Gaussian 09 GINC-KIMIK2024 CBGUSER 000176718 EM64L-G09RevD.01 15-Sep-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 336.21039999999977 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,9,10,11,12,7,8,19,20,15,16,13,14,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s13;s4s14;s5s13;s6s14;s17;s18s19;s15;s16s21;s19;s20;s23;s24s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6924.inp" -scrdir="/scratch/" chk=000176718.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 000176718 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 23 23 24 24 25 25 26 7 9 8 10 11 15 12 16 17 18 9 11 27 10 12 28 29 30 31 32 33 34 35 36 14 15 17 16 18 21 22 19 20 20 23 24 22 37 38 25 39 26 40 26 41 42 1.4203 1.4335 1.4203 1.4334 1.4259 1.3634 1.4258 1.3635 1.2247 1.2245 1.4846 1.5139 1.0794 1.4846 1.5138 1.0796 1.0822 1.0824 1.0823 1.0823 1.0972 1.0965 1.0973 1.0965 1.3965 1.4 1.4772 1.4 1.4772 1.3952 1.3951 1.4771 1.4772 1.3964 1.4 1.4001 1.3935 1.0868 1.0867 1.3952 1.0866 1.3952 1.0866 1.3935 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 12 1 1 9 9 11 2 2 10 10 12 1 1 7 7 29 2 2 8 8 31 3 3 3 7 7 33 4 4 4 8 8 35 14 14 15 13 13 16 3 3 13 4 4 14 5 5 13 6 6 14 17 17 20 18 18 19 15 15 22 16 16 21 19 19 25 20 20 26 23 23 26 24 24 25 3 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 11 27 11 27 27 12 28 12 28 28 29 30 29 30 30 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 15 17 17 16 18 18 13 21 21 14 22 22 13 19 19 14 20 20 20 23 23 19 24 24 22 37 37 21 38 38 25 39 39 26 40 40 26 41 41 25 42 42 116.9848 116.9855 112.5702 119.8094 119.218 119.4936 114.9623 112.5695 119.8069 119.2254 119.4902 114.9625 117.4451 117.3965 119.3658 118.2294 114.6774 117.4061 117.4395 118.2397 119.3558 114.6749 109.0065 111.246 108.8172 108.4614 110.7334 108.5818 109.0043 111.2502 108.8159 108.4538 110.7453 108.577 119.9191 120.4723 119.6086 119.9113 120.4802 119.6084 122.8488 117.1686 119.9825 122.8211 117.1914 119.9875 121.7296 119.2243 119.046 121.7402 119.2166 119.0433 120.4817 119.6025 119.9158 120.4765 119.6018 119.9217 120.0984 121.044 118.8547 120.1011 121.0489 118.8476 119.9795 121.431 118.5894 119.9739 121.4282 118.5979 120.1046 119.9443 119.951 120.1044 119.9424 119.9532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 15 15 15 11 11 16 16 16 12 12 11 11 27 27 1 1 1 9 9 9 27 27 27 12 12 28 28 2 2 2 10 10 10 28 28 28 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 3 3 13 13 4 4 14 14 5 5 13 13 6 6 14 14 17 17 23 23 17 17 20 20 18 18 19 19 15 15 37 37 19 19 39 39 20 20 40 40 23 23 41 41 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 15 15 12 12 12 16 16 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 7 33 34 13 21 8 35 36 14 22 29 30 29 30 3 33 34 3 33 34 3 33 34 31 32 31 32 4 35 36 4 35 36 4 35 36 16 18 16 18 3 21 3 21 5 19 5 19 4 22 4 22 6 20 6 20 22 37 22 37 21 38 21 38 20 23 20 23 19 24 19 24 18 24 18 24 25 39 25 39 26 40 26 40 16 38 16 38 26 41 26 41 25 42 25 42 24 42 24 42 -150.6025 -31.0466 88.5368 120.0962 -60.001 -150.6008 -31.0532 88.526 120.0 -60.0043 5.6395 153.399 -145.0389 2.7205 -126.5835 112.1475 -6.9032 -60.4728 178.2582 59.2075 91.4819 -29.7871 -148.8378 153.3983 5.6437 2.7106 -145.0441 -126.5884 112.1434 -6.9038 -60.4807 178.2511 59.2039 91.4818 -29.7864 -148.8336 -0.0326 179.9745 179.9576 -0.0352 179.9159 0.0158 -0.0744 -179.9746 -179.966 0.0303 0.0243 -179.9794 -179.9752 0.0292 0.0177 -179.9779 -179.9521 0.0253 0.0551 -179.9676 -179.9011 -0.5144 0.0046 179.3913 179.9953 -0.5742 -0.0089 179.4216 179.9809 -0.0083 -0.0155 179.9953 179.9675 -0.0386 -0.0104 179.9835 0.0061 -179.9877 179.9953 0.0015 179.9818 -0.0078 -0.0075 -179.9972 -179.9831 -0.0014 0.0108 179.9925 -0.0081 -179.451 -179.4081 1.1489 0.0012 -179.9912 179.9912 -0.0012 -0.0171 179.9878 -179.9994 0.0056 0.0111 -179.9938 -179.9965 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14603 LenP2D= 45489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00259 0.00583 0.01068 0.01195 0.01350 0.01558 0.01634 0.01716 0.01803 0.01861 0.01908 0.02115 0.02115 0.02120 0.02121 0.02133 0.02153 0.02159 0.02160 0.02160 0.02165 0.02176 0.02204 0.02304 0.02329 0.02410 0.03123 0.03250 0.03838 0.04388 0.04439 0.04890 0.05573 0.05719 0.05869 0.05978 0.10896 0.10940 0.12602 0.13337 0.13432 0.14276 0.14344 0.15278 0.15874 0.15931 0.15990 0.16000 0.16000 0.16000 0.16001 0.16003 0.16023 0.16080 0.19045 0.19923 0.21341 0.21977 0.22000 0.22491 0.22523 0.23785 0.24027 0.24469 0.24507 0.24999 0.25000 0.25000 0.25003 0.25034 0.25696 0.27418 0.27878 0.30700 0.30815 0.30965 0.31647 0.33459 0.33801 0.33904 0.33991 0.34077 0.34166 0.35026 0.35121 0.35195 0.35209 0.35233 0.35260 0.35280 0.35467 0.35585 0.35693 0.35716 0.35728 0.35802 0.35974 0.36055 0.36398 0.38406 0.40171 0.40988 0.41597 0.41639 0.41893 0.42629 0.43039 0.45521 0.45961 0.46052 0.46181 0.46451 0.46681 0.48450 0.51800 0.52375 0.60961 0.87268 0.93367 RFO step: Lambda=-1.38978352D-07. 