Gaussian 09 GINC-KIMIK2031 CBGUSER 000135655 EM64L-G09RevD.01 9-Jul-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 300.2261999999998 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,21,22,14,6,7,8,9,23,24,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s8;s9;s3;s10;s11;s12s15;s13s16;s14;s14;s19;s20;s1s21;s2s22s23;s3;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28374.inp" -scrdir="/scratch/" chk=000135655.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 000135655 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 38 24 5 14 25 8 9 6 7 8 10 9 11 12 13 15 26 16 27 17 28 18 29 19 20 17 30 18 31 32 33 21 34 22 35 23 36 24 37 24 1.3889 0.9724 1.2308 1.4214 1.3751 1.0148 1.3471 1.3471 1.3986 1.3985 1.4051 1.4058 1.4051 1.4059 1.3923 1.3923 1.3916 1.0868 1.3917 1.0868 1.3971 1.0885 1.3971 1.0885 1.3443 1.4505 1.389 1.0857 1.389 1.0856 1.086 1.0861 1.4391 1.0897 1.3364 1.0908 1.337 1.0906 1.479 1.089 1.4857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 5 5 14 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 6 6 15 7 7 16 8 8 17 9 9 18 3 3 19 10 10 17 11 11 18 12 12 15 13 13 16 14 14 21 14 14 22 19 19 23 20 20 24 1 1 21 2 2 22 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 14 25 25 9 6 7 7 8 10 10 9 11 11 6 12 12 7 13 13 15 26 26 16 27 27 17 28 28 18 29 29 19 20 20 17 30 30 18 31 31 15 32 32 16 33 33 21 34 34 22 35 35 23 36 36 24 37 37 21 24 24 22 23 23 109.1585 128.2607 114.381 117.2782 120.0968 119.7192 119.7124 120.5684 117.78 121.7788 120.4411 117.7812 121.776 120.4428 121.8849 120.0635 118.0516 121.8887 120.0623 118.049 120.3859 122.058 117.5552 120.3827 122.056 117.5603 121.6522 119.7754 118.5724 121.6595 119.7713 118.5692 120.5245 115.5981 123.8648 119.5037 120.2518 120.2445 119.5017 120.2479 120.2504 119.9654 119.9308 120.1038 119.9643 119.9339 120.1018 129.7265 119.4183 110.8437 129.6768 114.6375 115.5947 129.8711 112.0894 117.8796 129.0278 117.3233 113.6347 118.0876 115.8454 126.0619 119.0527 119.8565 120.8405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 14 14 25 25 5 5 25 25 9 9 8 8 3 3 7 7 3 3 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 4 4 6 6 4 4 7 7 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 3 3 20 20 3 3 19 19 10 10 30 30 11 11 31 31 14 14 34 34 14 14 35 35 19 19 36 36 20 20 37 37 1 1 21 21 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 5 5 5 5 14 14 14 14 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 21 24 6 7 6 7 19 20 19 20 6 12 7 13 8 10 8 10 9 11 9 11 4 12 4 12 15 26 15 26 4 13 4 13 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 21 34 21 34 22 35 22 35 12 32 12 32 13 33 13 33 23 36 23 36 24 37 24 37 1 24 1 24 2 23 2 23 2 22 2 22 0.4638 179.6956 89.9705 -90.0488 -86.6512 93.3295 1.2816 -179.9634 177.8194 -3.4255 -0.0062 179.9961 0.0111 -179.9985 179.9915 -0.0101 0.0109 -179.9907 -179.9869 0.008 -0.0063 179.9886 -0.0048 179.993 179.9968 -0.0054 -179.9985 0.3529 -0.0002 -179.6487 -0.0048 -179.9954 -179.9999 0.0096 179.9988 -0.3759 -0.0064 179.6189 -179.9974 -0.0103 0.0048 179.9919 -179.996 0.0135 -0.0052 -179.9958 0.0065 -179.9177 179.6705 -0.2537 -0.0015 179.92 -179.6433 0.2782 0.0014 179.9698 -179.9858 -0.0174 -0.0025 -179.9733 179.9881 0.0174 178.3836 -0.263 -0.2642 -178.9108 159.3168 -17.0165 -21.9747 161.692 -0.0071 -179.9755 179.9171 -0.0512 0.0059 179.9766 -179.9156 0.0551 23.0509 -161.7225 -158.2105 17.0161 3.8152 -174.7141 -179.8804 1.5904 174.2052 -4.9396 -0.7904 -179.9352 -156.7339 29.0206 21.8398 -152.4056 -20.9739 153.2257 158.1878 -27.6127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12852 LenP2D= 41140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.91D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00481 0.00736 0.01364 0.01770 0.01872 0.01949 0.01979 0.02029 0.02064 0.02067 0.02072 0.02097 0.02105 0.02110 0.02135 0.02144 0.02149 0.02155 0.02155 0.02161 0.02177 0.02184 0.02187 0.02195 0.02205 0.02209 0.02217 0.02226 0.02258 0.02300 0.02351 0.02370 0.03279 0.04824 0.15498 0.15854 0.15968 0.15988 0.15997 0.15998 0.15999 0.16001 0.16006 0.16020 0.16025 0.16045 0.16098 0.16192 0.21971 0.22000 0.22006 0.22352 0.22573 0.22614 0.23266 0.23947 0.24453 0.24616 0.24670 0.24868 0.24969 0.25020 0.25131 0.25482 0.27310 0.32875 0.33536 0.34104 0.34726 0.34768 0.34933 0.34984 0.34986 0.35034 0.35226 0.35274 0.35285 0.35321 0.35349 0.35755 0.37330 0.39044 0.39366 0.41690 0.41944 0.42285 0.42390 0.44091 0.44805 0.45181 0.45582 0.45672 0.45890 0.46886 0.46993 0.47061 0.47375 0.48403 0.49328 0.52895 0.53401 0.54089 0.54844 0.55524 0.55942 0.59236 0.88683 RFO step: Lambda=-7.67865678D-08. 