Gaussian 09 GINC-KIMIK2067 CBGUSER 000281600 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.1707999999998 0 1 AuxInfo=1/0/N:16,17,11,12,13,10,9,14,15,18,20,21,19,7,8,4,5,6,1,2,3/E:(1,2)/CRV:8.3,10.3,11.3,12.3,13.3,18.2,19.1,21.1/rA:44O1OO1NNN2NNCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s10;s7s12;s9;s9;s5s8s14;s4s5s6;s1s6s14;s2s3s15;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s17;s17;s4;s5;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13669.inp" -scrdir="/scratch/" chk=000281600.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281600 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 16 16 16 14 14 14 14 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 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 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 20 21 44 21 13 19 38 18 19 39 19 20 15 40 41 18 42 43 10 16 17 22 14 23 24 12 13 25 26 15 27 28 29 30 18 20 21 31 32 33 34 35 36 37 1.2112 1.372 0.9954 1.2076 1.4975 1.4162 1.0231 1.4227 1.4315 1.0169 1.3154 1.4376 1.4815 1.0182 1.0162 1.4251 1.0198 1.0142 1.5502 1.5331 1.5305 1.1215 1.4974 1.1175 1.1061 1.5314 1.5337 1.1125 1.1087 1.5429 1.1106 1.1095 1.1134 1.118 1.3676 1.4833 1.5286 1.1303 1.0965 1.0967 1.0927 1.101 1.0931 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 21 13 13 19 18 18 19 19 15 15 40 18 18 42 10 10 10 16 16 17 9 9 9 14 14 23 12 12 12 13 13 25 11 11 11 15 15 27 4 4 4 11 11 29 10 10 18 7 7 7 12 12 21 9 9 9 32 32 33 9 9 9 35 35 36 5 5 8 4 4 5 1 1 6 2 2 3 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 44 19 38 38 19 39 39 20 40 41 41 42 43 43 16 17 22 17 22 22 14 23 24 23 24 24 13 25 26 25 26 26 15 27 28 27 28 28 11 29 30 29 30 30 18 20 20 12 21 31 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 8 14 14 5 6 6 6 14 14 3 15 15 113.0876 116.0339 113.3793 115.8488 118.0811 119.8601 122.0099 121.8779 111.5042 110.7119 107.793 113.7637 115.4341 110.7576 112.2864 111.5235 106.3192 110.6875 107.8166 107.9462 114.9161 107.6444 109.6013 107.8823 111.0464 105.2257 110.4358 110.0286 110.4827 110.6812 109.5995 105.508 113.6156 110.1256 109.8607 108.9916 108.8608 105.0227 108.5334 111.4767 108.2147 111.5259 111.0758 105.969 123.615 115.9378 120.443 116.3889 106.3076 107.3979 109.5316 108.6313 108.3144 110.7449 111.4723 112.0847 106.6687 107.2153 108.4081 111.2172 111.6976 111.7848 107.9538 106.1889 107.7388 113.3493 120.6925 125.8916 114.3761 122.8774 122.5843 118.6455 125.1711 116.1804 120.4363 109.2317 130.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 44 44 19 19 19 38 38 38 13 13 38 38 19 19 39 39 18 18 39 39 20 20 19 19 40 40 40 41 41 41 42 42 43 43 16 16 16 17 17 17 22 22 22 10 10 10 17 17 17 22 22 22 10 10 10 16 16 16 22 22 22 9 9 23 23 24 24 13 13 13 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 10 10 20 20 10 10 18 18 7 7 12 12 31 31 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 21 21 13 13 13 13 13 13 19 19 19 19 18 18 18 18 19 19 19 19 19 19 20 20 15 15 15 15 15 15 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 3 15 11 29 30 11 29 30 5 6 5 6 8 14 8 14 4 6 4 6 4 5 1 14 12 21 31 12 21 31 5 14 5 14 14 23 24 14 23 24 14 23 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 20 18 20 18 20 15 27 28 15 27 28 15 27 28 4 29 30 4 29 30 4 29 30 