1 2 3 0.00148962 0.00000111 0.00000000 0.00000248 0.00000243 0.00000243 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.85458 2.86524 2.85458 2.86524 2.79231 2.62930 2.79230 2.62929 2.40422 2.40422 2.82258 2.85839 2.07162 2.82258 2.85839 2.07162 2.07294 2.07036 2.07036 2.07294 2.09546 2.09441 2.09546 2.09442 2.73086 2.71527 2.83860 2.71526 2.83860 2.67777 2.67774 2.82691 2.82690 2.67818 2.68022 2.68022 2.64274 2.06496 2.06497 2.65987 2.06789 2.65987 2.06789 2.68281 2.06994 2.06994 2.06816 2.06817 1.98050 2.00327 2.11029 2.07458 2.01795 1.98050 2.00328 2.11031 2.07458 2.01794 2.00237 2.00376 2.08150 2.08046 2.02676 2.00376 2.00237 2.08046 2.08150 2.02676 1.84198 1.92231 1.93688 1.92988 1.92563 1.90669 1.84196 1.92230 1.93691 1.92988 1.92564 1.90669 2.08194 2.10543 2.09581 2.08197 2.10544 2.09577 2.06935 2.12156 2.09227 2.06934 2.12157 2.09227 2.14690 2.07739 2.05888 2.14690 2.07739 2.05888 2.11881 2.07347 2.09090 2.11880 2.07346 2.09092 2.10892 2.10334 2.07092 2.10890 2.10334 2.07094 2.09798 2.06026 2.12495 2.09798 2.06027 2.12494 2.09430 2.09520 2.09368 2.09429 2.09521 2.09369 -3.11030 -1.02687 1.08679 3.10873 -0.03703 -3.11033 -1.02693 1.08675 3.10866 -0.03715 0.03716 2.70831 -2.66628 0.00488 -2.86818 1.33659 -0.77467 -1.66930 2.53547 0.42421 1.04756 -1.03085 3.14107 2.70832 0.03716 0.00489 -2.66627 -2.86830 1.33650 -0.77476 -1.66942 2.53538 0.42412 1.04743 -1.03095 3.14097 0.01517 -3.12488 -3.12493 0.01820 3.12686 -0.01064 -0.01622 3.12947 3.12564 -0.01187 -0.01445 3.13123 3.12665 -0.01081 -0.01647 3.12926 3.12474 -0.01318 -0.01530 3.12997 -3.13583 0.00308 0.00154 3.14045 -3.13562 0.00328 0.00171 3.14061 -3.13701 0.00641 0.00067 -3.13910 -3.13609 0.00711 0.00198 -3.13800 0.00406 -3.13916 -3.13938 0.00059 3.13956 -0.00170 -0.00024 -3.14149 3.13969 -0.00161 -0.00032 3.14156 0.00301 -3.13594 -3.13594 0.00830 -0.00038 3.14146 3.14086 -0.00048 -0.00030 3.14152 3.14099 -0.00037 0.00065 -3.14117 -3.14119 0.00017 0.00005 0.00002 0.00005 0.00002 -0.00006 0.00004 -0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00003 -0.00009 -0.00002 -0.00008 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 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-0.00022 -0.00029 -0.00014 0.00070 0.00063 0.00075 0.00072 0.00065 0.00076 0.00060 0.00053 0.00064 0.00003 0.00012 0.00017 0.00025 0.00000 -0.00004 -0.00013 -0.00018 -0.00045 -0.00019 -0.00031 -0.00006 0.00001 -0.00001 -0.00008 -0.00010 -0.00030 -0.00015 -0.00022 -0.00006 -0.00002 0.00010 0.00003 0.00014 -0.00002 0.00007 0.00000 0.00009 0.00027 0.00027 0.00003 0.00002 0.00013 0.00017 -0.00002 0.00003 0.00008 0.00003 0.00008 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00006 -0.00004 -0.00001 0.00000 -0.00001 -0.00010 -0.00012 -0.00021 -0.00002 0.00005 -0.00002 0.00005 -0.00002 0.00004 -0.00004 0.00003 0.00004 -0.00003 -0.00003 -0.00009 0.00016 0.00008 0.00016 0.00008 -0.00013 0.00004 -0.00012 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00015 -0.00004 -0.00019 -0.00002 -0.00016 -0.00005 -0.00003 -0.00010 -0.00010 -0.00002 0.00003 0.00003 0.00005 -0.00003 -0.00003 -0.00007 0.00000 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00023 0.00021 0.00000 -0.00006 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00000 0.00001 -0.00009 0.00002 0.00006 0.00008 -0.00009 0.00002 -0.00009 0.00008 0.00006 -0.00009 0.00001 0.00002 0.00006 0.00001 0.00001 -0.00010 0.00001 0.00002 0.00006 0.00001 0.00001 -0.00010 0.00000 0.00001 -0.00001 -0.00005 -0.00002 0.00007 -0.00026 0.00018 0.00008 -0.00021 0.00013 0.00008 -0.00007 0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00003 0.00005 -0.00002 -0.00007 -0.00006 0.00014 -0.00005 -0.00007 0.00012 0.00001 -0.00009 0.00008 0.00002 -0.00010 0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00175 0.00177 0.00170 -0.00048 -0.00064 0.00180 0.00183 0.00175 -0.00042 -0.00062 -0.00010 0.00001 -0.00019 -0.00008 -0.00098 -0.00101 -0.00090 -0.00097 -0.00100 -0.00089 -0.00089 -0.00092 -0.00081 0.00000 -0.00011 -0.00008 -0.00019 -0.00097 -0.00100 -0.00088 -0.00095 -0.00099 -0.00087 -0.00088 -0.00091 -0.00079 0.00089 0.00157 0.00161 0.00228 -0.00078 -0.00063 -0.00149 -0.00134 -0.00199 -0.00174 -0.00127 -0.00102 -0.00080 -0.00059 -0.00147 -0.00127 -0.00195 -0.00161 -0.00127 -0.00092 0.00021 0.00040 0.00005 0.00024 0.00023 0.00040 0.00002 0.00019 0.00079 0.00077 0.00055 0.00053 0.00075 0.00077 0.00042 0.00044 0.00008 0.00006 0.00010 0.00008 -0.00003 -0.00003 -0.00006 -0.00006 -0.00007 -0.00006 -0.00005 -0.00004 0.00026 0.00009 0.00008 -0.00009 0.00000 0.00006 0.00000 0.00006 0.00000 0.00006 -0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00009 2.85474 2.86532 2.85474 2.86532 2.79219 2.62934 2.79217 2.62933 2.40425 2.40425 2.82255 2.85836 2.07157 2.82256 2.85837 2.07157 2.07293 2.07035 2.07035 2.07293 2.09545 2.09441 2.09545 2.09442 2.73071 2.71523 2.83842 2.71524 2.83844 2.67771 2.67771 2.82680 2.82680 2.67816 2.68025 2.68025 2.64279 2.06493 2.06494 2.65980 2.06790 2.65980 2.06790 2.68281 2.06992 2.06992 2.06839 2.06838 1.98050 2.00321 2.11032 2.07459 2.01796 1.98050 2.00322 2.11033 2.07459 2.01795 2.00228 2.00378 2.08156 2.08054 2.02668 2.00378 2.00228 2.08054 2.08156 2.02667 1.84199 1.92233 1.93694 1.92989 1.92564 1.90659 1.84197 1.92232 1.93697 1.92989 1.92565 1.90658 2.08194 2.10545 2.09579 2.08193 2.10542 2.09583 2.06909 2.12173 2.09235 2.06913 2.12170 2.09235 2.14683 2.07744 2.05891 2.14686 2.07741 2.05891 2.11877 2.07352 2.09090 2.11877 2.07352 2.09090 2.10885 2.10328 2.07105 2.10885 2.10327 2.07106 2.09799 2.06017 2.12502 2.09799 2.06018 2.12502 2.09430 2.09519 2.09370 2.09429 2.09520 2.09370 -3.10855 -1.02510 1.08849 3.10825 -0.03767 -3.10853 -1.02510 1.08850 3.10824 -0.03777 0.03705 2.70832 -2.66646 0.00480 -2.86916 1.33558 -0.77556 -1.67027 2.53447 0.42333 1.04666 -1.03178 3.14027 2.70831 0.03705 0.00481 -2.66646 -2.86926 1.33550 -0.77564 -1.67037 2.53440 0.42325 1.04656 -1.03186 3.14018 0.01606 -3.12331 -3.12333 0.02048 3.12608 -0.01126 -0.01771 3.12814 3.12365 -0.01361 -0.01571 3.13021 3.12586 -0.01140 -0.01794 3.12799 3.12279 -0.01478 -0.01656 3.12904 -3.13562 0.00347 0.00159 3.14068 -3.13539 0.00368 0.00173 3.14080 -3.13622 0.00718 0.00122 -3.13857 -3.13534 0.00788 0.00240 -3.13756 0.00413 -3.13910 -3.13928 0.00067 3.13952 -0.00173 -0.00030 -3.14155 3.13962 -0.00166 -0.00037 3.14153 0.00327 -3.13584 -3.13586 0.00821 -0.00038 3.14152 3.14086 -0.00042 -0.00030 3.14158 3.14097 -0.00033 0.00068 -3.14120 -3.14122 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000019 0.006279 