1 2 0.00103748 0.00000059 0.00000058 0.00000051 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.63801 1.87472 2.41942 2.68178 2.68102 1.93301 2.58895 2.59129 2.70751 2.70744 2.75872 2.71972 2.76103 2.71871 2.71993 2.72138 2.63301 2.07115 2.63136 2.06586 2.62895 2.06763 2.62806 2.06765 2.64933 2.73102 2.71484 2.06992 2.71596 2.06998 2.06984 2.06993 2.68881 2.07038 2.61178 2.08115 2.64500 2.08439 2.78344 2.07685 2.80961 1.94035 2.23983 2.01293 2.01003 2.05586 2.07128 2.12980 2.08014 2.06219 2.15226 2.06861 2.05481 2.15950 2.06797 2.15269 2.05453 2.07584 2.15870 2.04816 2.07584 2.10953 2.09213 2.08095 2.10860 2.08496 2.08957 2.10991 2.04145 2.13182 2.10984 2.04026 2.13294 2.10320 1.99678 2.18295 2.10336 2.09360 2.08610 2.10607 2.09093 2.08615 2.09800 2.09901 2.08604 2.09618 2.09950 2.08735 2.24905 2.03084 2.00328 2.27703 2.00027 2.00587 2.30952 1.97342 2.00017 2.33501 2.02725 1.92079 2.08943 1.93924 2.25447 2.07936 2.10463 2.09920 0.00956 3.14155 2.22532 -0.98413 -0.68815 2.38559 -0.19141 2.97277 2.72238 -0.39662 -0.03881 3.11937 -0.01461 -3.12197 3.07269 -0.08631 -0.00301 3.12117 -3.11823 -0.02315 -0.04482 3.05026 0.04796 -3.11041 -3.07707 0.04774 3.11504 -0.06360 -0.04403 3.06052 0.05661 -3.11972 -3.04097 0.06588 3.14010 -0.01281 -0.04834 3.08194 3.10833 -0.02901 -0.01743 3.12841 3.07250 -0.05125 -0.03655 3.12289 0.00924 3.13400 -3.09554 0.02922 0.00017 3.13265 -3.13007 0.00240 -0.01792 3.14132 3.11920 -0.00474 -0.01195 -3.13434 3.11084 -0.01156 3.12975 -0.01698 -0.03698 3.09948 3.12284 -0.02524 0.00503 3.14014 0.02257 -3.13654 -3.10226 0.02181 0.03102 -3.12964 -3.10148 0.02105 0.02565 -3.12999 -3.11088 0.01667 0.02775 -3.13403 -3.10734 0.01406 -3.14143 0.01171 0.01437 -3.11567 3.12635 -0.01509 0.00405 -3.13738 -0.00480 3.13663 3.12604 -0.01571 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00006 0.00001 0.00005 -0.00001 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00000 0.00006 0.00007 0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00006 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00006 0.00000 0.00002 -0.00001 0.00010 -0.00009 0.00005 0.00001 -0.00011 0.00008 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00006 0.00007 -0.00002 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0.00023 0.00009 0.00015 -0.00112 -0.00110 -0.00064 -0.00062 0.00050 0.00048 0.00044 0.00042 0.00001 0.00002 0.00002 -0.00007 0.00003 0.00000 0.00001 0.00004 0.00009 -0.00003 0.00009 0.00001 0.00007 -0.00002 0.00008 0.00005 -0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00012 -0.00008 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00000 0.00006 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00007 0.00005 -0.00003 -0.00006 0.00011 -0.00008 -0.00004 0.00000 0.00009 -0.00009 0.00003 -0.00001 -0.00003 0.00003 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00007 -0.00003 -0.00004 0.00004 -0.00008 0.00004 0.00003 -0.00012 0.00010 0.00002 -0.00013 0.00011 -0.00007 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 -0.00009 0.00013 -0.00001 0.00002 -0.00001 -0.00001 0.00010 -0.00009 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00039 -0.00006 0.00051 0.00030 0.00004 -0.00018 -0.00065 -0.00048 -0.00016 0.00000 -0.00004 -0.00005 0.00005 0.00003 -0.00036 -0.00029 -0.00015 -0.00008 0.00037 0.00027 0.00016 0.00006 0.00009 0.00010 0.00002 0.00003 -0.00011 -0.00021 -0.00004 -0.00014 -0.00011 -0.00009 -0.00002 0.00000 0.00011 0.00023 0.00001 0.00014 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 -0.00005 0.00012 0.00005 0.00000 0.00002 -0.00012 -0.00011 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00002 0.00005 0.00002 -0.00026 -0.00019 -0.00044 -0.00037 -0.00010 0.00007 0.00007 0.00024 0.00001 0.00003 0.00008 0.00009 -0.00003 0.00000 -0.00005 -0.00002 -0.00028 -0.00013 -0.00036 -0.00021 0.00047 0.00031 0.00030 0.00014 0.00073 0.00128 0.00058 0.00113 -0.00032 0.00001 -0.00017 0.00016 -0.00021 -0.00054 -0.00071 -0.00105 0.00003 0.00003 0.00000 -0.00008 -0.00003 0.00000 -0.00001 0.00004 0.00009 0.00003 0.00015 0.00002 0.00012 -0.00004 0.00006 0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00009 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00017 -0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00010 -0.00008 -0.00001 0.00005 -0.00004 0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00003 0.00007 -0.00003 -0.00004 0.00005 -0.00003 -0.00002 0.00004 -0.00006 0.00002 0.00003 -0.00008 0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00008 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00055 0.00005 0.00069 0.00043 -0.00012 -0.00038 -0.00080 -0.00035 0.00001 0.00046 -0.00006 -0.00007 0.00006 0.00008 -0.00033 -0.00029 -0.00007 -0.00004 0.00033 0.00020 0.00007 -0.00006 0.00007 0.00008 0.00004 0.00005 -0.00009 -0.00021 -0.00006 -0.00017 -0.00006 -0.00009 0.00006 0.00004 0.00014 0.00031 0.00001 0.00017 0.00000 -0.00001 -0.00001 -0.00002 -0.00009 -0.00007 -0.00007 -0.00005 0.00003 -0.00003 0.00015 0.00009 -0.00002 0.00000 -0.00019 -0.00017 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00003 0.00003 0.00000 -0.00061 -0.00039 -0.00111 -0.00090 0.00003 0.00033 0.00050 0.00080 0.00001 0.00001 0.00007 0.00007 -0.00001 0.00002 -0.00003 0.00000 -0.00024 -0.00002 -0.00046 -0.00023 0.00114 0.00048 0.00084 0.00018 0.00090 0.00151 0.00067 0.00128 -0.00144 -0.00109 -0.00081 -0.00046 0.00029 -0.00006 -0.00027 -0.00062 2.63804 1.87475 2.41941 2.68171 2.68099 1.93301 2.58894 2.59134 2.70760 2.70747 2.75888 2.71974 2.76115 2.71867 2.71999 