7 21 31 7 21 31 7 21 31 5 8 5 8 1 6 1 6 2 3 2 3 2 3 2.6861 -178.924 -172.1003 64.6858 -51.4633 50.1851 -73.0288 170.8222 -178.9299 5.5937 -42.2635 142.2602 -174.9687 2.2309 2.5403 179.7398 -176.8011 -1.3099 5.7466 -178.7621 173.0937 -2.0153 -175.2383 4.172 -58.7201 63.5573 179.3281 61.2869 -176.4357 -60.6649 177.2883 0.2611 -53.0541 129.9186 -71.2316 168.5669 54.6251 53.6616 -66.5399 179.5183 171.0871 50.8856 -63.0562 -178.4253 62.9815 -58.7409 56.2227 -62.3704 175.9072 -61.6373 179.7695 58.0472 45.5106 166.1979 -72.9945 171.2916 -68.0211 52.7864 -70.9277 49.7596 170.5672 91.5303 -89.2194 -148.3994 30.8508 -33.5754 145.6749 172.69 50.1091 -65.0976 50.2119 -72.369 172.4243 -65.8894 171.5296 56.3229 179.1493 -57.6665 60.2999 -58.7558 64.4284 -177.6052 57.2067 -179.6091 -61.6427 57.1586 -63.4122 178.459 -179.6375 59.7917 -58.3371 -65.6055 173.8237 55.6949 179.2877 -3.8864 0.0697 176.8956 -3.0856 177.5475 176.1902 -3.1767 122.7687 -59.0518 -110.7079 67.4716 7.618 -174.2025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 75201 LenC2= 11665 LenP2D= 36242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.52D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00181 0.00280 0.00288 0.00348 0.00358 0.00420 0.00488 0.00541 0.00661 0.01107 0.01137 0.01345 0.01416 0.01451 0.01519 0.01751 0.01828 0.01986 0.02092 0.02131 0.02255 0.02961 0.03377 0.03618 0.03727 0.04020 0.04356 0.04621 0.04681 0.04812 0.04900 0.05001 0.05094 0.05165 0.05412 0.05475 0.05537 0.05607 0.05670 0.05699 0.06420 0.06893 0.08243 0.08547 0.09583 0.10085 0.12126 0.12234 0.13076 0.13608 0.15077 0.15359 0.15395 0.15844 0.15976 0.15993 0.16004 0.16010 0.16020 0.16097 0.16127 0.16157 0.16324 0.17304 0.17827 0.18155 0.19370 0.21351 0.21513 0.22156 0.22735 0.23760 0.23845 0.24347 0.24746 0.24982 0.25100 0.25457 0.25676 0.27001 0.27636 0.29306 0.29409 0.29481 0.29598 0.29920 0.30482 0.30591 0.31437 0.31535 0.31889 0.32244 0.32339 0.32426 0.32584 0.32696 0.32755 0.32995 0.33187 0.33609 0.33814 0.34072 0.34126 0.34213 0.34398 0.34515 0.34751 0.35794 0.37694 0.39729 0.40975 0.41659 0.43779 0.44088 0.44366 0.44758 0.44843 0.45032 0.45281 0.48453 0.50448 0.51337 0.60152 0.85290 1.00861 RFO step: Lambda=-7.81140391D-08. 1 2 3 0.00111812 0.00000137 0.00000000 0.00000059 0.00000031 0.00000031 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 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 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.40469 2.64783 1.88132 2.36445 2.78950 2.62077 1.92881 2.66703 2.65768 1.93209 2.49794 2.69917 2.76399 1.93350 1.93082 2.64071 1.92117 1.92627 2.95887 2.92592 2.92155 2.10035 2.86827 2.09031 2.10067 2.91375 2.92166 2.09520 2.08875 2.97518 2.09322 2.09527 2.09127 2.08625 2.62229 2.80773 2.87866 2.09481 2.09012 2.09125 2.09833 2.08415 2.09130 2.09032 1.90293 2.09571 2.06391 2.07669 2.08568 2.06076 2.09910 2.09503 2.00220 2.01456 1.99792 2.05904 2.09515 2.04815 1.97143 1.95777 1.84136 1.92897 1.87497 1.88320 2.04247 1.86997 1.89279 1.85262 1.92487 1.87332 1.94817 1.93045 1.90361 1.92237 1.87696 1.88014 1.98458 1.94235 1.90363 1.89853 1.85846 1.87116 1.97829 1.88430 1.86601 1.94094 1.89935 1.89179 2.14898 2.05978 2.07027 2.00899 1.89299 1.92984 1.90631 1.85816 1.86207 1.93059 1.93930 1.94945 1.87250 1.86714 