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.422060e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 23 23 24 24 25 25 26 7 9 8 10 11 15 12 16 17 18 9 11 27 10 12 28 29 30 31 32 33 34 35 36 14 15 17 16 18 21 22 19 20 20 23 24 22 37 38 25 39 26 40 26 41 42 1.5106 1.5162 1.5106 1.5162 1.4776 1.3914 1.4776 1.3914 1.2723 1.2723 1.4936 1.5126 1.0963 1.4936 1.5126 1.0963 1.097 1.0956 1.0956 1.097 1.1089 1.1083 1.1089 1.1083 1.4451 1.4369 1.5021 1.4369 1.5021 1.417 1.417 1.4959 1.4959 1.4172 1.4183 1.4183 1.3985 1.0927 1.0927 1.4075 1.0943 1.4075 1.0943 1.4197 1.0954 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 12 1 1 9 9 11 2 2 10 10 12 1 1 7 7 29 2 2 8 8 31 3 3 3 7 7 33 4 4 4 8 8 35 14 14 15 13 13 16 3 3 13 4 4 14 5 5 13 6 6 14 17 17 20 18 18 19 15 15 22 16 16 21 19 19 25 20 20 26 23 23 26 24 24 25 3 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 11 27 11 27 27 12 28 12 28 28 29 30 29 30 30 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 15 17 17 16 18 18 13 21 21 14 22 22 13 19 19 14 20 20 20 23 23 19 24 24 22 37 37 21 38 38 25 39 39 26 40 40 26 41 41 25 42 42 118.4971 118.4973 113.4742 114.779 120.911 118.8649 115.6202 113.4743 114.7795 120.9116 118.8649 115.6195 114.7275 114.8071 119.2613 119.2013 116.125 114.8071 114.7273 119.2015 119.2613 116.1249 105.5376 110.1405 110.9752 110.5742 110.3304 109.2453 105.5365 110.1398 110.9766 110.574 110.331 109.2452 119.2865 120.6324 120.081 119.2884 120.633 120.0786 118.5653 121.5562 119.8781 118.5644 121.5568 119.8784 123.0086 119.0257 117.9654 123.0085 119.0259 117.9652 121.3987 118.8013 119.7999 121.3983 118.8006 119.801 120.8325 120.5125 118.6548 120.8311 120.5126 118.6561 120.2054 118.0442 121.7504 120.2051 118.0449 121.75 119.9945 120.0462 119.9593 119.994 120.0466 119.9594 -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|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 15 11 11 16 16 16 12 12 11 11 27 27 1 1 1 9 9 9 27 27 27 12 12 28 28 2 2 2 10 10 10 28 28 28 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 3 3 13 13 4 4 14 14 5 5 13 13 6 6 14 14 17 17 23 23 17 17 20 20 18 18 19 19 15 15 37 37 19 19 39 39 20 20 40 40 23 23 41 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 11 11 11 15 15 12 12 12 16 16 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 7 33 34 13 21 8 35 36 14 22 29 30 29 30 3 33 34 3 33 34 3 33 34 31 32 31 32 4 35 36 4 35 36 4 35 36 16 18 16 18 3 21 3 21 5 19 5 19 4 22 4 22 6 20 6 20 22 37 22 37 21 38 21 38 20 23 20 23 19 24 19 24 18 24 18 24 25 39 25 39 26 40 26 40 16 38 16 38 26 41 26 41 25 42 25 42 24 42 24 -178.2072 -58.8355 62.2686 178.1173 -2.1215 -178.209 -58.8385 62.266 178.1129 -2.1283 2.1288 155.1748 -152.7664 0.2796 -164.3348 76.5811 -44.3852 -95.644 145.2719 24.3056 60.0205 -59.0636 179.9701 155.175 2.1289 0.2802 -152.7659 -164.3415 76.576 -44.3905 -95.6507 145.2668 24.3003 60.0136 -59.069 179.9646 0.8691 -179.0426 -179.0454 1.0428 179.1558 -0.6095 -0.9292 179.3056 179.0861 -0.6801 -0.8278 179.406 179.144 -0.6191 -0.9438 179.2932 179.0346 -0.755 -0.8765 179.3339 -179.6697 0.1762 0.0884 179.9343 -179.6576 0.1879 0.0982 179.9437 -179.7376 0.3671 0.0382 -179.8571 -179.6846 0.4075 0.1137 -179.7943 0.2324 -179.8606 -179.8734 0.0337 179.8833 -0.0973 -0.0137 -179.9943 179.8912 -0.0921 -0.0182 179.9984 0.1725 -179.6758 -179.6762 0.4755 -0.0218 179.9925 179.9581 -0.0277 -0.0172 179.9959 179.9655 -0.0214 0.0373 -179.9758 -179.9769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 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12.523852 13.644163 0.000000 11.536167 2.212167 8.487194 3.475374 9.119417 4.993371 10.536508 2.244110 11.624945 1.096954 9.108479 2.827786 6.821723 5.587261 7.160128 4.578631 7.999015 5.704632 8.056770 7.067489 6.392773 5.098538 9.349872 7.588019 9.743052 8.941057 10.748612 3.165445 11.475773 12.523651 1.860645 0.000000 2.932553 9.202464 2.131038 6.421533 4.553188 7.542102 2.167113 8.378262 3.468911 9.124569 1.108869 6.890289 4.107320 5.129266 2.761959 5.120108 4.816927 6.533303 6.278128 6.978311 2.798058 4.116218 7.193151 8.381971 8.552350 9.079758 2.578084 8.921531 3.798694 4.382340 10.097432 8.694432 0.000000 2.681153 9.295525 2.141076 6.470633 4.605319 7.584797 2.163607 8.409782 2.719695 9.402947 1.108315 6.922939 4.155186 5.177379 2.798390 5.165735 4.868336 6.580552 6.329610 7.028154 2.826565 4.152221 7.244143 8.431420 8.603058 9.130077 3.120357 8.782072 2.522203 3.792323 10.364052 9.173157 1.807795 0.000000 9.202725 2.932510 6.421733 2.131020 7.542060 4.552686 8.378505 2.167111 9.124977 3.468897 6.890499 1.108868 5.129326 4.107280 5.120249 2.761959 6.533311 4.816729 6.978422 6.278182 4.116356 2.798145 8.382178 7.193257 9.080006 8.552562 8.921687 2.578105 8.694957 10.097851 4.382336 3.798676 6.785725 6.567175 0.000000 9.295333 2.681202 6.470513 2.141086 7.584926 4.605553 8.409579 2.163618 9.402888 2.719704 6.922764 1.108317 5.177376 4.155200 5.165666 2.798385 6.580563 4.868372 7.027953 6.329401 4.152135 2.826511 8.431107 7.243790 9.129647 8.602612 8.781766 3.120360 9.173231 10.363980 3.792328 2.522200 6.566799 6.836159 1.807795 0.000000 4.701916 7.145716 2.710995 4.596919 5.015080 6.216703 3.989995 6.357730 4.916175 7.254185 2.485701 4.846766 3.465177 3.942400 2.185024 3.427690 4.728750 5.444268 6.020196 6.301518 1.092732 2.148351 7.231451 7.694684 8.463538 8.666244 4.606289 6.876819 4.753929 5.944259 8.256974 6.975072 2.270830 2.273085 4.592100 4.622144 0.000000 7.145706 4.701940 4.596945 2.710996 6.216784 5.015001 6.357723 3.990015 7.254269 4.916163 4.846760 2.485716 3.942441 3.465170 3.427725 2.185018 5.444311 4.728709 6.301521 6.020172 2.148368 1.092736 7.694691 7.231399 8.666224 8.463498 6.876760 4.606326 6.975233 8.257057 5.944251 4.753888 