2.72141 2.63300 2.07116 2.63137 2.06588 2.62893 2.06764 2.62807 2.06766 2.64942 2.73100 2.71485 2.06992 2.71594 2.06998 2.06985 2.06994 2.68875 2.07039 2.61180 2.08117 2.64502 2.08439 2.78347 2.07685 2.80962 1.94034 2.24000 2.01289 2.01005 2.05581 2.07128 2.12980 2.08013 2.06217 2.15236 2.06853 2.05480 2.15955 2.06792 2.15274 2.05450 2.07583 2.15875 2.04813 2.07581 2.10960 2.09209 2.08091 2.10866 2.08492 2.08955 2.10994 2.04139 2.13184 2.10987 2.04018 2.13299 2.10320 1.99681 2.18292 2.10337 2.09358 2.08611 2.10607 2.09088 2.08620 2.09798 2.09901 2.08606 2.09616 2.09948 2.08738 2.24907 2.03077 2.00334 2.27704 2.00025 2.00588 2.30950 1.97349 2.00013 2.33498 2.02728 1.92078 2.08944 1.93922 2.25446 2.07932 2.10466 2.09920 0.01010 -3.14159 2.22601 -0.98370 -0.68827 2.38521 -0.19221 2.97242 2.72239 -0.39617 -0.03888 3.11930 -0.01455 -3.12189 3.07237 -0.08661 -0.00308 3.12113 -3.11789 -0.02294 -0.04475 3.05020 0.04803 -3.11033 -3.07703 0.04779 3.11495 -0.06381 -0.04409 3.06034 0.05655 -3.11981 -3.04091 0.06592 3.14024 -0.01250 -0.04833 3.08212 3.10832 -0.02903 -0.01744 3.12839 3.07241 -0.05132 -0.03662 3.12284 0.00927 3.13397 -3.09540 0.02931 0.00015 3.13265 -3.13026 0.00224 -0.01794 3.14131 3.11919 -0.00475 -0.01189 -3.13432 3.11087 -0.01155 3.12914 -0.01737 -0.03809 3.09859 3.12287 -0.02491 0.00553 3.14094 0.02258 -3.13653 -3.10219 0.02188 0.03101 -3.12962 -3.10151 0.02105 0.02540 -3.13001 -3.11134 0.01644 0.02889 -3.13355 -3.10650 0.01424 -3.14053 0.01322 0.01504 -3.11439 3.12491 -0.01618 0.00324 -3.13785 -0.00451 3.13657 3.12577 -0.01634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.005584 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471299e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 38 24 5 14 25 8 9 6 7 8 10 9 11 12 13 15 26 16 27 17 28 18 29 19 20 17 30 18 31 32 33 21 34 22 35 23 36 24 37 24 1.396 0.9921 1.2803 1.4191 1.4187 1.0229 1.37 1.3713 1.4328 1.4327 1.4599 1.4392 1.4611 1.4387 1.4393 1.4401 1.3933 1.096 1.3925 1.0932 1.3912 1.0941 1.3907 1.0942 1.402 1.4452 1.4366 1.0954 1.4372 1.0954 1.0953 1.0954 1.4229 1.0956 1.3821 1.1013 1.3997 1.103 1.4729 1.099 1.4868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 5 5 14 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 6 6 15 7 7 16 8 8 17 9 9 18 3 3 19 10 10 17 11 11 18 12 12 15 13 13 16 14 14 21 14 14 22 19 19 23 20 20 24 1 1 21 2 2 22 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 14 25 25 9 6 7 7 8 10 10 9 11 11 6 12 12 7 13 13 15 26 26 16 27 27 17 28 28 18 29 29 19 20 20 17 30 30 18 31 31 15 32 32 16 33 33 21 34 34 22 35 35 23 36 36 24 37 37 21 24 24 22 23 23 111.1738 128.3328 115.3326 115.1661 117.7921 118.6754 122.0288 119.1835 118.1549 123.3151 118.5226 117.7322 123.7301 118.4858 123.3402 117.716 118.9371 123.6843 117.3507 118.9367 120.867 119.87 119.2295 120.814 119.4593 119.7235 120.8888 116.9664 122.1443 120.8852 116.8981 122.2085 120.5046 114.4073 125.0741 120.5136 119.9545 119.5249 120.6692 119.8014 119.5273 120.2066 120.2645 119.5212 120.1021 120.2924 119.5964 128.8611 116.3588 114.7795 130.4644 114.6068 114.9279 132.3256 113.0687 114.6014 133.7863 116.1527 110.0529 119.7154 111.1104 129.1714 119.1386 120.5863 120.2751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 14 14 25 25 5 5 25 25 9 9 8 8 3 3 7 7 3 3 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 4 4 6 6 4 4 7 7 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 3 3 20 20 3 3 19 19 10 10 30 30 11 11 31 31 14 14 34 34 14 14 35 35 19 19 36 36 20 20 37 37 1 1 21 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 5 5 5 5 14 14 14 14 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 21 24 6 7 6 7 19 20 19 20 6 12 7 13 8 10 8 10 9 11 9 11 4 12 4 12 15 26 15 26 4 13 4 13 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 21 34 21 34 22 35 22 35 12 32 12 32 13 33 13 33 23 36 23 36 24 37 24 37 1 24 1 24 2 23 2 23 2 22 2 0.5475 -180.0026 127.5015 -56.3864 -39.428 136.6841 -10.9669 170.3273 155.9809 -22.7249 -2.2238 178.7266 -0.8368 -178.8757 176.0522 -4.9454 -0.1726 178.8297 -178.6612 -1.3261 -2.5682 174.7668 2.7479 -178.2135 -176.3032 2.7354 178.4785 -3.6442 -2.5226 175.3547 3.2437 -178.7467 -174.2348 3.7748 179.9144 -0.734 -2.7694 176.5823 178.0941 -1.6624 -0.9986 179.2449 176.0415 -2.9362 -2.0939 178.9284 0.5293 179.5649 -177.3614 1.6742 0.01 179.4877 -179.34 0.1378 -1.0268 179.9846 178.7169 -0.2717 -0.6846 -179.5847 178.2379 -0.6622 179.3215 -0.9728 -2.1185 177.5871 178.9256 -1.4459 0.2881 179.9166 1.2932 -179.7107 -177.7465 1.2496 1.7772 -179.315 -177.7019 1.2059 1.4694 -179.3352 -178.2402 0.9552 1.59 -179.567 -178.0376 0.8055 -179.9909 0.671 0.8233 -178.5148 179.1265 -0.8643 0.232 -179.7589 -0.2749 179.7159 179.