00008 0.00004 -0.00003 0.00007 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00006 0.00002 0.00002 -0.00004 -0.00007 -0.00001 0.00002 0.00007 0.00009 0.00006 0.00004 0.00002 0.00000 0.00001 -0.00005 0.00009 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00005 -0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00010 0.00003 0.00001 0.00004 0.00003 -0.00002 0.00018 -0.00008 -0.00005 -0.00003 -0.00005 0.00002 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00005 0.00001 0.00000 0.00005 0.00006 0.00005 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00007 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00006 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00004 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00015 0.00028 0.00007 0.00015 -0.00014 0.00034 0.00005 0.00025 -0.00002 -0.00015 -0.00003 -0.00001 0.00009 0.00004 0.00009 0.00002 -0.00005 -0.00005 0.00001 -0.00019 0.00010 0.00008 -0.00024 0.00003 0.00010 -0.00002 -0.00004 -0.00004 -0.00003 0.00003 -0.00001 0.00003 0.00002 0.00007 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00010 0.00006 0.00005 -0.00019 -0.00004 -0.00021 0.00007 -0.00013 0.00005 0.00008 0.00009 0.00036 0.00006 0.00029 0.00019 0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00016 -0.00012 -0.00005 0.00001 0.00028 -0.00027 -0.00017 0.00016 -0.00002 -0.00005 -0.00009 0.00031 0.00013 -0.00022 -0.00008 -0.00006 -0.00008 -0.00016 0.00020 0.00008 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-0.00007 0.00038 -0.00003 0.00042 -0.00005 0.00036 -0.00015 0.00081 -0.00007 -0.00008 -0.00006 -0.00007 0.00006 0.00001 0.00015 0.00003 -0.00004 -0.00009 0.00009 0.00009 0.00023 0.00014 -0.00027 0.00023 0.00005 -0.00008 -0.00002 0.00002 -0.00013 0.00006 -0.00003 0.00004 0.00003 -0.00022 -0.00009 0.00008 -0.00004 -0.00001 -0.00001 0.00054 -0.00027 -0.00041 -0.00005 -0.00010 0.00028 0.00018 -0.00043 -0.00071 0.00005 0.00007 0.00074 0.00045 0.00055 0.00017 0.00033 -0.00016 -0.00001 -0.00014 0.00021 -0.00006 0.00002 0.00015 -0.00015 -0.00004 -0.00004 -0.00007 -0.00023 0.00030 0.00008 -0.00009 -0.00007 -0.00003 0.00038 -0.00022 0.00004 0.00026 -0.00015 -0.00034 0.00017 0.00008 -0.00008 0.00065 -0.00061 -0.00034 0.00012 0.00005 0.00006 -0.00041 0.00008 0.00010 0.00016 -0.00013 0.00025 -0.00019 -0.00014 0.00008 0.00009 0.00018 0.00000 0.00029 -0.00023 -0.00006 0.00018 0.00005 -0.00023 0.00137 0.00117 0.00130 0.00313 0.00315 0.00341 -0.00162 -0.00189 -0.00159 -0.00121 -0.00148 -0.00118 -0.00116 -0.00142 -0.00112 0.00121 0.00126 0.00113 0.00010 -0.00028 0.00077 0.00075 0.00088 0.00054 0.00070 0.00084 0.00050 0.00135 0.00148 0.00114 0.00019 -0.00014 0.00044 -0.00021 0.00044 0.00078 0.00075 -0.00023 0.00011 0.00008 -0.00016 -0.00004 0.00004 0.00050 0.00062 0.00070 -0.00007 -0.00005 -0.00048 -0.00073 -0.00071 -0.00114 0.00125 0.00163 0.00162 0.00077 0.00115 0.00114 -0.00087 -0.00062 -0.00081 -0.00039 -0.00014 -0.00033 -0.00060 -0.00047 -0.00043 -0.00108 -0.00096 -0.00092 0.00026 0.00013 -0.00001 0.00001 -0.00012 -0.00026 0.00015 0.00002 -0.00012 0.00072 0.00036 0.00068 0.00033 0.00097 0.00062 0.00091 0.00021 0.00067 -0.00003 0.00079 0.00009 -0.00022 0.00066 0.00004 0.00057 -0.00019 0.00070 -0.00010 0.00106 -0.00009 -0.00023 -0.00009 -0.00009 0.00015 0.00005 0.00024 0.00005 -0.00009 -0.00014 0.00010 -0.00010 0.00034 0.00022 -0.00050 0.00026 0.00015 -0.00010 -0.00006 -0.00002 -0.00015 0.00009 -0.00003 0.00006 0.00004 -0.00015 -0.00010 0.00008 -0.00002 0.00000 -0.00002 0.00054 -0.00017 -0.00035 0.00000 -0.00029 0.00024 -0.00003 -0.00036 -0.00083 0.00010 0.00015 0.00083 0.00081 0.00061 0.00046 0.00051 -0.00013 0.00000 -0.00009 0.00020 -0.00008 0.00018 0.00003 -0.00019 -0.00003 0.00024 -0.00034 -0.00039 0.00046 0.00006 -0.00014 -0.00017 0.00027 0.00051 -0.00043 -0.00004 0.00020 -0.00023 -0.00049 0.00037 0.00016 -0.00008 0.00096 -0.00086 -0.00050 0.00020 0.00009 0.00002 -0.00036 0.00022 -0.00009 0.00015 -0.00018 0.00032 -0.00027 0.00009 -0.00012 0.00012 0.00011 0.00011 0.00039 -0.00028 -0.00011 0.00027 -0.00003 -0.00025 0.00205 0.00173 0.00180 0.00369 0.00387 0.00395 -0.00186 -0.00228 -0.00188 -0.00149 -0.00190 -0.00151 -0.00155 -0.00196 -0.00156 0.00175 0.00186 0.00167 0.00021 -0.00020 0.00108 0.00056 0.00081 0.00024 0.00028 0.00052 -0.00005 0.00112 0.00136 0.00079 0.00018 0.00018 0.00050 0.00066 -0.00029 0.00005 0.00003 -0.00113 -0.00079 -0.00081 -0.00034 -0.00024 0.00004 0.00049 0.00060 0.00088 -0.00139 -0.00149 -0.00198 -0.00222 -0.00233 -0.00281 -0.00016 0.00028 0.00028 -0.00054 -0.00010 -0.00009 -0.00123 -0.00091 -0.00114 -0.00086 -0.00053 -0.00077 -0.00165 -0.00168 -0.00181 -0.00202 -0.00206 -0.00219 0.00205 0.00197 0.00198 0.00204 0.00197 0.00198 0.00216 0.00208 0.00209 0.00307 0.00306 0.00322 0.00322 0.00358 0.00357 0.00362 0.00379 0.00365 0.00383 0.00388 0.00406 3.26566 3.27342 3.02133 3.62042 3.26464 3.27217 3.02209 3.61705 1.87183 1.90058 1.87184 1.90181 2.61803 1.88209 2.61792 1.88204 2.37207 2.37255 2.78689 2.72803 2.73636 2.78639 2.72946 2.73670 2.95189 2.09122 2.09252 2.09260 2.09117 2.09366 2.08079 2.08081 2.09365 2.91431 2.09477 2.09496 2.91414 2.09468 2.09487 1.76188 2.04852 1.76927 1.99697 1.85876 1.99784 1.76407 2.04909 1.77445 1.99686 1.85659 1.99312 2.01274 1.92270 2.01238 1.91912 1.92772 1.92785 2.09592 2.10358 2.08321 2.09544 2.10444 2.08271 1.99905 1.88987 1.90957 1.91038 1.89748 1.85187 1.99785 1.91005 1.89023 1.89808 1.91011 1.85200 1.97681 1.81709 1.86007 1.97334 1.92919 1.90045 1.97115 1.86371 1.81926 1.92809 1.97452 1.90066 2.01789 1.93079 1.94099 1.84752 1.86130 1.85588 2.01691 1.92895 1.94307 1.84517 1.86278 1.85759 2.12754 1.92950 2.22608 2.12703 1.92987 2.22625 1.36294 -0.81959 -3.00894 -3.07845 -0.86151 1.36392 -2.68190 1.45079 -0.55685 -0.84640 -2.99689 1.27865 1.37852 -0.77197 -2.77961 1.35863 -0.82579 -3.01348 -3.07153 -0.85239 1.36507 -2.69760 -0.57491 1.43547 -0.85849 1.26420 -3.00861 1.36119 -2.79931 -0.78893 -0.07264 3.07963 -0.07387 3.07575 -1.47940 2.66678 0.65575 1.69545 -0.44156 -2.45258 1.98535 -2.23606 -0.10051 -1.18911 0.87266 3.00821 -1.48449 2.69944 0.64116 1.69012 -0.40913 -2.46741 -1.47616 0.65929 2.67091 1.70277 -2.44496 -0.43334 2.00254 -0.08340 -2.21924 -1.17593 3.02131 0.88547 -1.47262 2.71651 0.65596 1.70605 -0.38801 -2.44856 3.06087 0.91893 -1.09705 -1.09648 3.04476 1.02879 0.91916 -1.22278 3.04443 3.07903 -0.05113 -1.06021 2.09282 0.91128 -2.21888 3.05449 -0.07850 -1.08948 2.06071 0.88353 -2.24946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000041 0.009430 0.002571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.402479e-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 R37 R38 R39 1 1 1 1 2 2 2 2 3 4 5 6 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 3 4 7 17 5 6 8 18 35 36 37 38 21 39 22 40 21 22 15 17 19 16 18 20 16 23 24 25 26 27 28 29 30 21 31 32 22 33 34 1.7282 1.7319 1.5988 1.9155 1.7277 1.7312 1.5993 1.9135 0.9906 1.0059 0.9906 1.0064 1.3853 0.9959 1.3852 0.9959 1.2553 1.2556 1.4747 1.4437 1.4478 1.4744 1.4446 1.4481 1.562 1.1067 1.1073 1.1074 1.1067 1.1079 1.1011 1.1011 1.1079 1.5423 1.1086 1.1086 1.5421 1.1085 1.1086 -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 = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 21 22 15 15 17 16 16 18 13 13 13 16 16 23 14 14 14 15 15 25 1 1 1 13 13 27 2 2 2 14 14 29 13 13 13 21 21 31 14 14 14 22 22 33 9 9 11 10 10 12 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 4 7 17 7 17 17 6 8 18 8 18 18 35 36 37 38 39 40 17 19 19 18 20 20 16 23 24 23 24 24 15 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 11 19 19 12 20 20 100.9176 117.3809 101.3918 114.418 106.5159 114.4536 101.0755 117.425 101.7161 114.4057 106.3663 114.1501 115.2752 110.1275 115.2744 109.928 110.4578 110.4576 120.0929 120.5146 119.364 120.0495 120.574 119.3416 114.539 108.2676 109.4297 109.4791 108.6912 106.1011 114.4761 109.4471 108.2864 108.7228 109.4662 106.1143 113.2514 104.1244 106.6025 113.0431 110.5252 108.8926 112.8837 106.8322 104.2645 110.4602 113.1266 108.8985 115.6372 110.6133 111.2157 105.8463 106.6551 106.3156 115.5761 110.5157 111.3369 105.7134 106.7234 106.4254 121.8765 110.5687 127.5515 121.8543 110.575 127.569 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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|-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 4 7 17 3 7 17 3 3 3 4 4 4 7 7 7 6 8 18 5 8 18 5 5 5 6 6 6 8 8 8 39 39 40 40 17 17 17 19 19 19 15 15 15 19 19 19 15 15 15 17 17 17 18 18 18 20 20 20 16 16 16 20 20 20 16 16 16 18 18 18 13 13 13 23 23 23 24 24 24 13 13 31 31 32 32 14 14 33 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 3 3 3 4 4 4 17 17 17 17 17 17 17 17 17 5 5 5 6 6 6 18 18 18 18 18 18 18 18 18 21 21 22 22 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 35 35 35 36 36 36 13 27 28 13 27 28 13 27 28 37 37 37 38 38 38 14 29 30 14 29 30 14 29 30 11 19 12 20 16 23 24 16 23 24 1 27 28 1 27 28 21 31 32 21 31 32 15 25 26 15 25 26 2 29 30 2 29 30 22 33 34 22 33 34 14 25 26 14 25 26 14 25 26 9 11 9 11 9 11 10 12 10 12 10 77.9733 -47.0585 -172.5025 -176.5931 -49.5826 77.9205 -153.5547 83.2548 -31.7973 -48.4098 -171.6003 73.3476 79.0722 -44.1183 -159.1705 77.7433 -47.4209 -172.7554 -175.998 -48.8268 78.1507 -154.5932 -32.9859 82.2325 -49.2038 72.4035 -172.378 77.9264 -160.4663 -45.2478 -4.1727 176.4394 -4.2608 176.1897 -84.7468 152.7919 37.5701 97.207 -25.2543 -140.4761 113.7719 -128.1034 -5.7613 -68.1594 49.9652 172.3073 -84.9755 154.7522 36.849 96.9641 -23.3081 -141.2113 -84.5686 37.7585 153.0155 97.5924 -140.0805 -24.8235 114.8077 -4.7267 -127.0877 -67.3266 173.139 50.7779 -84.2806 155.7411 37.6872 97.8652 -22.113 -140.167 175.2577 52.5375 -62.9697 -62.9405 174.3393 58.8321 52.5405 -70.1796 174.3132 176.2396 -3.1048 -60.9301 119.7255 52.0075 -127.3369 174.802 -4.7152 -62.6321 117.8507 50.4002 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.0405219999999 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0.000000 8.615192 1.599275 8.985023 7.991062 2.843896 2.800479 9.962891 0.000000 4.720802 8.477032 6.445518 4.823681 9.578002 7.674470 4.215346 9.319759 0.000000 8.456012 4.723113 9.542146 7.647312 6.447775 4.818936 9.315779 4.201445 7.016634 0.000000 3.343636 7.242600 4.978013 2.774369 8.223725 6.833410 3.424495 8.180055 2.309017 6.439528 0.000000 7.241876 3.338366 8.201254 6.825998 4.972874 2.764925 8.201719 3.405832 6.467728 2.308919 5.965819 0.000000 2.817241 5.482989 4.079773 3.234145 6.212334 4.613778 3.612616 6.718221 3.716981 6.192894 2.950763 4.702579 0.000000 5.472794 2.810396 6.181163 4.598536 4.085027 3.228219 6.721602 3.589244 6.211109 3.715623 4.701696 2.950724 3.866034 0.000000 3.895541 4.104592 4.907945 3.807975 5.044895 3.339442 4.937168 5.263745 4.552285 4.960525 3.575084 3.380743 1.474705 2.553805 0.000000 4.098199 3.897678 5.022633 3.328941 4.928426 3.812941 5.270001 4.920938 4.972195 4.538049 3.378315 3.574432 2.554977 1.474378 1.561994 0.000000 1.915542 5.968900 2.822028 2.924868 6.315102 5.177839 2.959897 7.386391 4.630835 7.456434 3.690158 5.868747 1.443666 4.651010 2.528613 3.370638 0.000000 5.951356 1.913503 6.271795 5.155568 2.826472 2.919822 7.379689 2.953509 7.470796 4.643719 5.865924 3.694401 4.649372 1.444633 3.367755 2.528612 5.098655 0.000000 3.391805 6.622818 4.941405 3.865371 7.520681 5.654740 3.550908 7.697351 2.408102 6.412097 2.512811 5.160421 1.447842 4.800577 2.537571 3.491550 2.496057 5.816357 0.000000 6.617617 3.374271 7.494520 5.643483 4.931608 3.852302 