4.591945 4.622253 2.270918 2.273042 2.446514 0.000000 7.875251 11.013293 5.011991 7.304950 2.434510 5.796392 6.437786 9.574184 6.871177 10.260049 6.375050 8.725002 4.168001 4.961682 5.135069 6.376738 2.675835 4.699254 2.160656 3.431492 6.493314 7.012459 1.094281 3.920891 2.190810 3.452345 6.090326 9.524387 7.065183 6.859022 10.681126 10.141316 6.957412 7.007176 9.014001 9.061423 7.309133 8.104844 0.000000 11.013467 7.874935 7.305036 5.011844 5.796411 2.434509 9.574319 6.437525 10.260419 6.870725 8.725068 6.374876 4.961701 4.167997 6.376759 5.135010 4.699272 2.675832 3.431508 2.160664 7.012433 6.493266 3.920891 1.094281 3.452336 2.190804 9.524412 6.090151 10.141823 10.681540 6.858522 7.064654 9.013782 9.061703 6.957450 7.006838 8.104818 7.309061 5.014515 0.000000 10.400419 11.742018 7.370780 8.275513 4.860983 6.123747 8.957092 10.266492 9.369724 10.811133 8.793782 9.752767 5.991999 6.287785 7.223307 7.703301 4.681381 5.421792 3.442726 3.926168 8.456459 8.661766 2.173691 3.439635 1.095365 2.183684 8.605154 10.046464 9.492711 9.332827 10.986048 10.799258 9.323567 9.373703 10.168614 10.217814 9.397032 9.718641 2.531885 4.360664 0.000000 11.742336 10.400036 8.275647 7.370627 6.123766 4.860975 10.266706 8.956829 10.811791 9.369006 9.752894 8.793616 6.287806 5.991989 7.703348 7.223251 5.421813 4.681372 3.926185 3.442725 8.661770 8.456429 3.439642 2.173692 2.183685 1.095364 10.046429 8.605151 10.800191 10.986772 9.332033 9.491729 10.168313 10.218294 9.323807 9.373192 9.718656 9.396981 4.360672 2.531881 2.513701 0.000000 0.2122402 0.1312716 0.0821675 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14317 LenP2D= 44163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 269 270 271 272 273 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1221.02658833967 -1221.12727403046 -0.100685690796 -1221.24087217985 -0.113598149387 -1220.60410240308 0.636769776773 -1221.30674800871 -0.702645605634 -1221.35886945064 -0.052121441930 -1221.35935795289 -0.000488502251 -1221.35937278040 -0.000014827508 -1221.35938316581 -0.000010385411 -1221.35938518931 -0.000002023500 -1221.35906700496 0.000318184352 -1221.35906771021 -0.000000705249 -1221.35906737167 0.000000338536 -1221.35906792238 -0.000000550715 -1221.35906793079 -0.000000008404 -1221.35906793279 -0.000000001998 -1221.35906793297 -0.000000000187 -1221.35906793310 -0.000000000123 -1221.35906793304 0.000000000060 -1221.35906793 19 1.218014166196e+03 -7.313105462815e+03 2.644667923280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00541790e-04 6.17917586e-01 -1.67328146e-04 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047818780 -0.048329855 0.026674223 -0.047764863 -0.048352368 -0.026789525 0.007112215 0.020800816 -0.021482545 -0.007040456 0.020733139 0.021567136 0.067908682 0.005948435 -0.009686980 -0.068196984 0.005883858 0.009735693 -0.040097229 0.013169460 -0.004633460 0.040020574 0.013241955 0.004657404 -0.007118463 0.021926130 -0.025609623 0.007189353 0.021845224 0.025668933 0.011718258 -0.006680281 0.012914154 -0.011672136 -0.006695610 -0.012992076 0.013472214 0.008639190 -0.003039735 -0.013425900 0.008525347 0.003039742 -0.002736557 -0.012310734 0.001267712 0.002631884 -0.012190478 -0.001336947 -0.038944143 0.001824535 0.006361955 0.039216571 0.001963827 -0.006365681 0.003244227 -0.001468212 -0.000189310 -0.003283512 -0.001483453 0.000178244 -0.012841189 -0.012984298 0.003000980 0.012888925 -0.012977072 -0.002969540 0.009715127 0.007550423 -0.001494516 -0.009633065 0.007455028 0.001446306 0.010572004 0.006285807 -0.001694795 -0.010619917 0.006334665 0.001707890 0.006160256 0.007374478 0.008749911 -0.006134950 0.007305968 -0.008699553 -0.004101510 -0.005538919 -0.007301708 0.008709528 0.005767228 -0.000094392 -0.008772072 0.005824149 0.000078194 0.004069192 -0.005518951 0.007274297 -0.006159806 -0.000169807 0.005846562 0.006400634 -0.008009299 0.000738485 0.006161345 -0.000166750 -0.005802673 -0.006413709 -0.008016767 -0.000753964 0.005287922 -0.003007164 -0.000578711 -0.005343184 -0.003089214 0.000596763 0.004948142 -0.005957887 -0.000863204 -0.004979183 -0.005954250 0.000884252 0.003422583 0.005280780 -0.000568588 -0.003389590 0.005220927 0.000558689 0.068196984 0.016775525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.41231469571 -1221.41233846654 -0.000023770834 -1221.41233481034 0.000003656204 -1221.41233896271 -0.000004152368 -1221.41233908145 -0.000000118743 -1221.41233909560 -0.000000014152 -1221.41233909742 -0.000000001817 -1221.41233909768 -0.000000000264 -1221.41233909767 0.000000000009 -1221.41233910 9 1.215774511067e+03 -7.170785941509e+03 2.574903767101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.85892 0.98049 0.96361 1.17474 1.01304 1.10921 0.39859 0.32647 0.34072 1.13277 0.85892 0.98049 0.96361 1.17499 1.01280 1.10920 0.39872 0.32635 0.34071 1.13236 0.85926 0.95073 0.90559 1.01299 1.12013 1.28892 0.21583 0.27602 0.44550 1.13236 0.85926 0.95073 0.90559 1.01313 1.11997 1.28894 0.21597 0.27586 0.44551 1.13256 0.85910 0.97890 0.86747 1.04906 1.36076 0.94694 0.21200 0.42371 0.34798 1.13256 0.85910 0.97890 0.86747 1.04900 1.36081 0.94696 0.21201 0.42372 0.34795 1.17441 0.81400 0.76365 0.53549 0.83948 0.78895 0.93688 0.00577 0.08145 0.10770 1.17441 0.81400 0.76365 0.53550 0.83962 0.78881 0.93689 0.00582 0.08142 0.10768 1.17442 0.81421 0.76813 0.59855 0.93643 0.76798 0.88579 0.17289 0.11924 0.11049 1.17442 0.81421 0.76813 0.59855 0.93654 0.76786 0.88581 0.17295 0.11918 0.11049 1.17441 0.81410 0.75148 0.63426 0.85470 0.76641 0.97377 0.04792 0.09503 0.20313 1.17441 0.81410 0.75148 0.63426 0.85486 0.76623 0.97379 0.04798 0.09496 0.20313 1.17432 0.81371 0.74161 0.54722 0.90191 0.89872 0.80409 -0.25799 -0.02748 0.23853 1.17432 