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 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7.167055 7.156695 3.457961 1.101296 4.210169 2.099072 4.269456 3.530133 2.192781 3.950268 3.874103 8.237502 8.239209 6.336022 6.292179 8.150037 8.141478 4.279144 0.000000 2.559476 4.513611 4.553747 6.676197 4.902931 5.887910 4.877220 6.697547 5.833717 6.460919 4.538104 7.875615 6.317070 3.451907 7.641979 5.166288 8.292416 6.026043 2.114489 4.203550 1.103010 4.206663 2.112143 3.531884 5.414582 6.170671 4.207796 8.584805 7.191215 8.239128 5.342705 9.283836 6.726035 2.314397 5.272553 0.000000 4.495045 2.474675 4.498665 8.750900 5.881165 6.862743 6.562006 8.251252 8.011834 6.790964 6.173890 9.328143 8.898000 3.495151 8.051022 7.285848 9.246345 8.592035 4.228649 2.111170 4.195090 1.099020 3.481702 2.118371 4.426802 5.903618 5.172292 10.333689 9.956417 8.254508 7.306977 10.215249 9.470686 5.298870 2.330751 5.269386 0.000000 0.992061 3.638661 6.262520 8.818829 6.872690 7.904632 6.886247 8.813100 7.921844 8.335157 6.330485 9.979786 8.314225 4.940838 9.529343 6.844895 10.303828 7.832611 3.883478 5.141141 2.465315 4.527974 1.983274 3.254061 6.991060 7.871921 5.786001 10.722216 9.206828 10.007304 6.746879 11.280072 8.409019 4.398006 6.232061 2.159990 5.362994 0.000000 0.3891018 0.1418457 0.1137395 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12684 LenP2D= 40548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.02D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1028.71070428213 -1028.70650905294 0.004195229193 -1026.42126399936 2.285245053580 -1028.88690576813 -2.465641768771 -1026.86662619577 2.020279572359 -1028.93726258376 -2.070636387996 -1028.85754610824 0.079716475522 -1029.04660885624 -0.189062747996 -1029.06543167205 -0.018822815808 -1029.06800838843 -0.002576716386 -1029.06867243625 -0.000664047818 -1029.06869608571 -0.000023649459 -1029.06843506299 0.000261022721 -1029.06837820382 0.000056859166 -1029.06843742446 -0.000059220643 -1029.06844058116 -0.000003156696 -1029.06844077237 -0.000000191209 -1029.06844085963 -0.000000087262 -1029.06844088281 -0.000000023182 -1029.06844088334 -0.000000000528 -1029.06844088349 -0.000000000153 -1029.06844088349 0.000000000000 -1029.06844088 22 1.025916448213e+03 -6.120761563292e+03 2.203868957121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00984882e+00 7.33719789e-01 -4.04622319e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 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 -0.023519103 -0.006660465 -0.013810121 -0.058821953 -0.028606983 -0.004893176 0.015541933 -0.001065693 -0.026725793 0.029630170 -0.003612191 0.015817845 -0.017118555 0.003093301 -0.000273942 -0.026101052 0.006275719 -0.013696875 -0.026908196 0.000071382 -0.013260624 0.012761469 0.011615125 0.005087198 0.009381500 -0.014144543 0.005272353 -0.012732711 -0.025964761 -0.005393630 -0.005991658 0.028329655 -0.005482654 0.017412270 -0.039370770 0.011435664 0.026424942 0.034132106 0.011194056 -0.010794121 -0.000804199 -0.027428444 -0.026564027 0.005494403 -0.014061609 -0.027129893 0.000689413 -0.013963499 0.030163375 0.003678133 0.015259603 0.028382062 -0.010600812 0.015323817 -0.009808374 0.004498591 0.057185886 0.036474227 0.004670180 -0.010647181 0.055103043 0.003011663 -0.004575291 -0.025015195 0.000654017 0.016478212 -0.028459968 0.001102342 -0.011378358 0.031094646 0.019677728 0.006296308 -0.002426887 -0.000723720 -0.006879668 -0.004231258 0.006047445 -0.001660711 -0.005487059 -0.005149054 -0.001754194 0.004010412 0.003950788 0.001722602 0.002968394 -0.004812069 0.001766142 -0.004099922 -0.004707717 -0.001664836 -0.002807730 0.005693725 -0.001788946 0.003217149 -0.005045497 0.002004972 0.004382369 0.004144973 0.001961428 0.008498130 0.002388435 -0.002092187 0.003899180 -0.000188861 -0.007625932 0.000245315 -0.000916677 0.008980734 -0.006405754 -0.001128221 -0.002047105 0.004832831 0.004283110 0.015317955 0.058821953 0.016963725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.11111767167 -1029.11113066970 -0.000012998031 -1029.11113039907 0.000000270635 -1029.11113071975 -0.000000320682 -1029.11113074208 -0.000000022329 -1029.11113074609 -0.000000004007 -1029.11113074626 -0.000000000176 -1029.11113074627 -0.000000000011 -1029.11113074624 0.000000000030 -1029.11113075 9 1.024034075891e+03 -6.043931951696e+03 2.166455229847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 V V V V V V V V V -18.809508 -18.726715 -14.056970 -14.002699 -9.988638 -9.981619 -9.980049 -9.978350 -9.955624 -9.955062 -9.941844 -9.940446 -9.939014 -9.938904 -9.933083 -9.929148 -9.928519 -9.926727 -9.924514 -9.923617 -9.922762 -9.922038 -9.918092 -9.916524 -0.992040 -0.918862 -0.903167 -0.874082 -0.792662 -0.784525 -0.768821 -0.738659 -0.720297 -0.702346 -0.694024 -0.688360 -0.668305 -0.628511 -0.611130 -0.603243 -0.585944 -0.562526 -0.549510 -0.535251 -0.524118 -0.514018 -0.497256 -0.491188 -0.470712 -0.453105 -0.440775 -0.432123 -0.427066 -0.421410 -0.412174 -0.409558 -0.399151 -0.395732 -0.389074 -0.387821 -0.382591 -0.371377 -0.353330 -0.351831 -0.341536 -0.338802 -0.335346 -0.328861 -0.323189 -0.319441 -0.315922 -0.314621 -0.304993 -0.293586 -0.261415 -0.249109 -0.246674 -0.240395 -0.215057 -0.203411 -0.187384 -0.181448 -0.119393 -0.097034 -0.084554 -0.063356 -0.048193 -0.021103 -0.002795 0.021145 0.035022 0.055305 0.060330 0.070418 0.078169 0.090630 0.092275 0.099966 0.116368 0.122169 0.124479 0.126189 