7.708919 3.507945 6.441692 2.407976 5.164034 2.513098 4.803983 1.448060 3.494627 2.538227 5.820163 2.496795 5.432138 0.000000 3.569111 7.347432 5.278416 3.559627 8.358423 6.648998 3.448370 8.300386 1.385322 6.471497 1.255294 5.743463 2.531225 5.053461 3.382312 3.717135 3.451108 6.237254 1.542265 5.492440 0.000000 7.337611 3.563912 8.329520 6.632783 5.275293 3.551030 8.309836 3.423848 6.490208 1.385218 5.733625 1.255575 5.047161 2.530424 3.713496 3.375703 6.233496 3.458629 5.479535 1.542107 5.744178 0.000000 4.801560 4.256880 5.940051 4.721893 5.441339 3.293836 5.640000 5.167792 4.393507 4.281873 3.875982 2.636162 2.103005 2.841934 1.106680 2.194866 3.388039 3.831431 2.612686 3.351859 3.467112 3.129556 0.000000 4.271045 3.476070 4.939932 4.354995 4.181819 2.557485 5.466185 4.811878 5.558439 5.363752 4.602788 3.482334 2.118348 2.752838 1.107342 2.185093 2.678072 3.091699 3.361989 3.857628 4.398047 4.015502 1.769372 0.000000 3.463538 4.279651 4.156391 2.538414 4.971845 4.366970 4.805723 5.457160 5.364991 5.545459 3.474230 4.603914 2.754721 2.118300 2.185522 1.107363 3.096768 2.678823 3.854833 3.360950 4.012694 4.392753 3.097454 2.572463 0.000000 4.257726 4.798618 5.430956 3.293288 5.956545 4.721957 5.181144 5.613673 4.295143 4.366924 2.636528 3.869583 2.843285 2.102965 2.194699 1.106681 3.834732 3.389216 3.347324 2.612421 3.134511 3.452995 2.517871 3.097008 1.769542 0.000000 2.435656 6.722337 3.159739 3.822791 6.977780 5.731275 3.022729 8.153422 4.868411 8.237677 4.385760 6.517779 2.136266 5.640192 3.334671 4.396623 1.107871 6.055323 2.769575 6.769321 3.906650 7.024556 4.009267 3.367323 4.196665 4.831402 0.000000 2.467213 5.277947 2.749112 3.205981 5.403416 4.607522 3.803424 6.784908 5.619781 7.455151 4.460940 5.763953 2.100330 4.341977 2.583368 3.288264 1.101127 4.485798 3.418295 5.654345 4.373948 6.147885 3.572629 2.324686 2.872192 4.019721 1.797182 0.000000 5.254808 2.468621 5.355180 4.585881 2.766638 3.195400 6.769131 3.804204 7.458057 5.625372 5.758562 4.455670 4.330793 2.100335 3.274198 2.581175 4.477338 1.101085 5.642248 3.419125 6.144084 4.374330 4.004486 2.850923 2.328477 3.574663 5.422333 3.723854 0.000000 6.691586 2.435902 6.919195 5.694344 3.156204 3.820906 8.132110 3.024276 8.249457 4.897576 6.508531 4.400061 5.634066 2.138134 4.391980 3.330058 6.047642 1.107890 6.762051 2.776633 7.023882 3.926035 4.830576 4.190031 3.357242 4.007121 7.043043 5.423870 1.797229 0.000000 3.366833 7.473509 4.859049 4.266411 8.227725 6.399604 3.157140 8.625034 2.629088 7.477493 3.161091 6.128858 2.110753 5.813300 3.430358 4.474687 2.596924 6.728502 1.108562 6.518206 2.131004 6.538323 3.566854 4.069204 4.689591 4.391710 2.435178 3.638938 6.439484 7.698553 0.000000 4.474786 6.544352 5.969233 4.855895 7.593847 5.433000 4.632519 7.468124 2.573190 5.882869 3.208023 4.606533 2.118208 4.894036 2.707278 3.800157 3.349003 5.980102 1.108561 5.304203 2.141849 5.046595 2.313513 3.496821 4.418327 3.636991 3.533324 4.134342 5.972685 6.949136 1.774341 0.000000 7.468323 3.327650 8.198760 6.391798 4.825363 4.233265 8.636175 3.087861 7.511900 2.640627 6.139816 3.149922 5.814704 2.109648 4.473157 3.432481 6.730380 2.591398 6.518071 1.108455 6.555340 2.128999 4.389941 4.683730 4.071227 3.573685 7.703555 6.448539 3.638092 2.442651 7.596796 6.406385 0.000000 6.549187 4.458227 7.578683 5.429123 5.961390 4.851191 7.490982 4.584648 5.928672 2.562504 4.621920 3.217149 4.910707 2.119898 3.815835 2.714793 5.994152 3.346527 5.319519 1.108570 5.074240 2.142630 3.658527 4.431195 3.497422 2.322491 6.965065 5.994376 4.135360 3.528734 6.423309 5.232232 1.775536 0.000000 2.330216 8.326974 0.990578 3.034088 8.175781 8.113080 3.068694 9.804564 6.954233 10.314213 5.441199 9.084389 4.953465 6.934755 5.804154 5.786076 3.749978 7.016857 5.698412 8.220525 5.851647 9.139609 6.832306 5.890405 4.861137 6.101288 4.035910 3.735963 6.094770 7.571563 5.567638 6.764387 8.888685 8.231361 0.000000 2.282546 6.865328 3.571664 1.005863 7.535305 6.720204 2.954681 7.981680 4.032939 7.115312 1.847656 6.486606 3.114788 4.447528 3.667987 3.127592 3.227467 5.262710 3.444709 5.286404 2.813442 6.215980 4.411168 4.434209 2.615526 2.773762 4.118389 3.703419 4.887309 5.802881 3.968785 4.370898 6.103138 4.912341 3.939864 0.000000 8.357031 2.329698 8.183090 8.130720 0.990587 3.034597 9.843978 3.071279 10.348799 6.949562 9.105413 5.428952 6.966435 4.955156 5.807165 5.822091 7.063756 3.753682 8.246394 5.682495 9.167350 5.841619 6.108482 4.887561 5.921578 6.845003 7.636394 6.145688 3.752540 4.034422 8.917385 8.245979 5.525818 6.750363 8.992609 8.474657 0.000000 6.872265 2.279838 7.518509 6.716146 3.572112 1.006444 8.009116 2.946579 7.141739 4.022693 6.488994 1.834673 4.458446 3.105482 3.135331 3.667567 5.279231 3.222191 5.293175 3.428797 6.228825 2.800222 2.773243 2.633571 4.439504 4.404598 5.832685 4.903296 3.691400 4.118349 6.104880 4.911528 3.934706 4.364588 8.456752 6.637504 3.937304 0.000000 5.128631 9.073538 6.847242 5.014024 10.206126 8.406234 4.519849 9.859214 0.995933 7.343392 2.401104 7.068509 4.482329 6.634734 5.252960 5.427945 5.334859 7.931864 3.289690 6.775027 1.968615 6.935895 5.137044 6.302731 5.760046 4.611278 5.645960 6.305754 7.946473 8.617749 3.525683 3.517799 7.797750 6.121273 7.248118 4.137208 11.015278 7.866819 0.000000 9.053522 5.134440 10.171372 8.380102 6.850782 5.011306 9.857543 4.514115 7.341097 0.995909 7.038852 2.400800 6.615407 4.481257 5.416197 5.239186 7.916877 5.348548 6.743120 3.289401 6.915105 1.968503 4.596584 5.760202 6.290715 5.110257 8.605631 7.941865 6.310655 5.676699 7.758339 6.073714 3.532036 3.510786 10.982103 7.841527 7.244562 4.129477 7.724346 0.000000 0.3423892 0.1297640 0.1065451 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= 259 