0.81371 0.74161 0.54722 0.90192 0.89871 0.80409 -0.25795 -0.02745 0.23851 1.17441 0.81382 0.77076 0.33731 0.77283 0.95790 0.80997 -0.00899 -0.00874 0.18252 1.17441 0.81382 0.77076 0.33729 0.77284 0.95790 0.80998 -0.00887 -0.00890 0.18253 1.17454 0.81362 0.78145 0.39943 0.86109 0.92840 0.70135 0.07553 0.26127 0.18714 1.17454 0.81362 0.78145 0.39943 0.86105 0.92842 0.70137 0.07556 0.26127 0.18711 1.17435 0.81370 0.75204 0.48944 0.91960 0.91668 0.77406 -0.26747 -0.04703 0.22282 1.17435 0.81370 0.75204 0.48945 0.91962 0.91666 0.77406 -0.26741 -0.04705 0.22278 1.17430 0.81399 0.74611 0.56476 0.92717 0.93068 0.78311 0.05047 0.11782 0.26754 1.17430 0.81399 0.74611 0.56476 0.92714 0.93071 0.78311 0.05039 0.11790 0.26754 1.17439 0.81396 0.75536 0.56099 0.96602 0.91228 0.73133 0.20535 0.04143 0.21558 1.17439 0.81396 0.75536 0.56099 0.96601 0.91229 0.73133 0.20537 0.04141 0.21558 1.17443 0.81411 0.75702 0.53862 0.91826 0.94165 0.73984 -0.00930 0.11584 0.23841 1.17443 0.81411 0.75702 0.53862 0.91828 0.94163 0.73984 -0.00915 0.11571 0.23840 0.51422 0.22844 0.51422 0.22842 0.51326 0.26560 0.51302 0.25394 0.51302 0.25394 0.51326 0.26561 0.51196 0.26006 0.51145 0.26965 0.51196 0.26005 0.51145 0.26966 0.51587 0.22399 0.51587 0.22399 0.50962 0.20107 0.50962 0.20107 0.51520 0.24715 0.51520 0.24715 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298555 -0.298555 -0.207331 -0.207332 -0.178487 -0.178484 -0.047790 -0.047798 -0.348142 -0.348147 -0.315201 -0.315198 0.165363 0.165301 0.198213 0.198235 -0.183822 -0.183832 0.251815 0.251816 -0.375952 -0.375958 -0.376692 -0.376686 -0.228891 -0.228892 0.257338 0.257354 0.221139 0.233042 0.233041 0.221132 0.227977 0.218908 0.227985 0.218897 0.260134 0.260135 0.289308 0.289309 0.237650 0.237652 0.00000 -8.17454529e-05 4.39783452e-02 1.24325984e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.1118 0.0032 0.1118 -166.2056 -137.9374 -146.5667 -0.0139 -8.9385 0.0069 -15.9690 12.2992 3.6699 -0.0139 -8.9385 0.0069 -0.1604 145.8096 0.1788 0.0353 135.2533 0.0615 0.0110 -28.5196 0.0919 23.2870 -9988.1998 -5636.4640 -261.4526 0.0564 -453.1583 -1.6765 0.2279 -61.0919 0.1053 -3394.0094 -1493.4617 -1130.0636 0.0981 -72.9423 -0.0877 0 -1221.4123391 6.343E-9 2.844E-5 -11.8725955,9.1441208,2.7284747,-0.0103048,-6.6455601,0.0051071 C01 [X(C20H16O6)] -0.0000817 0.0439783 0.0012433 @ 0.000032407 -0.000053492 0.000000373 -0.000032685 -0.000053503 -0.000000713 0.000042718 -0.000040215 0.000000793 -0.000042596 -0.000042420 -0.000002344 0.000013582 -0.000017312 -0.000007322 -0.000012849 -0.000014429 -0.000010536 -0.000043388 0.000050166 0.000010141 0.000042803 0.000049451 -0.000010530 -0.000012917 0.000026927 0.000010928 0.000013615 0.000027117 -0.000010668 0.000003457 0.000073992 -0.000007868 -0.000006380 0.000072884 0.000009018 0.000005213 0.000052917 -0.000047335 -0.000007862 0.000057356 0.000031306 -0.000067832 -0.000027105 -0.000009988 0.000065948 -0.000021468 0.000006387 -0.000097141 -0.000023884 0.000043220 0.000094532 -0.000022198 0.000010691 0.000011363 -0.000047070 -0.000024040 -0.000012789 -0.000049450 0.000004714 0.000016812 0.000000771 -0.000002300 -0.000011928 -0.000002997 0.000003710 -0.000019870 0.000065698 -0.000001208 0.000021391 0.000065432 0.000000763 0.000016746 -0.000028739 0.000004646 -0.000015407 -0.000028936 -0.000003157 0.000006165 -0.000017784 -0.000019581 -0.000006104 -0.000018310 0.000019448 0.000013660 -0.000003184 0.000005921 -0.000002745 -0.000004398 -0.000018249 0.000002980 -0.000004678 0.000018173 -0.000013833 -0.000003411 -0.000005637 -0.000009843 -0.000008128 -0.000012389 0.000007892 -0.000003340 0.000008257 0.000010272 -0.000008036 0.000012507 -0.000008589 -0.000003789 -0.000008308 -0.000001002 0.000020228 0.000014555 0.000004018 0.000021233 -0.000013793 -0.000001064 -0.000010214 0.000000484 0.000001275 -0.000011430 0.000000307 -0.000002821 -0.000007288 -0.000002973 0.000002798 -0.000006965 0.000002600 336.21039999999977 AuxInfo=1/0/N:25,26,23,24,21,22,9,10,11,12,7,8,19,20,15,16,13,14,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s13;s4s14;s5s13;s6s14;s17;s18s19;s15;s16s21;s19;s20;s23;s24s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000176718 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,9,10,11,12,7,8,19,20,15,16,13,14,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s13;s4s14;s5s13;s6s14;s17;s18s19;s15;s16s21;s19;s20;s23;s24s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16789.inp" -scrdir="/scratch/" chk=000176718-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 000176718 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000096 0.000030 0.020367 0.003787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.659666e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2158.6953190700 292 688 292 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:25,26,23,24,21,22,9,10,11,12,7,8,19,20,15,16,13,14,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s13;s4s14;s5s13;s6s14;s17;s18s19;s15;s16s21;s19;s20;s23;s24s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.845260 0.000000 3.747765 8.983877 0.000000 8.983875 3.747762 5.633444 0.000000 5.646922 9.854743 2.581964 6.143826 0.000000 9.854705 5.646863 6.143830 2.581877 5.518270 0.000000 1.510579 10.987207 2.380909 7.879452 4.169285 8.523516 0.000000 10.987239 1.510578 7.879462 2.380887 8.523484 4.169096 10.015659 0.000000 1.516223 11.880245 3.344722 8.757332 4.789745 9.317896 1.493645 10.878733 0.000000 11.880071 1.516219 8.757231 3.344773 9.318029 4.790145 10.878538 1.493648 11.867280 0.000000 2.527864 9.491492 1.477628 6.484448 3.947390 7.391337 1.512594 8.553805 2.615363 9.430269 0.000000 9.491515 2.527866 6.484471 1.477619 7.391353 3.947251 8.553811 1.512595 9.430430 2.615375 