1.90178 1.93997 1.93109 1.93229 1.90606 1.86738 1.88509 1.98391 2.09670 2.20240 2.02041 2.11114 2.15145 2.08894 2.12728 2.06572 2.12908 1.94584 2.20786 0.00787 3.12096 -1.36643 2.75863 0.72637 1.44793 -0.71020 -2.74246 -3.12878 -0.00735 0.34243 -2.81932 3.11556 -0.04503 -0.31641 2.80619 -3.13691 0.02537 0.30153 -2.81938 -3.09656 0.02331 -3.13916 -0.05035 -1.66712 0.47381 2.50987 0.71294 2.85387 -1.39325 2.93639 -0.18484 -0.63716 2.52479 -1.24157 2.96557 0.94855 0.95252 -1.12353 -3.14056 2.99844 0.92239 -1.09464 -3.07070 1.13467 -0.99302 1.00299 -1.07483 3.08067 -1.04745 -3.12526 1.03023 0.88320 3.00408 -1.18975 3.10028 -1.06202 1.02733 -1.13754 0.98334 3.07270 1.59981 -1.64109 -2.59805 0.44424 -0.57421 2.46808 -2.97151 1.16040 -0.90044 1.16473 -0.98654 -3.04739 -0.90001 -3.05128 1.17106 2.98392 -1.17247 0.91024 -1.14773 0.97907 3.06177 0.89660 3.02340 -1.17708 1.02161 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0.00003 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00013 -0.00094 -0.00093 -0.00087 -0.00217 -0.00215 -0.00210 -0.00054 -0.00062 0.00071 0.00063 -0.00015 -0.00020 -0.00017 -0.00022 0.00022 0.00030 0.00022 0.00030 -0.00013 -0.00022 -0.00006 0.00005 0.00036 0.00050 0.00037 0.00030 0.00045 0.00031 0.00013 0.00018 -0.00061 -0.00056 -0.00028 -0.00036 -0.00031 -0.00024 -0.00032 -0.00027 -0.00016 -0.00025 -0.00019 0.00004 0.00005 0.00002 -0.00004 -0.00004 -0.00007 -0.00002 -0.00001 -0.00004 -0.00002 -0.00007 -0.00007 -0.00002 -0.00007 -0.00007 -0.00011 -0.00016 -0.00016 0.00013 0.00016 0.00021 0.00024 0.00024 0.00027 -0.00072 -0.00058 -0.00066 -0.00058 -0.00044 -0.00052 -0.00058 -0.00044 -0.00052 0.00007 0.00006 0.00011 -0.00001 -0.00002 0.00002 -0.00005 -0.00006 -0.00002 0.00069 0.00064 0.00065 0.00058 0.00054 0.00055 0.00059 0.00054 0.00055 0.00006 0.00001 0.00004 -0.00001 0.00013 0.00002 0.00016 0.00004 -0.00038 -0.00023 -0.00032 -0.00018 -0.00028 -0.00013 -0.00006 -0.00016 -0.00002 0.00003 0.00009 0.00000 0.00005 0.00007 -0.00010 0.00000 0.00006 0.00005 0.00008 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00009 -0.00008 -0.00002 -0.00001 -0.00009 -0.00004 0.00001 0.00001 0.00003 -0.00002 0.00011 0.00006 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00017 0.00002 -0.00042 -0.00036 0.00002 -0.00006 -0.00007 -0.00011 0.00000 0.00017 0.00012 -0.00019 -0.00011 -0.00003 -0.00010 0.00016 0.00002 0.00002 -0.00007 -0.00003 0.00006 0.00005 -0.00019 0.00007 0.00001 0.00000 0.00006 -0.00003 -0.00003 -0.00007 0.00007 0.00000 0.00001 -0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00006 -0.00010 -0.00009 0.00014 0.00020 -0.00011 -0.00004 -0.00001 0.00003 -0.00009 0.00005 0.00004 0.00023 -0.00002 -0.00023 0.00006 0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00001 0.00008 -0.00009 0.00000 -0.00004 -0.00005 -0.00006 0.00010 -0.00011 0.00000 0.00010 0.00004 -0.00005 0.00002 0.00004 -0.00005 0.00002 0.00000 0.00028 -0.00013 -0.00020 0.00002 -0.00276 -0.00282 -0.00260 -0.00035 -0.00039 0.00230 0.00226 -0.00014 -0.00028 -0.00059 -0.00074 0.00034 0.00038 0.00080 0.00084 -0.00024 -0.00029 -0.00017 0.00011 -0.00104 -0.00077 -0.00099 -0.00065 -0.00038 -0.00060 -0.00019 -0.00003 -0.00103 -0.00087 -0.00048 -0.00064 -0.00058 -0.00040 -0.00057 -0.00050 -0.00035 -0.00051 -0.00044 -0.00018 -0.00018 -0.00019 -0.00033 -0.00033 -0.00034 -0.00026 -0.00026 -0.00027 0.00022 0.00014 0.00016 0.00023 0.00014 0.00016 0.00013 0.00005 0.00006 0.00040 0.00027 0.00055 0.00042 0.00060 0.00047 -0.00110 -0.00103 -0.00105 -0.00103 -0.00096 -0.00098 -0.00099 -0.00092 -0.00095 -0.00023 -0.00029 -0.00022 -0.00027 -0.00034 -0.00027 -0.00027 -0.00034 -0.00026 0.00129 0.00111 0.00128 0.00122 0.00104 0.00120 0.00127 0.00109 0.00126 -0.00002 -0.00018 0.00012 -0.00005 0.00040 0.00010 0.00027 -0.00003 0.00066 0.00096 0.00074 0.00104 0.00071 0.00101 2.40463 2.64767 1.88130 2.36448 2.78959 2.62077 1.92886 2.66710 2.65758 1.93209 2.49800 2.69922 2.76407 1.93352 1.93082 2.64072 1.92116 1.92626 2.95889 2.92598 2.92151 2.10036 2.86826 2.09030 2.10065 2.91384 2.92157 2.09518 2.08874 2.97509 2.09318 2.09528 2.09129 2.08628 2.62227 2.80784 2.87872 2.09484 2.09011 2.09127 2.09833 2.08415 2.09131 2.09031 1.90310 2.09574 2.06349 2.07633 2.08570 2.06069 2.09903 2.09492 2.00220 2.01474 1.99804 2.05885 2.09504 2.04813 1.97133 1.95793 1.84138 1.92899 1.87489 1.88317 2.04254 1.87001 1.89261 1.85269 1.92488 1.87332 1.94823 1.93041 1.90358 1.92230 1.87702 1.88014 1.98459 1.94231 1.90362 1.89849 1.85850 1.87120 1.97823 1.88420 1.86592 1.94108 1.89955 1.89168 2.14894 2.05978 2.07030 2.00890 1.89304 1.92988 1.90654 1.85815 1.86184 1.93065 1.93932 1.94944 1.87245 1.86711 1.90179 1.94000 1.93110 1.93237 1.90597 1.86738 1.88505 1.98387 2.09664 2.20250 2.02030 2.11114 2.15156 2.08898 2.12723 2.06573 2.12912 1.94579 2.20788 0.00787 3.12125 -1.36656 2.75843 0.72639 1.44517 -0.71302 -2.74507 -3.12913 -0.00774 0.34473 -2.81706 3.11543 -0.04531 -0.31700 2.80545 -3.13657 0.02574 0.30233 -2.81854 -3.09681 0.02302 -3.13933 -0.05024 -1.66817 0.47305 2.50888 0.71228 2.85350 -1.39385 2.93620 -0.18488 -0.63819 2.52392 -1.24205 2.96492 0.94797 0.95211 -1.12410 -3.14106 2.99809 0.92187 -1.09508 -3.07089 1.13449 -0.99321 1.00266 -1.07516 3.08033 -1.04771 -3.12552 1.02996 0.88343 3.00422 -1.18959 3.10051 -1.06188 1.02749 -1.13741 0.98339 3.07276 1.60021 -1.64082 -2.59750 0.44466 -0.57361 2.46855 -2.97261 1.15938 -0.90150 1.16371 -0.98750 -3.04837 -0.90100 -3.05220 1.17011 2.98370 -1.17276 0.91002 -1.14800 0.97873 3.06151 0.89633 3.02306 -1.17734 1.02290 -1.11107 -3.11536 -3.08534 1.06387 -0.94041 -1.07389 3.07532 1.07104 3.05859 -0.10473 0.01700 3.13687 0.07117 -3.01671 3.11791 0.03003 2.83224 -0.33912 -1.24885 1.86298 0.75306 -2.41831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.004559 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.776579e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 20 21 44 21 13 19 38 18 19 39 19 20 15 40 41 18 42 43 10 16 17 22 14 23 24 12 13 25 26 15 27 28 29 30 18 20 21 31 32 33 34 35 36 37 1.2725 1.4012 0.9956 1.2512 1.4761 1.3869 1.0207 1.4113 1.4064 1.0224 1.3219 1.4283 1.4626 1.0232 1.0217 1.3974 1.0166 1.0193 1.5658 1.5483 1.546 1.1115 1.5178 1.1061 1.1116 1.5419 1.5461 1.1087 1.1053 1.5744 1.1077 1.1088 1.1067 1.104 1.3877 1.4858 1.5233 1.1085 1.106 1.1066 1.1104 1.1029 1.1067 1.1062 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 21 13 13 19 18 18 19 19 15 15 40 18 18 42 10 10 10 16 16 17 9 9 9 14 14 23 12 12 12 13 13 25 11 11 11 15 15 27 4 4 4 11 11 29 10 10 18 7 7 7 12 12 