259 259 259 260 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77542 LenC2= 12999 LenP2D= 39365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.77D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1857.28597070347 -1856.96209048513 0.323880218330 -1857.81005944620 -0.847968961065 -1857.91282597360 -0.102766527405 -1858.22488962827 -0.312063654665 -1858.23996016272 -0.015070534448 -1858.24465692417 -0.004696761451 -1858.24532161537 -0.000664691202 -1858.24535059749 -0.000028982121 -1858.24542602568 -0.000075428187 -1858.24542293452 0.000003091163 -1858.24542692170 -0.000003987185 -1858.24542689842 0.000000023282 -1858.24542696216 -0.000000063742 -1858.24542696812 -0.000000005964 -1858.24542696890 -0.000000000781 -1858.24542696888 0.000000000026 -1858.24542696892 -0.000000000045 -1858.24542697 18 1.853784110174e+03 -9.148907512004e+03 3.055589026942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47190631e-01 -1.02064870e+00 -9.93291638e-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 35 36 37 38 39 40 15 15 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035823991 -0.010699153 0.005508649 0.035801180 -0.013624489 -0.009337772 0.000711776 -0.054641278 -0.039913565 -0.019348185 0.043207404 -0.037027285 -0.012913016 -0.063956176 0.016565277 0.025200326 0.023201840 0.051234490 0.085752035 0.016605934 0.054160951 -0.076940518 0.048537341 -0.044001169 0.000833424 -0.006433920 0.032611099 -0.000851350 -0.003087359 -0.033340020 -0.002356076 0.027878363 -0.025686481 0.002750425 0.025244441 0.028212207 -0.006390326 -0.007294134 0.012293287 -0.001162416 -0.005962436 -0.006631871 -0.004060770 0.012400712 -0.007920116 0.007228080 0.009752388 0.009295350 -0.014272672 0.001848693 -0.001953301 0.010856006 -0.000994924 -0.002632772 -0.000601279 0.003064022 0.003787446 0.004510039 0.003715504 -0.006869516 0.000933325 -0.013135201 -0.005830479 -0.002263689 -0.014495644 0.005720125 0.000555668 0.003458950 0.000097796 -0.006632523 -0.011382035 0.006552484 0.006350762 -0.010377355 -0.008310305 -0.000400422 0.003282321 0.000577374 0.007058532 -0.008515483 0.005151677 -0.006009848 0.001427734 -0.001692675 0.006479992 0.001871906 0.001771321 -0.006328379 -0.009000799 -0.005543745 0.008666978 -0.005351804 -0.004046003 -0.001768128 -0.003362866 0.010905704 -0.008960096 -0.004799584 0.006242997 0.002943203 -0.002233166 -0.011030580 0.003243917 -0.005243888 -0.001567464 0.001828743 0.005662627 0.000022857 -0.004025437 -0.004862650 -0.000542760 -0.000404801 0.006093249 0.001983072 0.000682132 0.011268852 -0.001428572 -0.000872620 0.010932064 0.002612287 0.085752035 0.020180841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1858.35948946135 -1858.35962357415 -0.000134112802 -1858.35961558290 0.000007991250 -1858.35962517700 -0.000009594095 -1858.35952188759 0.000103289409 -1858.35952161554 0.000000272044 -1858.35952241598 -0.000000800440 -1858.35952265006 -0.000000234079 -1858.35952274333 -0.000000093269 -1858.35952274477 -0.000000001434 -1858.35952274498 -0.000000000212 -1858.35952274503 -0.000000000047 -1858.35952274501 0.000000000020 -1858.35952275 13 1.851196165064e+03 -9.152904495616e+03 3.058767267870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.485079 -76.484916 -18.843107 -18.843088 -18.804653 -18.804633 -18.791676 -18.791401 -18.775225 -18.774886 -18.735779 -18.735660 -14.031916 -14.031513 -10.071222 -10.071190 -9.974745 -9.974271 -9.964805 -9.964581 -9.940964 -9.940702 -6.456475 -6.456303 -4.673888 -4.673708 -4.673039 -4.672881 -4.670327 -4.670152 -1.053051 -1.053031 -0.972502 -0.972437 -0.961308 -0.961160 -0.922119 -0.922033 -0.883887 -0.876423 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22.556198 22.581466 22.584269 22.655159 31.466626 31.489986 41.404993 41.408024 41.417822 41.419839 41.461760 41.462960 41.509780 41.510494 41.523615 41.526854 166.539604 166.548741 106.132839 106.132839 29.115844 29.115849 29.116894 29.116888 29.118213 29.118223 29.117590 29.117566 29.119464 29.119486 22.049582 22.049599 15.958017 15.958032 15.956945 15.956948 15.956240 15.956245 15.958508 15.957937 15.605965 15.605975 14.670893 14.670952 14.671565 14.671549 14.675340 14.675344 2.517064 2.517101 2.814775 2.817289 2.587204 2.584882 2.737443 2.740442 1.835828 1.959644 2.812463 2.730923 1.537413 1.602869 1.553252 1.695822 1.848139 1.792482 2.084653 2.088636 1.839239 1.566193 1.639467 1.353793 1.944192 1.475546 1.593292 1.466166 1.570197 1.653567 2.106741 1.980485 1.632508 1.621572 1.716140 1.748788 1.816090 1.618946 1.349719 1.812698 2.036620 1.917172 1.808563 1.576900 1.832633 1.568446 2.079198 2.120165 1.662400 2.401621 2.137611 2.344111 2.422505 2.267440 2.269904 2.291224 2.357595 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3.059772 2.973552 2.870984 2.689264 2.861149 2.793328 2.808322 2.934266 2.865871 2.853847 2.768665 2.714040 2.968912 2.675635 2.676212 2.885383 2.706639 2.784492 2.904090 2.952476 2.694244 2.679711 2.856250 2.776126 2.828601 2.925172 2.892003 3.051693 3.246294 3.197554 3.147855 3.697406 3.732204 4.721516 4.520818 4.645327 4.457800 4.186307 4.824018 4.104502 5.053763 5.103729 5.133133 5.101193 11.472264 11.473126 11.502069 11.517089 11.524840 11.515128 25.400988 25.399247 57.405776 57.403500 57.397715 57.382271 57.403274 57.393987 57.394786 57.388692 80.070582 80.070893 105.856737 105.856245 105.854689 105.854397 105.852488 105.852101 105.841421 105.842011 105.847187 105.847033 431.353770 431.363829 1.851196165064D+03 PT15455.500S 2017-06-10T12:26:16.000+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 35 36 37 38 39 40 P P O O O O O O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.314797 1.325744 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74232 