7.076912 0.000000 6.173321 7.429841 2.431531 3.748709 2.440739 3.732455 4.801420 6.125916 5.645736 6.974478 3.781807 4.952667 0.000000 7.429835 6.173304 3.748713 2.431509 3.732458 2.440736 6.125937 4.801370 6.974465 5.645788 4.952657 3.781782 1.445108 0.000000 4.953418 7.633413 1.391367 4.242234 2.920775 4.925511 3.696842 6.497629 4.630469 7.387112 2.465991 5.124113 1.436859 2.486840 0.000000 7.633406 4.953414 4.242243 1.391360 4.925540 2.920727 6.497631 3.696819 7.387163 4.630502 5.124097 2.465979 2.486860 1.436856 2.850968 0.000000 6.404882 8.729564 2.856190 4.991969 1.272258 4.247436 4.934382 7.358872 5.646721 8.146086 4.332843 6.311357 1.502126 2.560628 2.546482 3.868849 0.000000 8.729586 6.404799 4.991998 2.856111 4.247442 1.272256 7.358934 4.934241 8.146075 5.646808 6.311371 4.332748 2.560634 1.502124 3.868840 2.546447 2.975963 0.000000 7.870766 8.871289 4.349974 5.186888 2.388168 3.677497 6.395601 7.422668 7.040771 8.122757 5.827083 6.631978 2.569374 2.941017 3.889172 4.377827 1.495934 2.540752 0.000000 8.871434 7.870587 5.186971 4.349873 3.677505 2.388166 7.422800 6.395437 8.122999 7.040523 6.632050 5.826981 2.941032 2.569368 4.377851 3.889138 2.540760 1.495931 1.417234 0.000000 5.293767 6.676214 2.451005 3.726333 4.335716 5.149138 4.319384 5.715131 5.261805 6.628787 2.839777 4.238023 2.470027 2.849876 1.417013 2.448440 3.844196 4.351877 5.039260 5.232179 0.000000 6.676206 5.293776 3.726354 2.450997 5.149206 4.335651 5.715131 4.319385 6.628846 5.261788 4.238015 2.839782 2.849912 2.470017 2.448466 1.417002 4.351916 3.844162 5.232185 5.039245 1.398478 0.000000 8.434311 10.225018 5.227692 6.576468 2.799587 4.841241 6.964928 8.764749 7.482416 9.418680 6.672033 8.032429 3.862400 4.359255 5.053331 5.796054 2.508739 3.834926 1.418310 2.453173 6.310577 6.616349 0.000000 10.225224 8.434021 6.576569 5.227552 4.841258 2.799577 8.764907 6.964696 9.419088 7.481953 8.032515 6.671882 4.359272 3.862389 5.796083 5.053277 3.834942 2.508729 2.453188 1.418311 6.616338 6.310543 2.826981 0.000000 9.839728 10.658129 6.600106 7.180223 4.206902 5.052925 8.372258 9.182026 8.864623 9.747169 8.056505 8.657459 5.019144 5.219495 6.313016 6.625740 3.807044 4.326472 2.449795 2.830805 7.489051 7.620415 1.407544 2.448381 0.000000 10.658423 9.839396 7.180356 6.599962 5.052947 4.206889 9.182235 8.372020 9.747747 8.864013 8.657584 8.056357 5.219516 5.019132 6.625787 6.312965 4.326493 3.807032 2.830823 2.449791 7.620423 7.489029 2.448389 1.407541 1.419682 0.000000 2.207199 11.403641 2.696929 8.205030 3.974527 8.649571 1.096255 10.402427 2.239122 11.160974 2.218948 8.972318 4.949437 6.318717 4.022732 6.825550 4.867897 7.450535 6.262951 7.374237 4.808693 6.167265 6.697584 8.665352 8.089384 8.978885 0.000000 11.403809 2.207205 8.205097 2.696840 8.649373 3.973847 10.402548 1.096255 11.161310 2.239124 8.972406 2.218941 6.318643 4.949292 6.825561 4.022656 7.450379 4.867553 7.374140 6.262803 6.167292 4.808698 8.665318 6.697468 8.978879 8.089352 10.818481 0.000000 2.212171 11.536512 3.475271 8.487380 4.992548 9.119127 2.244108 10.536858 1.096953 11.625120 2.827770 9.108764 5.587121 6.821668 4.578552 7.160211 5.704355 7.998921 7.067761 8.057063 5.098571 6.392879 7.588599 9.350426 8.941882 9.743854 3.165445 10.749104 0.000000 2.212049 12.845456 4.091512 9.609893 5.036236 9.956569 2.242328 11.793972 1.095586 12.770494 3.566606 10.368294 6.295530 7.680734 5.432567 8.231365 6.053999 8.744000 7.357430 8.548809 6.211956 7.573106 7.598527 9.774261 8.947799 9.952092 2.557380 12.044590 1.860645 0.000000 12.845286 2.212046 9.609784 4.091552 9.956667 5.036629 11.793775 2.242332 12.770507 1.095585 10.368130 3.566618 7.680728 6.295566 8.231303 5.432590 8.743982 6.054068 8.548535 7.357153 7.573043 6.211936 9.773809 7.598018 9.951456 8.947127 12.044241 2.557384 12.523852 13.644163 0.000000 11.536166 2.212167 8.487193 3.475374 9.119417 4.993371 10.536507 2.244109 11.624944 1.096954 9.108478 2.827786 6.821722 5.587260 7.160127 4.578630 7.999015 5.704632 8.056770 7.067489 6.392772 5.098538 9.349872 7.588019 9.743052 8.941056 10.748611 3.165445 11.475772 12.523651 1.860645 0.000000 2.932553 9.202463 2.131038 6.421533 4.553187 7.542103 2.167113 8.378263 3.468910 9.124570 1.108869 6.890290 4.107320 5.129266 2.761960 5.120108 4.816928 6.533303 6.278128 6.978311 2.798059 4.116218 7.193152 8.381971 8.552351 9.079758 2.578084 8.921531 3.798694 4.382340 10.097432 8.694432 0.000000 2.681152 9.295525 2.141075 6.470633 4.605319 7.584797 2.163606 8.409782 2.719694 9.402948 1.108314 6.922940 4.155186 5.177379 2.798390 5.165736 4.868336 6.580552 6.329610 7.028154 2.826566 4.152221 7.244143 8.431420 8.603058 9.130077 3.120356 8.782072 2.522203 3.792322 10.364052 9.173156 1.807795 0.000000 9.202724 2.932510 6.421733 2.131020 7.542059 4.552686 8.378504 2.167112 9.124976 3.468898 6.890498 1.108868 5.129325 4.107279 5.120249 2.761959 6.533311 4.816729 6.978422 6.278182 4.116355 2.798145 8.382178 7.193258 9.080007 8.552562 8.921687 2.578105 8.694956 10.097851 4.382336 3.798676 6.785725 6.567175 0.000000 9.295334 2.681201 6.470514 2.141086 7.584926 4.605554 8.409579 2.163617 9.402888 2.719704 6.922764 1.108317 5.177376 4.155200 5.165666 2.798385 6.580564 4.868372 7.027953 6.329401 4.152135 2.826511 8.431108 7.243790 9.129647 8.602612 8.781767 3.120360 9.173231 10.363980 3.792327 2.522199 6.566800 6.836160 1.807795 0.000000 4.701916 7.145715 2.710995 4.596919 5.015080 6.216703 3.989995 6.357730 4.916175 7.254185 2.485702 4.846766 3.465177 3.942401 2.185024 3.427690 4.728750 5.444268 6.020196 6.301518 1.092732 2.148350 7.231452 7.694685 8.463538 8.666244 4.606290 6.876818 4.753929 5.944260 8.256973 6.975071 2.270831 2.273086 4.592099 4.622144 0.000000 7.145705 4.701940 4.596945 