0.131811 0.133261 0.144063 0.146161 0.149777 0.154090 0.166996 0.181427 0.185910 0.190086 0.194905 0.200986 0.205295 0.214643 0.215751 0.220284 0.226362 0.235126 0.241697 0.243820 0.249452 0.253492 0.261190 0.264353 0.269607 0.272024 0.279351 0.293028 0.294074 0.298518 0.305601 0.316977 0.318798 0.321984 0.325574 0.330456 0.336365 0.340651 0.345326 0.351005 0.352700 0.356565 0.359174 0.363893 0.365122 0.367494 0.369483 0.372204 0.379491 0.383904 0.388342 0.393254 0.400388 0.401548 0.409692 0.415723 0.423903 0.426600 0.432665 0.437475 0.446056 0.450791 0.458656 0.465815 0.475433 0.479556 0.487539 0.495507 0.506534 0.516023 0.525490 0.540467 0.546866 0.555497 0.556096 0.563895 0.584354 0.587439 0.606783 0.607042 0.617403 0.618962 0.625126 0.630582 0.643881 0.653181 0.659733 0.664208 0.676728 0.697717 0.706581 0.709602 0.725108 0.733812 0.762787 0.782557 0.788039 0.807880 0.816513 0.826540 0.847011 0.870315 0.872590 0.894454 0.899126 0.917133 0.923214 0.928447 0.947359 0.949351 0.954449 0.955984 0.975593 0.993195 1.003736 1.005802 1.012998 1.025198 1.046227 1.061904 1.072210 1.108957 1.131491 1.133786 1.140044 1.160282 1.175715 1.186579 1.209597 1.223664 1.240265 1.247989 1.295222 1.343302 1.383466 1.422436 1.461950 1.493292 1.505797 1.560537 1.712368 1.727779 22.237911 22.287641 22.436266 22.493291 22.520496 22.541895 22.553496 22.561833 22.586124 22.595137 22.612234 22.621691 22.666323 22.675817 22.679215 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0.08067 1.17438 0.81400 0.75210 0.54343 0.91987 0.79193 0.90304 0.15803 0.25346 0.11927 1.17433 0.81408 0.74505 0.53759 0.90055 0.81564 0.91369 0.00427 0.26094 0.15770 1.17446 0.81396 0.75984 0.55225 0.92167 0.75499 0.91117 0.00019 0.20013 0.13562 1.17452 0.81386 0.77846 0.37036 0.87136 0.78473 0.84568 -0.01482 0.16805 0.00199 1.17451 0.81388 0.78308 0.35090 0.85729 0.77030 0.88639 0.06090 0.17066 0.11514 0.49531 0.19435 0.51646 0.25735 0.51556 0.21735 0.51180 0.21975 0.51190 0.22019 0.51539 0.25248 0.51536 0.25004 0.51492 0.24913 0.51502 0.24930 0.51407 0.22969 0.51511 0.27533 0.51288 0.29864 0.50941 0.25295 0.48417 0.16242 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 O O N N 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 -0.373874 -0.225278 -0.539327 -0.031155 0.217027 0.240428 0.238542 -0.094895 -0.112893 -0.386274 -0.339139 -0.305521 -0.306331 0.569943 -0.258179 -0.261034 -0.232601 -0.236870 -0.331378 -0.429520 -0.323824 -0.224271 0.205822 0.016960 0.310338 0.226190 0.267089 0.268447 0.267917 0.232129 0.234595 0.235943 0.235681 0.256237 0.209553 0.188481 0.237638 0.353406 0.00000 1.80093539e+00 -6.25381730e-01 1.20827778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5775 -1.5896 0.3071 4.8554 -193.1049 -120.4136 -125.8721 8.7143 -4.0238 10.9441 -46.6414 26.0499 20.5915 8.7143 -4.0238 10.9441 382.6066 -52.7058 21.3883 64.6588 -95.0972 38.4033 -57.0905 5.1239 8.2403 -17.7774 -10648.5952 -3000.7617 -684.6271 1301.0126 -104.7532 743.3340 -177.9780 -147.5939 -189.4162 -1846.7147 -1343.4174 -719.6189 15.7484 -14.2440 223.4758 0 -1029.1111307 9.148E-9 2.632E-5 -34.6767296,19.367477,15.3092526,6.4788871,-2.9915993,8.1366866 C01 [X(C20H14N2O2)] 1.8009354 -0.6253817 0.1208278 @ -0.000022217 0.000023048 -0.000009722 0.000021533 0.000019907 -0.000019998 0.000051560 0.000009601 0.000024411 0.000035939 -0.000012857 0.000020055 -0.000038450 0.000027646 -0.000018895 -0.000062915 -0.000020267 -0.000021210 -0.000074541 -0.000003164 -0.000022731 0.000028061 0.000040035 0.000015479 0.000026568 -0.000022781 0.000004334 0.000038270 -0.000025196 0.000006841 0.000030551 0.000016688 0.000007337 0.000010503 -0.000067197 -0.000002751 0.000001074 0.000056618 0.000009560 -0.000020372 -0.000018122 -0.000089982 -0.000021017 0.000008877 -0.000009158 -0.000007994 -0.000001140 -0.000002308 0.000023780 0.000012631 0.000016861 0.000008326 -0.000006539 0.000004115 -0.000040195 0.000042363 0.000097618 0.000026738 0.000020234 0.000011470 0.000059505 -0.000025087 -0.000025058 -0.000008958 -0.000004369 -0.000005681 0.000015509 0.000037947 -0.000041355 -0.000044804 -0.000061840 0.000032398 -0.000000693 0.000005526 -0.000005246 -0.000003843 -0.000000868 0.000006466 -0.000014030 -0.000012422 0.000001685 0.000001371 0.000017768 0.000007194 -0.000000386 -0.000017589 0.000004370 -0.000000086 -0.000001168 0.000003356 -0.000004333 -0.000001170 -0.000002678 -0.000000075 -0.000000854 0.000001494 -0.000001597 0.000002167 0.000001948 0.000003772 -0.000005732 -0.000011788 0.000004369 0.000001949 -0.000007117 -0.000021042 -0.000017515 0.000008052 -0.000002410 -0.000012903 -0.000001397 0.000002530 -0.000004229 0.000012032 300.2261999999998 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,21,22,14,6,7,8,9,23,24,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s8;s9;s3;s10;s11;s12s15;s13s16;s14;s14;s19;s20;s1s21;s2s22s23;s3;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000135655 