1.22721 0.95493 1.02651 1.05495 0.28888 1.83251 1.82691 1.82917 0.16432 0.16657 0.16578 0.59566 0.51717 0.55098 0.23084 0.26327 0.31553 0.74232 1.22721 0.95491 1.02652 1.05471 0.28822 1.83253 1.82700 1.82910 0.16433 0.16651 0.16582 0.59576 0.51899 0.54956 0.23482 0.25598 0.31938 1.13237 0.85952 0.93661 0.95437 1.18416 1.04287 1.20873 0.46809 0.41251 0.48654 1.13238 0.85948 0.93682 0.95962 1.24209 1.07810 1.11285 0.53927 0.35270 0.47382 1.13237 0.85952 0.93661 0.95443 1.18178 1.02737 1.22674 0.46463 0.39248 0.50907 1.13238 0.85948 0.93682 0.95971 1.24290 1.09733 1.09288 0.53985 0.37717 0.44824 1.13272 0.85908 0.96284 1.00841 1.01294 1.11032 1.18803 0.38681 0.46837 0.50691 1.13272 0.85908 0.96258 1.00879 1.01703 1.09983 1.19466 0.38946 0.46361 0.50975 1.13235 0.85939 0.95469 0.88590 1.19163 1.06795 1.19118 0.42270 0.28631 0.40022 1.13235 0.85939 0.95475 0.88589 1.19379 1.07684 1.18010 0.42524 0.29695 0.38704 1.13247 0.85925 0.96584 0.86818 1.10228 1.22924 1.06317 0.41275 0.45832 0.20633 1.13247 0.85925 0.96562 0.86841 1.10043 1.21364 1.08102 0.41250 0.44020 0.22529 1.15904 0.83145 0.79951 0.65070 0.93267 0.91303 1.25862 0.07510 0.01193 0.43697 1.15904 0.83145 0.79933 0.65094 0.93262 0.90016 1.27144 0.07502 -0.00401 0.45378 1.17436 0.81417 0.73490 0.63470 0.76322 0.96722 0.89317 0.04942 0.26946 0.08838 1.17436 0.81417 0.73476 0.63582 0.76392 0.96645 0.89365 0.04979 0.26580 0.09187 1.17427 0.81423 0.71480 0.80400 0.90769 0.84805 0.90663 0.20259 0.11430 0.21780 1.17427 0.81423 0.71492 0.80311 0.90783 0.84825 0.90657 0.20306 0.11814 0.21422 1.17426 0.81422 0.73258 0.66139 0.93057 0.84800 0.88661 0.18600 0.08795 0.14065 1.17426 0.81422 0.73252 0.66179 0.92956 0.85196 0.88374 0.18646 0.09202 0.13851 1.17477 0.81393 0.82277 0.22335 0.72068 0.78723 0.88954 0.14267 0.07679 0.08156 1.17477 0.81393 0.82284 0.22334 0.71923 0.77464 0.90312 0.14339 0.06587 0.09028 0.51448 0.26038 0.51128 0.22284 0.51117 0.22153 0.51444 0.26018 0.50705 0.20931 0.50535 0.21119 0.50541 0.21155 0.50710 0.20868 0.50298 0.21122 0.50582 0.22990 0.50275 0.20895 0.50588 0.22962 0.46883 0.13690 0.45001 0.13212 0.46878 0.13680 0.44952 0.13232 0.46872 0.14085 0.46877 0.14098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P P O O O O O O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.246490 1.246318 -0.685766 -0.687113 -0.684992 -0.686748 -0.636415 -0.637526 -0.392328 -0.392336 -0.297839 -0.298829 -0.069000 -0.069758 -0.388986 -0.390598 -0.704358 -0.704600 -0.462226 -0.465026 0.266712 0.268588 0.225142 0.265883 0.267299 0.225373 0.283647 0.283459 0.283036 0.284227 0.285797 0.264281 0.288295 0.264498 0.394273 0.417868 0.394424 0.418153 0.390425 0.390256 0.00000 -4.27487426e-03 1.61593584e+00 1.36751425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0109 4.1073 0.3476 4.1220 -176.2623 -127.6300 -145.3310 0.0190 0.7868 1.4119 -26.5212 22.1111 4.4101 0.0190 0.7868 1.4119 -0.8292 191.1507 9.7037 0.3712 76.1060 7.0054 1.1701 44.2141 7.5791 2.1439 -9695.0678 -2615.9394 -950.5873 19.6682 -240.7631 41.7813 -56.5392 103.5391 -70.9232 -1265.8281 -1502.4858 -623.0602 14.8455 -225.0374 -44.9852 0 -1858.3595227 5.599E-9 6.285E-5 -19.7178436,16.4390495,3.2787942,0.0141363,0.5849872,1.0497446 C01 [X(C8H18N2O10P2)] -0.0042749 1.6159358 0.1367514 @ 0.000127582 -0.000177655 0.000003696 -0.000228244 -0.000026124 -0.000036484 0.000090638 0.000163358 -0.000042273 -0.000168832 0.000102947 -0.000007372 -0.000005798 0.000117748 0.000026270 -0.000004788 -0.000048338 0.000088623 -0.000057294 -0.000005435 -0.000017495 0.000089696 -0.000150397 0.000045089 0.000011996 0.000012582 0.000069078 -0.000030193 0.000029510 -0.000004553 0.000006750 -0.000004080 0.000059328 0.000027705 0.000049211 -0.000096371 -0.000019231 0.000061326 -0.000112883 0.000004449 -0.000087052 0.000107697 -0.000072024 -0.000048793 0.000078551 0.000081030 0.000006673 -0.000089747 -0.000042666 -0.000048575 0.000070586 0.000114196 0.000103997 -0.000106982 0.000148353 0.000047406 0.000080446 -0.000055253 0.000038451 -0.000023356 -0.000046373 -0.000081039 -0.000075167 0.000004702 -0.000086409 0.000101157 -0.000010927 -0.000000479 -0.000028352 0.000029046 -0.000002559 0.000006648 -0.000018870 0.000017457 -0.000027593 0.000005653 -0.000020604 0.000045223 -0.000004502 -0.000045231 -0.000000635 0.000004997 0.000004031 -0.000026583 -0.000016751 -0.000028936 0.000002144 -0.000009376 0.000021810 -0.000005832 -0.000032382 -0.000002130 -0.000021485 -0.000024795 0.000033489 0.000008269 0.000004957 0.000012239 -0.000005759 0.000005082 0.000007576 -0.000002860 -0.000021309 -0.000027233 0.000045468 0.000067929 0.000006906 -0.000068643 0.000012829 -0.000008845 -0.000066402 0.000035515 0.000044966 0.000000081 -0.000004089 0.000009818 0.000002670 0.000000592 0.000008413 0.000025803 346.0405219999999 AuxInfo=1/0/N:15,16,19,20,17,18,21,22,13,14,9,11,10,12,3,4,7,5,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16,18,19)(17,20)(21,22)/CRV:7.3,8.3,12.1,14.1,17.1,20.1,21.4,22.4/rA:40P4P4OOOOO1O1OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;;;;;s13;s14s15;s1s13;s2s14;s13;s14;s9s11s19;s10s12s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000075326 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C8H18N2O10P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.0405219999999 0 1 AuxInfo=1/0/N:15,16,19,20,17,18,21,22,13,14,9,11,10,12,3,4,7,5,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16,18,19)(17,20)(21,22)/CRV:7.3,8.3,12.1,14.1,17.1,20.1,21.4,22.4/rA:40P4P4OOOOO1O1OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;;;;;s13;s14s15;s1s13;s2s14;s13;s14;s9s11s19;s10s12s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11563.inp" -scrdir="/scratch/" chk=000075326-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 