2.710996 6.216784 5.015001 6.357723 3.990014 7.254268 4.916164 4.846760 2.485716 3.942440 3.465170 3.427724 2.185017 5.444311 4.728709 6.301520 6.020172 2.148367 1.092735 7.694691 7.231399 8.666224 8.463498 6.876760 4.606326 6.975232 8.257057 5.944251 4.753887 4.591945 4.622253 2.270917 2.273042 2.446514 0.000000 7.875252 11.013292 5.011991 7.304949 2.434510 5.796391 6.437786 9.574184 6.871177 10.260049 6.375049 8.725001 4.168002 4.961682 5.135069 6.376738 2.675834 4.699253 2.160655 3.431492 6.493315 7.012459 1.094280 3.920890 2.190810 3.452344 6.090327 9.524386 7.065183 6.859022 10.681125 10.141315 6.957412 7.007176 9.014000 9.061423 7.309133 8.104844 0.000000 11.013468 7.874934 7.305037 5.011845 5.796412 2.434509 9.574319 6.437525 10.260419 6.870725 8.725068 6.374876 4.961702 4.167997 6.376759 5.135010 4.699272 2.675833 3.431508 2.160665 7.012434 6.493266 3.920892 1.094282 3.452336 2.190804 9.524412 6.090151 10.141824 10.681540 6.858522 7.064654 9.013783 9.061704 6.957451 7.006838 8.104818 7.309061 5.014515 0.000000 10.400420 11.742017 7.370781 8.275513 4.860984 6.123746 8.957092 10.266492 9.369724 10.811133 8.793782 9.752767 5.992000 6.287785 7.223307 7.703302 4.681381 5.421792 3.442727 3.926168 8.456459 8.661766 2.173691 3.439635 1.095365 2.183684 8.605155 10.046464 9.492711 9.332827 10.986048 10.799258 9.323567 9.373703 10.168614 10.217814 9.397033 9.718641 2.531885 4.360664 0.000000 11.742337 10.400036 8.275648 7.370628 6.123767 4.860975 10.266706 8.956829 10.811791 9.369007 9.752894 8.793616 6.287807 5.991990 7.703348 7.223252 5.421813 4.681372 3.926186 3.442726 8.661770 8.456430 3.439642 2.173692 2.183685 1.095364 10.046430 8.605151 10.800191 10.986772 9.332033 9.491729 10.168314 10.218294 9.323808 9.373193 9.718657 9.396981 4.360671 2.531882 2.513700 0.000000 C20H16O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:25,26,23,24,21,22,9,10,11,12,7,8,19,20,15,16,13,14,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s13;s4s14;s5s13;s6s14;s17;s18s19;s15;s16s21;s19;s20;s23;s24s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2122402 0.1312716 0.0821675 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= 17766 NPrTT= 92400 LenC2= 14317 LenP2D= 44163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 269 270 271 272 273 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1221.09310279064 -1221.11035636342 -0.017253572782 -1221.11972434784 -0.009367984426 -1221.03020076220 0.089523585643 -1221.38916785897 -0.358967096765 -1221.40699728246 -0.017829423492 -1221.41173517382 -0.004737891365 -1221.41235531278 -0.000620138958 -1221.41254983139 -0.000194518610 -1221.41256730322 -0.000017471833 -1221.41256946395 -0.000002160724 -1221.41234286015 0.000226603795 -1221.41234261164 0.000000248510 -1221.41234303521 -0.000000423568 -1221.41234344810 -0.000000412889 -1221.41234358544 -0.000000137342 -1221.41234358807 -0.000000002629 -1221.41234358837 -0.000000000303 -1221.41234358853 -0.000000000160 -1221.41234358848 0.000000000058 -1221.41234359 20 1.215774490334e+03 -7.170785910559e+03 2.574903757567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589375. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.12D+03 1.89D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 6.48D+02 5.18D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.78D+00 1.33D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.16D-03 3.71D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 101 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.50D-07 3.24D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.41D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.65D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 624 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.863 -0.006 334.364 0.184 0.014 121.156 666.950 -0.003 654.809 21.690 0.016 201.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4810.300S 2017-09-15T14:06:03.000+02:00 -18.81144 -18.81143 -18.78578 -18.78578 -18.75283 -18.75282 -9.99506 -9.99504 -9.99366 -9.99363 -9.97671 -9.97671 -9.96973 -9.96972 -9.95869 -9.95869 -9.94695 -9.94672 -9.93906 -9.93872 -9.92984 -9.92954 -9.92432 -9.92403 -9.91869 -9.91866 -0.99448 -0.99363 -0.97174 -0.97167 -0.94811 -0.94640 -0.80951 -0.79607 -0.73854 -0.72987 -0.70870 -0.69573 -0.69327 -0.66454 -0.62602 -0.61560 -0.61360 -0.60086 -0.58709 -0.55895 -0.55148 -0.54402 -0.52768 -0.51039 -0.50582 -0.48304 -0.47459 -0.46780 -0.46006 -0.45262 -0.43930 -0.43096 -0.43027 -0.42512 -0.41770 -0.41101 -0.40548 -0.39336 -0.39101 -0.39004 -0.38033 -0.36157 -0.36086 -0.35929 -0.35530 -0.35525 -0.35260 -0.34343 -0.34178 -0.32635 -0.32279 -0.31998 -0.31155 -0.30411 -0.30244 -0.28586 -0.28365 -0.27053 -0.25461 -0.24278 -0.23927 -0.22716 -0.22702 -0.20416 -0.20328 -0.19662 -0.13438 -0.08664 -0.06293 -0.04284 -0.00306 -0.00078 0.00288 0.00919 0.02404 0.02438 0.05819 0.07762 0.07862 0.08162 0.08362 0.08889 0.09153 0.09962 0.10224 0.10391 0.12222 0.12465 0.12505 0.13855 0.13996 0.14050 0.14269 0.14708 0.15365 0.16349 0.16542 0.17708 0.18266 0.19098 0.19590 0.19998 0.20066 0.20620 0.21756 0.21952 0.22345 0.22978 0.23420 0.25285 0.25582 0.26030 0.26323 0.26643 0.26826 0.27011 0.27157 0.28419 0.28772 0.29111 0.29710 0.29771 0.29943 0.30008 0.30797 0.31037 0.31413 0.31912 0.32721 0.33473 0.33705 0.34009 0.34376 0.34930 0.35099 0.35598 0.35890 0.36180 0.36425 0.37373 0.37517 0.37911 0.38166 0.38957 0.39016 0.39937 0.40003 0.40881 0.40894 0.41043 0.41468 0.42414 0.42961 0.44580 0.45297 0.46623 0.47147 0.47977 0.48422 0.49064 0.49977 0.50321 0.51337 0.52314 0.52537 0.56145 0.56285 0.56645 0.58193 0.61025 0.61395 0.61874 0.62841 0.63946 0.64044 0.66162 0.67705 0.68974 0.70631 0.74721 0.75424 0.75976 0.77515 0.77977 0.78352 0.79344 0.81573 