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,21,22,14,6,7,8,9,23,24,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s8;s9;s3;s10;s11;s12s15;s13s16;s14;s14;s19;s20;s1s21;s2s22s23;s3;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29432.inp" -scrdir="/scratch/" chk=000135655-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 000135655 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000052 0.046879 0.015407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.290512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1824.3314798049 268 632 268 82 82 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 38 38 38 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 0 300.2261999999998 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,21,22,14,6,7,8,9,23,24,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s8;s9;s3;s10;s11;s12s15;s13s16;s14;s14;s19;s20;s1s21;s2s22s23;s3;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.648606 0.000000 6.012977 5.941430 0.000000 9.006843 9.810625 4.309743 0.000000 6.807652 7.136466 1.419139 2.891892 0.000000 7.876181 8.208274 2.453172 2.491296 1.432753 0.000000 6.941813 7.564613 2.494644 2.497485 1.432716 2.471297 0.000000 8.908202 9.487123 3.776082 1.370012 2.481498 1.459852 2.820435 0.000000 8.103977 8.947142 3.800082 1.371253 2.477017 2.812130 1.461076 2.347156 0.000000 8.215810 8.289442 2.906428 3.769342 2.527695 1.439214 3.815284 2.491791 4.247082 0.000000 6.359242 6.983959 2.984356 3.771878 2.532109 3.816189 1.438677 4.252055 2.491910 5.055522 0.000000 10.084838 10.632398 4.948574 2.404744 3.792793 2.497229 4.259437 1.439324 3.655351 2.844145 5.689348 0.000000 8.589343 9.633097 4.991685 2.401813 3.790826 4.252204 2.498938 3.652763 1.440090 5.686432 2.845237 4.805561 0.000000 4.621488 4.592145 1.418736 5.338655 2.554267 3.666278 3.251795 4.938337 4.641741 4.027909 3.263954 6.134242 5.646127 0.000000 9.450255 9.558489 4.297667 4.221054 3.791593 2.463804 4.933677 2.852983 5.046389 1.393331 6.269126 2.451606 6.442019 5.402930 0.000000 6.993401 7.858536 4.375627 4.218452 3.793112 4.930154 2.461931 5.045685 2.850812 6.267239 1.392454 6.439960 2.450432 4.569890 7.388671 0.000000 10.330153 10.669298 5.155849 3.684904 4.292861 2.861176 5.115522 2.462307 4.808579 2.457230 6.538825 1.391180 6.070647 6.327512 1.436631 7.464436 0.000000 8.098956 9.160049 5.221469 3.682215 4.293989 5.111151 2.862522 4.807269 2.462523 6.538204 2.458895 6.069860 1.390708 5.621155 7.467256 1.437226 7.266230 0.000000 3.798439 4.563702 2.449002 5.353704 3.020207 4.109572 3.339722 5.157715 4.570418 4.649921 3.240390 6.384885 5.396408 1.401967 5.951414 4.329498 6.719962 5.300422 0.000000 4.557467 3.714353 2.407463 6.643943 3.774519 4.795761 4.517856 6.157884 5.949933 4.891360 4.339825 7.281048 6.924844 1.445191 6.227740 5.593374 7.314181 6.782462 2.526388 0.000000 2.417627 3.730741 3.810459 6.609555 4.434419 5.499286 4.601639 6.495301 5.761164 5.971747 4.243538 7.698465 6.395569 2.548184 7.231452 5.086658 8.019487 6.110683 1.422856 3.126356 0.000000 3.753905 2.375958 3.750570 7.894308 5.069739 6.109012 5.691822 7.456934 7.127469 6.160054 5.316263 8.582076 7.995369 2.567351 7.464341 6.433964 8.589923 7.706509 3.149223 1.382097 3.119123 0.000000 1.395976 2.405589 4.651134 7.910417 5.534100 6.622497 5.784643 7.731417 7.035976 6.944049 5.282813 8.919867 7.656411 3.245573 8.219308 6.102854 9.137083 7.256137 2.581780 3.191774 1.399675 2.566744 0.000000 2.377884 1.280300 4.716169 8.532691 5.873314 6.956352 6.310039 8.216449 7.686711 7.103943 5.801297 9.377411 8.414057 3.339547 8.397454 6.747213 9.461152 8.013367 3.298425 2.626225 2.607400 1.472932 1.486784 0.000000 6.641559 6.208924 1.022902 4.808116 2.074251 2.667027 3.288014 4.067189 4.485326 2.695205 3.834953 5.054749 5.739295 2.072051 4.020705 5.213893 5.039283 6.037563 3.307602 2.519596 4.587652 3.886832 5.253090 5.065152 0.000000 7.647282 7.481090 2.593317 4.676357 2.783792 2.200851 4.203438 3.488918 4.930863 1.096005 5.244653 3.938990 6.357667 3.518454 2.152670 6.561506 3.446216 7.043974 4.305940 4.144897 5.549336 5.349897 6.354956 6.353327 2.171416 0.000000 5.672301 6.028722 2.673445 4.674415 2.782257 4.199011 2.193600 4.930501 3.484453 5.236215 1.093206 6.353942 3.938146 2.630889 6.553630 2.154884 7.035942 3.448557 2.794961 3.471872 3.702916 4.357738 4.540120 4.884458 3.476292 5.198157 0.000000 10.893759 11.575945 5.897736 2.583805 4.646037 3.471892 4.853950 2.167272 3.950943 3.937818 6.239744 1.094142 4.847612 7.065386 3.459571 6.795759 2.179967 6.200298 7.219437 8.262580 8.500702 9.560504 9.772964 10.309376 6.064071 5.032574 7.021079 0.000000 9.540734 10.679017 5.931216 2.577105 4.641807 4.843277 3.473094 3.943743 2.167193 6.234177 3.938845 4.844165 1.094154 6.649403 6.795584 3.459154 6.198828 2.180212 6.366682 7.956319 7.350948 9.046540 8.647436 9.453482 6.632020 7.021583 5.031727 4.638139 0.000000 9.872952 9.817203 4.953376 5.315339 4.683473 3.456393 5.918837 3.947985 6.122185 2.159922 7.203712 3.436106 7.527094 5.956036 1.095355 8.379474 2.194238 8.525456 6.570452 6.604662 7.779324 7.763572 8.656159 8.725603 4.528535 2.475611 7.388442 4.360567 7.889799 0.000000 6.872251 7.709577 5.038316 5.312265 4.685233 5.915348 