000075326 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 31 31 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000086 0.084055 0.027390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298242e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2384.5814971021 272 624 272 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.0405219999999 AuxInfo=1/0/N:15,16,19,20,17,18,21,22,13,14,9,11,10,12,3,4,7,5,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16,18,19)(17,20)(21,22)/CRV:7.3,8.3,12.1,14.1,17.1,20.1,21.4,22.4/rA:40P4P4OOOOO1O1OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;;;;;s13;s14s15;s1s13;s2s14;s13;s14;s9s11s19;s10s12s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.226267 0.000000 1.728229 7.487174 0.000000 1.731866 6.750082 2.668312 0.000000 7.512470 1.727670 7.378252 7.193911 0.000000 6.760289 1.731189 7.178804 6.649493 2.670390 0.000000 1.598798 8.628340 2.843315 2.800856 9.019114 8.018878 0.000000 8.615191 1.599274 8.985022 7.991062 2.843895 2.800479 9.962891 0.000000 4.720803 8.477033 6.445519 4.823682 9.578002 7.674471 4.215346 9.319759 0.000000 8.456012 4.723112 9.542146 7.647313 6.447775 4.818937 9.315780 4.201445 7.016634 0.000000 3.343635 7.242600 4.978013 2.774369 8.223725 6.833410 3.424496 8.180055 2.309018 6.439528 0.000000 7.241876 3.338366 8.201254 6.825999 4.972874 2.764926 8.201720 3.405832 6.467728 2.308918 5.965819 0.000000 2.817241 5.482990 4.079773 3.234144 6.212335 4.613778 3.612616 6.718221 3.716981 6.192895 2.950762 4.702580 0.000000 5.472793 2.810396 6.181163 4.598536 4.085027 3.228219 6.721602 3.589244 6.211109 3.715622 4.701695 2.950725 3.866034 0.000000 3.895541 4.104592 4.907945 3.807975 5.044895 3.339442 4.937169 5.263744 4.552286 4.960524 3.575084 3.380744 1.474706 2.553804 0.000000 4.098199 3.897678 5.022634 3.328941 4.928426 3.812941 5.270002 4.920938 4.972195 4.538048 3.378315 3.574432 2.554978 1.474378 1.561994 0.000000 1.915543 5.968901 2.822028 2.924869 6.315103 5.177839 2.959898 7.386391 4.630835 7.456434 3.690158 5.868747 1.443665 4.651010 2.528613 3.370638 0.000000 5.951356 1.913503 6.271794 5.155568 2.826472 2.919822 7.379690 2.953509 7.470796 4.643718 5.865923 3.694401 4.649372 1.444633 3.367754 2.528612 5.098654 0.000000 3.391805 6.622818 4.941405 3.865371 7.520682 5.654740 3.550908 7.697351 2.408102 6.412097 2.512811 5.160421 1.447842 4.800577 2.537572 3.491551 2.496056 5.816357 0.000000 6.617617 3.374271 7.494520 5.643483 4.931608 3.852302 7.708919 3.507945 6.441692 2.407976 5.164034 2.513098 4.803983 1.448060 3.494627 2.538227 5.820163 2.496795 5.432139 0.000000 3.569111 7.347433 5.278416 3.559627 8.358424 6.648998 3.448370 8.300386 1.385322 6.471498 1.255294 5.743463 2.531225 5.053461 3.382312 3.717135 3.451108 6.237253 1.542265 5.492441 0.000000 7.337610 3.563912 8.329519 6.632783 5.275293 3.551031 8.309836 3.423849 6.490208 1.385218 5.733624 1.255575 5.047161 2.530423 3.713495 3.375702 6.233495 3.458628 5.479535 1.542106 5.744177 0.000000 4.801560 4.256879 5.940051 4.721893 5.441339 3.293835 5.640000 5.167792 4.393507 4.281872 3.875982 2.636162 2.103006 2.841934 1.106680 2.194866 3.388039 3.831430 2.612686 3.351859 3.467112 3.129555 0.000000 4.271045 3.476070 4.939932 4.354995 4.181819 2.557485 5.466185 4.811878 5.558439 5.363753 4.602788 3.482334 2.118348 2.752839 1.107342 2.185094 2.678071 3.091699 3.361989 3.857629 4.398047 4.015502 1.769372 0.000000 3.463538 4.279652 4.156390 2.538414 4.971846 4.366970 4.805723 5.457160 5.364991 5.545459 3.474229 4.603914 2.754721 2.118301 2.185522 1.107363 3.096768 2.678824 3.854833 3.360950 4.012694 4.392753 3.097454 2.572464 0.000000 4.257725 4.798618 5.430955 3.293288 5.956545 4.721958 5.181144 5.613673 4.295143 4.366925 2.636527 3.869584 2.843284 2.102965 2.194699 1.106680 3.834732 3.389216 3.347324 2.612422 3.134511 3.452994 2.517871 3.097009 1.769542 0.000000 2.435656 6.722338 3.159740 3.822791 6.977780 5.731274 3.022730 8.153421 4.868412 8.237677 4.385760 6.517779 2.136266 5.640192 3.334671 4.396624 1.107872 6.055323 2.769574 6.769321 3.906649 7.024555 4.009267 3.367322 4.196665 4.831402 0.000000 2.467212 5.277948 2.749112 3.205981 5.403416 4.607522 3.803424 6.784908 5.619781 7.455151 4.460940 5.763953 2.100329 4.341977 2.583367 3.288264 1.101127 4.485798 3.418295 5.654345 4.373947 6.147885 3.572629 2.324686 2.872192 4.019720 1.797182 0.000000 5.254808 2.468621 5.355180 4.585881 2.766639 3.195400 6.769132 3.804203 7.458058 5.625372 5.758562 4.455670 4.330793 2.100335 3.274198 2.581176 4.477338 1.101085 5.642248 3.419125 6.144085 4.374329 4.004486 2.850924 2.328478 3.574663 5.422334 3.723855 0.000000 6.691586 2.435902 6.919194 5.694343 3.156204 3.820906 8.132110 3.024276 8.249457 4.897576 6.508530 4.400062 5.634066 2.138134 4.391979 3.330057 6.047642 1.107890 6.762051 2.776632 7.023882 3.926034 4.830576 4.190031 3.357242 4.007121 7.043043 5.423870 1.797228 0.000000 3.366833 7.473510 4.859049 4.266412 8.227726 6.399605 3.157141 8.625035 2.629088 7.477493 3.161091 6.128859 2.110754 5.813300 3.430359 4.474688 2.596925 6.728502 1.108562 6.518207 2.131004 6.538323 3.566855 4.069204 4.689591 4.391711 2.435178 3.638938 6.439485 7.698553 0.000000 4.474787 6.544352 5.969233 4.855895 7.593847 5.432999 4.632519 7.468124 2.573191 5.882869 3.208023 4.606533 2.118208 4.894036 2.707278 3.800157 3.349003 5.980101 1.108561 5.304203 2.141849 5.046595 2.313514 3.496821 4.418327 3.636991 3.533324 4.134341 5.972686 6.949135 1.774342 0.000000 7.468322 3.327650 8.198759 6.391797 4.825363 4.233265 8.636175 3.087861 7.511900 2.640627 6.139816 3.149923 5.814704 2.109648 4.473156 3.432481 6.730380 2.591397 6.518071 1.108455 6.555341 2.129000 4.389941 4.683730 4.071227 3.573685 