0.82132 0.82232 0.82826 0.83944 0.84039 0.84908 0.87720 0.88392 0.88395 0.90296 0.90628 0.92132 0.93306 0.93650 0.94546 0.95923 0.96840 0.99665 1.01159 1.01492 1.03300 1.03436 1.04036 1.06012 1.06893 1.07976 1.09180 1.11239 1.12725 1.13969 1.14928 1.15383 1.16166 1.16336 1.17653 1.18688 1.20327 1.25823 1.26107 1.26964 1.29538 1.32092 1.32720 1.33371 1.37220 1.43859 1.48126 1.59527 1.59691 1.67205 1.76510 1.76848 1.84035 22.22544 22.40344 22.41173 22.42801 22.50251 22.53561 22.53959 22.56028 22.56111 22.57333 22.60135 22.60691 22.63366 22.64024 22.69209 22.70284 22.72084 22.74032 22.77928 22.78311 41.46194 41.46278 41.52409 41.55249 41.56728 41.57753 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298553 -0.298552 -0.207327 -0.207328 -0.178482 -0.178479 -0.047787 -0.047795 -0.348153 -0.348158 -0.315211 -0.315208 0.165369 0.165309 0.198188 0.198211 -0.183839 -0.183849 0.251806 0.251805 -0.375908 -0.375914 -0.376695 -0.376688 -0.228888 -0.228890 0.257337 0.257353 0.221146 0.233044 0.233044 0.221139 0.227978 0.218911 0.227986 0.218900 0.260125 0.260126 0.289312 0.289313 0.237652 0.237653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.298553 -0.298552 -0.207327 -0.207328 -0.178482 -0.178479 0.209550 0.209557 0.106037 0.106025 0.131677 0.131678 0.165369 0.165309 0.198188 0.198211 -0.183839 -0.183849 0.251806 0.251805 -0.115783 -0.115788 -0.087383 -0.087375 0.008763 0.008763 0.00000 -5.86601327e-05 4.39902340e-02 1.24473604e-03 3.18863056e+02 -5.71958103e-03 3.34364116e+02 1.83604110e-01 1.42840174e-02 1.21156477e+02 -7.8371 -2.3306 -0.0005 -0.0004 0.0001 4.1811 12.9568 21.9306 26.0153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8172 21.9181 26.0144 32.2840 36.0908 50.5352 71.4370 73.5760 109.7791 110.9295 115.2628 123.2980 169.4257 182.2167 202.5494 227.1596 239.8131 260.7287 290.8786 344.9477 346.6165 355.9267 387.8694 398.3048 406.2097 419.4716 423.8696 431.4412 454.8959 475.7402 499.6677 502.5049 570.8371 575.6830 614.5633 650.3210 668.0526 696.4712 724.2550 739.6625 748.3542 752.0655 761.4301 799.3462 799.7681 809.6243 819.2685 832.3145 837.9322 871.8211 896.7936 899.0984 902.8149 921.9060 931.7748 938.1143 971.7447 975.7477 992.9858 999.0355 1015.0954 1025.7720 1026.1529 1026.2536 1074.2379 1086.3876 1094.1732 1094.2020 1111.5066 1111.5450 1136.3498 1136.7268 1160.7647 1169.2579 1192.7623 1212.7469 1215.6227 1238.0317 1238.1946 1240.6881 1241.6709 1247.7958 1270.4420 1294.9057 1338.1663 1347.2153 1372.4503 1379.2085 1403.1470 1410.5626 1417.8291 1433.9329 1445.9910 1468.8874 1469.7814 1471.0440 1482.8547 1483.3674 1522.6431 1541.7911 1562.6241 1588.9608 1609.9390 1612.4851 2965.6262 2966.2110 3033.5657 3033.6410 3075.1454 3075.1478 3126.9202 3126.9290 3134.7281 3151.1762 3161.6696 3163.8829 3171.9187 3181.1127 3186.6671 3186.6822 8.1781 8.6868 4.5573 4.4948 4.1304 6.7331 3.6044 5.3829 3.4914 4.4321 3.9647 5.5910 6.6341 5.9803 4.2738 7.1128 6.5600 5.9701 4.6572 8.7557 6.8558 5.2209 12.8573 3.5802 2.3919 3.3389 5.3785 3.1966 8.2587 7.3119 6.3119 4.4849 8.0433 3.4802 5.9220 6.8024 4.5064 6.8265 8.1670 2.0235 7.8824 5.2339 7.6084 3.8862 4.3567 1.6606 2.1999 7.3399 7.9977 2.6756 1.2068 1.2091 5.8670 5.6740 1.4999 2.0112 1.7636 1.6512 6.8996 1.3899 1.3590 2.2187 1.4261 1.5739 3.0827 2.5563 1.3904 1.3911 1.3339 1.3339 1.4841 1.4872 2.4603 1.0778 1.4469 1.3466 1.3480 1.5981 1.5778 2.3912 1.6962 3.9691 4.0765 2.8816 1.6250 1.3461 4.3149 5.8368 9.9076 1.9254 2.0108 2.5449 2.6481 1.1735 1.1927 2.6211 1.1911 1.2040 10.5458 6.3728 7.8137 7.1847 6.8035 7.6189 1.0551 1.0552 1.1075 1.1075 1.0535 1.0535 1.0922 1.0922 1.0863 1.0904 1.0867 1.0942 1.0997 1.0959 1.1191 1.1191 0.0008 0.0025 0.0018 0.0028 0.0032 0.0101 0.0108 0.0172 0.0248 0.0321 0.0310 0.0501 0.1122 0.1170 0.1033 0.2162 0.2223 0.2391 0.2322 0.6138 0.4853 0.3897 1.1397 0.3347 0.2325 0.3461 0.5693 0.3506 1.0069 0.9750 0.9285 0.6672 1.5442 0.6796 1.3178 1.6950 1.1850 1.9510 2.5241 0.6523 2.6009 1.7442 2.5990 1.4630 1.6418 0.6413 0.8700 2.9958 3.3085 1.1982 0.5718 0.5759 2.8175 2.8413 0.7673 1.0429 0.9812 0.9262 4.0083 0.8173 0.8250 1.3754 0.8848 0.9766 2.0960 1.7776 0.9808 0.9813 0.9709 0.9710 1.1291 1.1322 1.9531 0.8682 1.2128 1.1669 1.1737 1.4432 1.4252 2.1687 1.5408 3.6411 3.8766 2.8469 1.7144 1.4395 4.7886 6.5416 11.4928 2.2572 2.3816 3.0830 3.2623 1.4917 1.5181 3.3418 1.5431 1.5608 14.4054 8.9255 11.2413 10.6878 10.3897 11.6717 5.4673 5.4699 6.0048 6.0053 5.8696 5.8696 6.2918 6.2918 6.2892 6.3796 6.4001 6.4537 6.5190 6.5337 6.6956 6.6956 2.1230 0.0347 2.6787 0.1649 9.5716 0.0686 0.7963 2.3890 4.9345 0.0018 0.0452 4.6678 2.5970 14.6136 0.0137 0.1454 1.5130 1.3859 16.6878 6.9535 1.0158 0.1638 21.0244 10.1968 0.0080 1.0694 0.0001 0.9233 0.5869 1.4103 8.2426 0.0027 0.0208 15.9057 0.2804 12.5264 0.0277 6.9086 4.1461 43.7182 4.4920 0.0244 12.4010 33.8320 46.8372 84.2665 2.0411 19.6484 0.8074 0.0004 0.1101 14.6169 0.6290 130.4644 19.4249 0.2878 5.9559 36.4094 255.8221 3.9529 0.0052 2.4936 0.2536 0.8717 0.5989 1.2851 1.6215 7.4371 8.5727 17.5336 1.4671 1.5823 26.0476 7.8466 54.8263 62.2688 2.2946 12.7412 18.8364 345.8716 37.6266 130.8848 697.3403 9.1093 0.4844 19.2054 1.9651 64.4159 4.2739 16.8473 2.1638 12.4809 60.4290 0.8022 13.7403 1.5066 0.2926 7.1363 22.0397 443.5853 6.2623 16.1888 1.4438 34.2757 4.3842 79.3473 0.1491 51.4585 16.5473 24.7761 10.9846 7.7922 4.3294 9.4655 10.1921 1.8214 34.7785 8.5700 43.6171 6.3190 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.20 0.00 -0.01 -0.20 0.00 0.00 0.07 0.00 0.00 0.07 -0.01 -0.01 0.28 -0.01 0.01 0.28 0.01 0.00 -0.09 0.01 0.00 -0.09 -0.06 0.06 -0.14 -0.06 -0.06 -0.14 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 0.15 0.01 0.00 0.00 0.01 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