3.453738 6.120790 3.945786 7.201226 2.157522 7.523445 3.435254 5.013548 8.377907 1.095384 8.520629 2.194824 4.741845 5.849899 5.263554 6.508814 6.100781 6.706446 5.857400 7.396636 2.478886 7.888138 4.360859 9.339457 0.000000 11.319103 11.654062 6.224016 4.564410 5.388076 3.956332 6.183286 3.457088 5.777613 3.440960 7.611689 2.161260 6.965994 7.382230 2.194163 8.496019 1.095314 8.215762 7.765663 8.330360 9.037953 9.589012 10.146277 10.463486 6.052841 4.337629 8.127563 2.525432 6.976975 2.516222 9.562466 0.000000 8.733607 9.905853 6.293001 4.560844 5.389297 6.178569 3.957697 5.775157 3.457632 7.611408 3.442498 6.964132 2.161171 6.622952 8.499156 2.195556 8.215427 1.095361 6.227082 7.744444 6.903820 8.592854 8.004567 8.809961 7.110930 8.136387 4.341165 6.976899 2.526511 9.568060 2.518137 9.123924 0.000000 4.528092 5.612098 2.619710 4.504306 2.633405 3.602150 2.757179 4.426093 3.767058 4.343442 2.918707 5.657373 4.580618 2.128328 5.558677 3.911507 6.132843 4.640401 1.095598 3.474907 2.128753 4.230824 3.477924 4.362476 3.580995 4.249773 2.864462 6.407265 5.480143 6.289724 4.502752 7.169915 5.576723 0.000000 5.614627 4.456879 2.507081 6.779467 3.909012 4.794138 4.779562 6.189197 6.183356 4.746061 4.709961 7.230790 7.227723 2.151016 6.028501 5.999139 7.167055 7.156696 3.457962 1.101297 4.210170 2.099072 4.269457 3.530133 2.192781 3.950268 3.874104 8.237502 8.239209 6.336022 6.292179 8.150037 8.141478 4.279145 0.000000 2.559476 4.513611 4.553746 6.676198 4.902930 5.887909 4.877220 6.697547 5.833717 6.460919 4.538104 7.875615 6.317070 3.451906 7.641979 5.166288 8.292417 6.026044 2.114488 4.203549 1.103009 4.206663 2.112142 3.531884 5.414581 6.170671 4.207796 8.584805 7.191216 8.239128 5.342705 9.283835 6.726036 2.314397 5.272553 0.000000 4.495045 2.474676 4.498664 8.750900 5.881164 6.862742 6.562005 8.251251 8.011834 6.790963 6.173889 9.328142 8.898000 3.495151 8.051022 7.285847 9.246345 8.592035 4.228649 2.111170 4.195090 1.099019 3.481702 2.118370 4.426801 5.903618 5.172292 10.333688 9.956417 8.254507 7.306976 10.215249 9.470686 5.298870 2.330751 5.269385 0.000000 0.992060 3.638661 6.262520 8.818830 6.872690 7.904632 6.886247 8.813100 7.921844 8.335157 6.330486 9.979786 8.314225 4.940837 9.529343 6.844895 10.303829 7.832612 3.883478 5.141141 2.465315 4.527974 1.983274 3.254061 6.991059 7.871921 5.786001 10.722216 9.206829 10.007304 6.746879 11.280072 8.409019 4.398007 6.232061 2.159990 5.362994 0.000000 C20H14N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,21,22,14,6,7,8,9,23,24,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s8;s9;s3;s10;s11;s12s15;s13s16;s14;s14;s19;s20;s1s21;s2s22s23;s3;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3891017 0.1418457 0.1137395 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= 14878 NPrTT= 77574 LenC2= 12684 LenP2D= 40548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.02D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1028.75938644708 -1028.75674019497 0.002646252107 -1028.53505116136 0.221689033609 -1028.85001624166 -0.314965080295 -1029.02156709971 -0.171550858053 -1029.07521985103 -0.053652751319 -1029.10230959446 -0.027089743431 -1029.10886695970 -0.006557365242 -1029.11079205474 -0.001925095041 -1029.11112055359 -0.000328498851 -1029.11117985548 -0.000059301882 -1029.11119978940 -0.000019933928 -1029.11119399527 0.000005794136 -1029.11118919301 0.000004802263 -1029.11119460335 -0.000005410345 -1029.11119460833 -0.000000004978 -1029.11119474046 -0.000000132127 -1029.11119475649 -0.000000016036 -1029.11119475784 -0.000000001350 -1029.11119475790 -0.000000000062 -1029.11119475792 -0.000000000015 -1029.11119475795 -0.000000000034 -1029.11119476 22 1.024033630185e+03 -6.043930711138e+03 2.166454406390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418915. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.38D+03 3.30D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 9.62D+02 8.03D+00. 114 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.91D+00 1.61D-01. 114 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.89D-03 4.99D-03. 99 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 4.80D-07 5.28D-05. 17 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 7.15D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.78D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.729 -22.323 300.849 17.104 12.675 149.343 1037.022 -48.913 673.758 52.893 63.836 320.