7.703555 6.448539 3.638091 2.442651 7.596797 6.406385 0.000000 6.549186 4.458226 7.578683 5.429123 5.961390 4.851191 7.490983 4.584647 5.928672 2.562504 4.621920 3.217149 4.910707 2.119897 3.815834 2.714792 5.994151 3.346526 5.319519 1.108570 5.074240 2.142630 3.658527 4.431195 3.497422 2.322491 6.965065 5.994375 4.135360 3.528734 6.423309 5.232232 1.775536 0.000000 2.330216 8.326975 0.990578 3.034088 8.175781 8.113080 3.068693 9.804564 6.954233 10.314213 5.441199 9.084389 4.953465 6.934755 5.804154 5.786077 3.749978 7.016857 5.698412 8.220526 5.851646 9.139609 6.832307 5.890405 4.861137 6.101288 4.035910 3.735963 6.094770 7.571563 5.567639 6.764387 8.888684 8.231361 0.000000 2.282546 6.865328 3.571664 1.005864 7.535305 6.720204 2.954682 7.981679 4.032940 7.115312 1.847655 6.486607 3.114788 4.447528 3.667987 3.127592 3.227467 5.262710 3.444709 5.286404 2.813442 6.215980 4.411168 4.434209 2.615525 2.773761 4.118389 3.703419 4.887309 5.802880 3.968786 4.370898 6.103138 4.912341 3.939864 0.000000 8.357031 2.329698 8.183090 8.130720 0.990587 3.034597 9.843979 3.071279 10.348799 6.949562 9.105412 5.428952 6.966436 4.955157 5.807165 5.822091 7.063756 3.753683 8.246394 5.682495 9.167350 5.841619 6.108482 4.887561 5.921579 6.845004 7.636394 6.145688 3.752540 4.034423 8.917386 8.245979 5.525818 6.750363 8.992609 8.474657 0.000000 6.872265 2.279838 7.518509 6.716146 3.572111 1.006443 8.009116 2.946579 7.141739 4.022694 6.488994 1.834673 4.458446 3.105482 3.135330 3.667567 5.279230 3.222190 5.293175 3.428797 6.228825 2.800222 2.773242 2.633571 4.439504 4.404598 5.832684 4.903296 3.691399 4.118349 6.104880 4.911528 3.934706 4.364588 8.456751 6.637503 3.937304 0.000000 5.128631 9.073538 6.847243 5.014024 10.206126 8.406234 4.519850 9.859214 0.995933 7.343392 2.401105 7.068509 4.482329 6.634733 5.252961 5.427945 5.334859 7.931864 3.289690 6.775028 1.968616 6.935895 5.137045 6.302731 5.760046 4.611279 5.645960 6.305754 7.946473 8.617749 3.525683 3.517799 7.797750 6.121274 7.248118 4.137209 11.015278 7.866819 0.000000 9.053522 5.134440 10.171372 8.380103 6.850782 5.011307 9.857543 4.514116 7.341097 0.995909 7.038851 2.400800 6.615407 4.481258 5.416197 5.239186 7.916877 5.348549 6.743120 3.289402 6.915105 1.968504 4.596584 5.760203 6.290716 5.110258 8.605632 7.941865 6.310656 5.676699 7.758340 6.073714 3.532037 3.510786 10.982103 7.841528 7.244563 4.129478 7.724346 0.000000 C8H18N2O10P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.0405219999999 AuxInfo=1/0/N:15,16,19,20,17,18,21,22,13,14,9,11,10,12,3,4,7,5,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16,18,19)(17,20)(21,22)/CRV:7.3,8.3,12.1,14.1,17.1,20.1,21.4,22.4/rA:40P4P4OOOOO1O1OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;;;;;s13;s14s15;s1s13;s2s14;s13;s14;s9s11s19;s10s12s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3423892 0.1297640 0.1065451 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= 15576 NPrTT= 77542 LenC2= 12999 LenP2D= 39365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.77D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1857.41781192032 -1857.65245948440 -0.234647564084 -1857.58277822621 0.069681258191 -1856.07366783457 1.509110391643 -1856.07328234480 0.000385489772 -1841.25089639145 14.822385953344 -1855.75128492659 -14.500388535140 -1851.68306180963 4.068223116963 -1858.15075218858 -6.467690378953 -1858.24324517442 -0.092492985832 -1858.31465210250 -0.071406928087 -1858.35211020407 -0.037458101563 -1858.35917055961 -0.007060355543 -1858.35943744566 -0.000266886047 -1858.35945039064 -0.000012944984 -1858.35945571832 -0.000005327683 -1858.35945657732 -0.000000859000 -1858.35945669114 -0.000000113816 -1858.35945669959 -0.000000008452 -1858.35945670053 -0.000000000940 -1858.35945670079 -0.000000000264 -1858.35945670079 0.000000000007 -1858.35945670086 -0.000000000076 -1858.35945670088 -0.000000000015 -1858.35945670 24 1.851196533016e+03 -9.152904907445e+03 3.058767420626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447734. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.46D+02 4.02D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.12D+02 2.40D+00. 120 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 2.87D-01 6.07D-02. 120 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 2.27D-04 1.15D-03. 86 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.84D-08 1.45D-05. 11 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 3.67D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 8.58D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 580 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.971 0.188 193.724 -1.277 -0.047 150.788 313.205 0.396 335.378 16.052 -0.373 309.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4295.500S 2017-06-10T12:44:29.000+02:00 -76.48507 -76.48491 -18.84311 -18.84309 -18.80464 -18.80463 -18.79167 -18.79140 -18.77523 -18.77488 -18.73577 -18.73564 -14.03193 -14.03151 -10.07122 -10.07118 -9.97475 -9.97427 -9.96481 -9.96458 -9.94096 -9.94070 -6.45646 -6.45630 -4.67388 -4.67371 -4.67303 -4.67288 -4.67032 -4.67015 -1.05305 -1.05303 -0.97250 -0.97244 -0.96130 -0.96116 -0.92212 -0.92204 -0.88389 -0.87643 -0.86598 -0.86501 -0.72620 -0.71819 -0.70863 -0.66622 -0.63277 -0.60352 -0.58300 -0.57845 -0.54838 -0.53691 -0.49122 -0.48903 -0.48588 -0.47554 -0.47409 -0.47157 -0.46721 -0.46547 -0.45568 -0.45190 -0.42885 -0.42445 -0.41700 -0.41431 -0.39842 -0.39398 -0.38766 -0.37632 -0.37325 -0.37093 -0.36361 -0.36335 -0.36223 -0.35713 -0.33952 -0.33758 -0.32186 -0.31421 -0.31132 -0.30626 -0.30606 -0.28454 -0.28435 -0.28010 -0.27479 -0.26393 -0.26276 -0.23861 -0.23674 -0.23183 -0.23145 -0.20479 -0.18322 -0.08492 -0.08417 -0.03376 -0.03121 -0.00465 -0.00199 0.01150 0.01166 