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4305.400S Sun Jul 9 23:06:54 2017 -18.80951 -18.72672 -14.05698 -14.00270 -9.98865 -9.98163 -9.98006 -9.97836 -9.95564 -9.95507 -9.94185 -9.94047 -9.93903 -9.93891 -9.93310 -9.92916 -9.92853 -9.92674 -9.92452 -9.92361 -9.92275 -9.92204 -9.91810 -9.91652 -0.99204 -0.91887 -0.90317 -0.87409 -0.79266 -0.78453 -0.76882 -0.73866 -0.72030 -0.70235 -0.69403 -0.68837 -0.66831 -0.62852 -0.61113 -0.60325 -0.58595 -0.56253 -0.54951 -0.53526 -0.52412 -0.51402 -0.49726 -0.49119 -0.47072 -0.45311 -0.44078 -0.43213 -0.42707 -0.42141 -0.41218 -0.40956 -0.39916 -0.39574 -0.38908 -0.38783 -0.38260 -0.37138 -0.35334 -0.35184 -0.34154 -0.33881 -0.33535 -0.32886 -0.32319 -0.31944 -0.31593 -0.31463 -0.30500 -0.29359 -0.26142 -0.24911 -0.24668 -0.24040 -0.21506 -0.20341 -0.18739 -0.18145 -0.11940 -0.09704 -0.08456 -0.06336 -0.04820 -0.02111 -0.00280 0.02114 0.03502 0.05530 0.06030 0.07041 0.07817 0.09062 0.09226 0.09995 0.11636 0.12218 0.12447 0.12618 0.13181 0.13325 0.14407 0.14616 0.14975 0.15408 0.16697 0.18141 0.18581 0.19009 0.19488 0.20098 0.20527 0.21460 0.21572 0.22026 0.22632 0.23507 0.24162 0.24381 0.24940 0.25342 0.26115 0.26433 0.26958 0.27196 0.27935 0.29296 0.29405 0.29848 0.30557 0.31696 0.31878 0.32198 0.32557 0.33045 0.33637 0.34064 0.34532 0.35100 0.35268 0.35655 0.35917 0.36390 0.36510 0.36749 0.36944 0.37220 0.37950 0.38387 0.38832 0.39326 0.40037 0.40153 0.40968 0.41575 0.42389 0.42659 0.43266 0.43745 0.44604 0.45077 0.45864 0.46581 0.47540 0.47952 0.48752 0.49549 0.50652 0.51598 0.52548 0.54044 0.54689 0.55549 0.55610 0.56388 0.58433 0.58746 0.60678 0.60705 0.61741 0.61896 0.62512 0.63058 0.64391 0.65318 0.65972 0.66421 0.67674 0.69770 0.70655 0.70958 0.72511 0.73380 0.76277 0.78255 0.78802 0.80788 0.81651 0.82656 0.84697 0.87031 0.87258 0.89442 0.89910 0.91714 0.92321 0.92840 0.94735 0.94932 0.95444 0.95597 0.97551 0.99316 1.00369 1.00577 1.01297 1.02520 1.04620 1.06186 1.07220 1.10887 1.13146 1.13374 1.14000 1.16023 1.17568 1.18656 1.20958 1.22362 1.24027 1.24792 1.29521 1.34329 1.38343 1.42241 1.46194 1.49329 1.50578 1.56053 1.71236 1.72777 22.23790 22.28763 22.43626 22.49328 22.52049 22.54188 22.55349 22.56183 22.58612 22.59513 22.61222 22.62168 22.66631 22.67581 22.67921 22.71476 22.72877 22.74423 22.76113 22.78495 31.53550 31.57131 41.50350 41.58145 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 O O N N 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 -0.373860 -0.225270 -0.539216 -0.031057 0.216941 0.240088 0.238451 -0.094787 -0.112957 -0.385961 -0.339223 -0.305470 -0.306302 0.569853 -0.258222 -0.260921 -0.232573 -0.236863 -0.331310 -0.429572 -0.323670 -0.224376 0.205705 0.016969 0.310344 0.226117 0.267111 0.268429 0.267930 0.232155 0.234554 0.235930 0.235701 0.256224 0.209556 0.188457 0.237675 0.353421 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.020439 -0.225270 -0.228872 -0.031057 0.216941 0.240088 0.238451 -0.094787 -0.112957 -0.159845 -0.072112 -0.037041 -0.038372 0.569853 -0.026067 -0.026367 0.003357 -0.001162 -0.075086 -0.220016 -0.135214 0.013299 0.205705 0.016969 0.00000 1.90365250e+00 -1.32035601e-02 1.56419260e-01 4.30729272e+02 -2.23228896e+01 3.00848800e+02 1.71042383e+01 1.26747070e+01 1.49343441e+02 -1.0699 -0.0003 -0.0003 0.0003 3.5331 6.3169 25.7642 30.3191 46.2208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7610 30.2699 46.2175 73.4787 81.5793 103.0912 121.0173 156.8374 185.2236 239.4046 256.5234 276.0384 303.1728 327.9743 333.6939 356.3749 372.5016 380.0446 390.2037 398.2936 432.8943 446.5877 448.7469 474.6270 499.3568 504.2450 507.3973 554.3855 582.5491 592.4530 607.9635 619.9397 629.5902 645.1052 661.6185 699.3581 738.4031 741.9113 747.4878 761.4052 772.2343 780.6726 803.0511 824.1568 847.9725 853.5024 864.6585 871.7919 876.6899 887.4930 927.6895 938.7455 964.9683 968.5302 996.2244 996.7095 1006.1488 1018.6772 1021.6403 1031.2507 1079.7081 1110.3265 1148.6899 1161.4098 1175.2184 1182.6497 1217.3128 1223.7428 1245.0664 1252.4527 1272.7848 1284.8238 1286.6821 1290.5864 1349.9914 1368.9805 1371.7758 1396.0809 1413.0416 1427.4596 1440.3897 1446.4897 1454.4550 1479.1694 1492.4148 1512.1710 1524.8793 1549.7575 1553.8381 1563.0192 1587.3375 1610.8992 1630.7024 1635.9993 3061.0509 3074.0975 3124.9310 3125.6731 3134.8782 3140.4935 3141.1987 3149.7390 3157.3181 3167.5043 3172.8419 3175.3783 3514.5577 3546.2480 7.1422 5.4868 5.5443 5.1719 5.1479 4.4858 4.3732 5.2113 6.0367 4.8134 5.0926 5.4038 5.5240 4.0931 8.5882 7.0358 3.2379 2.9717 4.7057 5.0520 4.3639 4.6922 1.3220 2.8983 1.5559 2.8853 5.6719 5.4596 4.2240 5.1258 4.0709 4.1609 5.7003 6.1492 5.5135 5.1168 6.1627 3.2886 3.4900 2.0851 1.3648 2.8372 2.8528 1.4565 5.5680 2.0009 4.5038 1.5686 2.0575 3.5175 5.0796 1.4244 1.3573 1.3548 1.3279 1.3280 1.3214 2.2929 2.0614 2.9934 4.3267 2.0282 1.3687 1.1890 1.6285 1.1865 1.9397 1.4830 3.1266 2.4442 1.7841 1.8530 2.1703 1.7545 2.0725 2.1439 2.2224 2.9604 1.9807 5.6223 2.6121 2.1221 3.1220 2.8105 2.5236 4.8522 6.5528 7.4533 4.9947 6.5720 4.5716 5.7238 6.4039 6.1330 1.0863 1.0866 1.0859 1.0908 1.0860 1.0890 1.0895 1.0895 1.0948 1.0950 1.0997 1.0996 1.0749 1.0655 0.0028 0.0030 0.0070 0.0165 0.0202 0.0281 0.0377 0.0755 0.1220 0.1625 0.1974 0.2426 0.2991 0.2594 0.5634 0.5265 0.2647 0.2529 0.4221 0.4722 0.4818 0.5514 0.1568 0.3847 0.2286 0.4322 0.8604 0.9886 0.8446 1.0600 0.8865 0.9422 1.3313 1.5077 1.4220 1.4745 1.9798 1.0665 1.1489 0.7122 0.4795 1.0188 1.0839 0.5829 2.3589 0.8588 1.9839 0.7024 0.9317 1.6323 2.5757 0.7396 0.7447 0.7488 0.7765 0.7773 0.7881 1.4019 1.2677 1.8756 2.9718 1.4732 1.0641 0.9450 1.3252 0.9777 1.6935 1.3085 2.8557 2.2590 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