0.04076 0.04302 0.05515 0.05673 0.06208 0.06238 0.07511 0.08129 0.09278 0.09571 0.09933 0.10060 0.10233 0.10496 0.11054 0.11125 0.12105 0.13666 0.13983 0.14643 0.15621 0.15783 0.16270 0.16822 0.18010 0.18108 0.19309 0.20061 0.21909 0.22160 0.22203 0.23391 0.25490 0.25993 0.26386 0.27771 0.29659 0.31391 0.32730 0.33406 0.33552 0.33791 0.34635 0.35799 0.36258 0.36909 0.37265 0.38577 0.39447 0.39783 0.40752 0.41242 0.42695 0.43562 0.43649 0.44508 0.45062 0.45134 0.45681 0.46292 0.48285 0.49411 0.50478 0.52833 0.55135 0.58563 0.59793 0.59884 0.60339 0.60538 0.61385 0.63199 0.63441 0.64597 0.65225 0.66057 0.66379 0.68174 0.69274 0.71685 0.72109 0.72758 0.74034 0.74360 0.76077 0.76653 0.78108 0.78768 0.78978 0.79325 0.80562 0.81248 0.82907 0.84444 0.84758 0.85292 0.86482 0.87365 0.88795 0.89163 0.90973 0.91817 0.93511 0.93755 0.95103 0.95592 0.96528 0.98814 1.00773 1.00970 1.01537 1.03184 1.04732 1.05651 1.06168 1.08614 1.08913 1.11051 1.13424 1.14597 1.16185 1.20523 1.22188 1.25459 1.29515 1.31051 1.36863 1.40933 1.44328 1.44505 1.48868 1.48949 1.52687 1.53926 1.56006 1.68450 1.68782 1.69771 1.70214 4.64823 4.64974 4.68217 4.68941 4.69649 4.70003 6.18990 6.19890 22.32900 22.33831 22.47679 22.51257 22.55620 22.58146 22.58427 22.65516 31.46662 31.48998 41.40500 41.40803 41.41783 41.41984 41.46177 41.46297 41.50979 41.51050 41.52362 41.52686 166.53961 166.54875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P P O O O O O O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.246674 1.246403 -0.685799 -0.687172 -0.684991 -0.686736 -0.636518 -0.637578 -0.392308 -0.392342 -0.297862 -0.298868 -0.069036 -0.069878 -0.388962 -0.390634 -0.704334 -0.704724 -0.462208 -0.464750 0.266734 0.268614 0.225136 0.265876 0.267305 0.225389 0.283637 0.283480 0.283049 0.284241 0.285777 0.264324 0.288240 0.264460 0.394271 0.417852 0.394422 0.418148 0.390417 0.390254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P O O O O O O O O O O N N C C C C C C C C 1.246674 1.246403 -0.291528 -0.269321 -0.290570 -0.268588 -0.636518 -0.637578 -0.001891 -0.002088 -0.297862 -0.298868 -0.069036 -0.069878 0.102050 0.102061 -0.137217 -0.137434 0.087892 0.087950 0.266734 0.268614 0.00000 -5.72688280e-04 1.62174251e+00 1.22504834e-02 1.93970971e+02 1.87904663e-01 1.93724155e+02 -1.27699772e+00 -4.70412178e-02 1.50787944e+02 -13.2631 -12.5690 -7.1803 -2.7740 -0.0009 0.0013 0.0016 17.4320 25.2839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1206 16.7681 24.4819 27.8261 29.7687 54.0553 55.2530 62.2537 69.5554 101.5770 105.5612 128.3809 129.4240 132.3115 134.1507 186.2022 189.5398 196.4707 203.9098 206.3737 206.8136 242.2142 270.7315 293.0863 295.7001 319.6457 320.9734 341.5589 342.4851 355.5446 357.2177 369.6499 391.9592 430.8543 449.5447 462.8059 473.2508 488.1819 509.4162 595.9649 598.0850 615.0077 620.1094 638.1733 643.1329 646.6132 651.5864 699.8367 705.1893 747.7447 751.0680 767.6284 808.5289 811.2836 854.5122 883.1704 894.7720 899.6371 963.5017 964.5596 994.0712 995.0408 1011.8513 1032.8875 1040.9299 1047.9191 1060.2493 1066.7285 1151.4747 1155.8792 1158.6371 1172.7655 1175.8007 1208.8348 1221.2484 1270.4618 1274.2830 1278.1062 1300.9746 1302.2108 1322.9732 1348.8944 1356.0658 1359.1150 1364.8344 1373.1229 1373.3091 1388.1578 1411.4001 1411.7979 1417.0137 1418.3452 1460.7333 1476.8721 1641.9722 1644.1811 2968.7568 2969.2995 2977.4464 2979.1088 2979.8953 2986.4756 3029.5586 3030.7368 3034.8690 3061.2406 3104.3149 3104.9937 3324.1647 3335.0134 3510.5513 3510.8154 3593.6214 3593.7648 7.0854 7.9681 6.9058 7.2044 7.4547 5.7952 4.4090 7.8748 2.9411 9.5949 8.5817 5.8918 5.9830 6.0479 7.3610 4.7868 2.4024 4.2590 5.6849 3.7224 1.6754 2.4388 4.1249 2.8987 3.7165 6.5667 6.6533 3.8818 3.7682 3.1254 4.1471 2.6088 6.6701 3.0711 1.8392 2.9095 2.6061 3.0509 3.2228 4.5377 4.9084 5.5823 5.0477 1.2661 1.3239 1.2631 1.2172 6.0551 4.7291 5.7120 11.1057 1.3655 4.6961 4.4206 3.6896 2.9619 1.9609 2.2461 2.5154 2.6980 1.6983 1.6081 3.4163 2.6773 3.2398 2.5678 2.5091 2.1189 1.4565 1.4613 1.6827 1.4380 1.3623 1.4106 1.0966 1.5217 1.6547 1.5433 1.1616 1.1950 1.3377 1.9340 1.5925 1.5978 1.4900 1.7707 1.7258 1.2265 1.1025 1.1065 1.1551 1.1601 1.0971 1.0875 7.9386 7.9306 1.0597 1.0597 1.0603 1.0652 1.0658 1.0606 1.1006 1.1005 1.1022 1.1064 1.0982 1.0980 1.0658 1.0658 1.0643 1.0643 1.0662 1.0662 0.0005 0.0013 0.0024 0.0033 0.0039 0.0100 0.0079 0.0180 0.0084 0.0583 0.0563 0.0572 0.0590 0.0624 0.0780 0.0978 0.0508 0.0969 0.1393 0.0934 0.0422 0.0843 0.1781 0.1467 0.1915 0.3953 0.4039 0.2668 0.2604 0.2328 0.3118 0.2100 0.6038 0.3359 0.2190 0.3672 0.3439 0.4284 0.4928 0.9496 1.0345 1.2440 1.1436 0.3038 0.3226 0.3112 0.3045 1.7473 1.3856 1.8817 3.6911 0.4741 1.8087 1.7142 1.5873 1.3611 0.9250 1.0711 1.3758 1.4789 0.9888 0.9381 2.0608 1.6829 2.0683 1.6614 1.6618 1.4206 1.1378 1.1503 1.3309 1.1652 1.1096 1.2145 0.9636 1.4471 1.5831 1.4854 1.1584 1.1939 1.3795 2.0733 1.7254 1.7389 1.6353 1.9670 1.9177 1.3925 1.2939 1.2994 1.3665 1.3751 1.3793 1.3976 12.6103 12.6315 5.5026 5.5049 5.5384 5.5697 5.5762 5.5736 5.9516 5.9558 5.9811 6.1089 6.2353 6.2372 6.9390 6.9843 7.7278 7.7290 8.1126 8.1132 2.4253 1.0822 2.2544 1.6932 1.8773 1.3154 0.0921 2.3624 3.6286 0.9470 0.5878 1.1433 1.9410 4.8119 8.3017 16.5117 71.2649 6.1388 10.8705 18.4750 0.4731 69.7780 8.5417 1.4786 7.9317 6.2061 20.3699 49.6800 151.8802 0.7824 8.9059 50.0036 25.2146 33.5331 3.8306 25.0945 20.9370 44.2456 8.6901 11.0241 19.1890 84.7003 2.9452 88.3800 79.3872 381.3368 104.2207 105.4659 260.4107 122.8284 152.2677 31.9653 18.6322 7.8020 5.2464 0.4595 11.2526 16.6545 78.9231 3.3001 8.8397 32.4343 37.2081 271.0740 56.1554 153.1001 489.6142 43.0399 9.5273 140.1273 20.0329 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