21 9 9 9 32 32 33 9 9 9 35 35 36 5 5 8 4 4 5 1 1 6 2 2 3 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 44 19 38 38 19 39 39 20 40 41 41 42 43 43 16 17 22 17 22 22 14 23 24 23 24 24 13 25 26 25 26 26 15 27 28 27 28 28 11 29 30 29 30 30 18 20 20 12 21 31 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 8 14 14 5 6 6 6 14 14 3 15 15 109.0296 120.0756 118.2533 118.9857 119.5009 118.0727 120.2694 120.0362 114.7177 115.426 114.4724 117.9745 120.0435 117.3504 112.9548 112.1718 105.5022 110.5216 107.4276 107.8992 117.0251 107.1412 108.4491 106.1472 110.287 107.3333 111.6217 110.6066 109.0687 110.1435 107.5417 107.7242 113.708 111.2885 109.07 108.7775 106.4819 107.2094 113.3479 107.9625 106.9145 111.2075 108.8249 108.3917 123.1273 118.0168 118.6179 115.1064 108.4604 110.5717 109.2234 106.4649 106.6886 110.6148 111.1137 111.6955 107.2861 106.9795 108.9642 111.1522 110.6434 110.7121 109.2092 106.9928 108.0077 113.6698 120.132 126.188 115.7608 120.9591 123.2693 119.6873 121.8839 118.3569 121.9874 111.4885 126.5013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 44 44 19 19 19 38 38 38 13 13 38 38 19 19 39 39 18 18 39 39 20 20 19 19 40 40 40 41 41 41 42 42 43 43 16 16 16 17 17 17 22 22 22 10 10 10 17 17 17 22 22 22 10 10 10 16 16 16 22 22 22 9 9 23 23 24 24 13 13 13 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 10 10 20 20 10 10 18 18 7 7 12 12 31 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 21 21 13 13 13 13 13 13 19 19 19 19 18 18 18 18 19 19 19 19 19 19 20 20 15 15 15 15 15 15 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 3 15 11 29 30 11 29 30 5 6 5 6 8 14 8 14 4 6 4 6 4 5 1 14 12 21 31 12 21 31 5 14 5 14 14 23 24 14 23 24 14 23 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 20 18 20 18 20 15 27 28 15 27 28 15 27 28 4 29 30 4 29 30 4 29 30 7 21 31 7 21 31 7 21 31 5 8 5 8 1 6 1 6 2 3 2 3 2 0.4509 178.818 -78.2904 158.0581 41.6179 82.9601 -40.6914 -157.1316 -179.2657 -0.421 19.62 -161.5353 178.5086 -2.5799 -18.1289 160.7826 -179.7317 1.4533 17.2766 -161.5384 -177.42 1.3355 -179.8606 -2.8851 -95.5192 27.1476 143.8051 40.8482 163.515 -79.8274 168.2428 -10.5908 -36.5067 144.6598 -71.1365 169.9146 54.3476 54.5753 -64.3736 -179.9406 171.7977 52.8488 -62.7181 -175.9384 65.0116 -56.8961 57.467 -61.583 176.5094 -60.0143 -179.0643 59.028 50.6038 172.1213 -68.1674 177.633 -60.8495 58.8618 -65.1762 56.3413 176.0527 91.6622 -94.0273 -148.8575 25.453 -32.9 141.4105 -170.255 66.4862 -51.5917 66.7343 -56.5245 -174.6024 -51.5666 -174.8253 67.0968 170.9661 -67.1773 52.1527 -65.7598 56.0967 175.4267 51.3716 173.2282 -67.4419 58.5338 -63.7236 -178.57 -176.8468 60.8958 -53.9507 -61.6023 176.1402 61.2938 175.2452 -5.99 0.9671 179.7318 4.0549 -172.8507 178.6278 1.7222 162.2374 -19.4856 -71.5959 106.6811 43.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 274.1707999999998 AuxInfo=1/0/N:16,17,11,12,13,10,9,14,15,18,20,21,19,7,8,4,5,6,1,2,3/E:(1,2)/CRV:8.3,10.3,11.3,12.3,13.3,18.2,19.1,21.1/rA:44O1OO1NNN2NNCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s10;s7s12;s9;s9;s5s8s14;s4s5s6;s1s6s14;s2s3s15;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s17;s17;s4;s5;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.981201 0.000000 9.218893 2.240343 0.000000 4.674955 6.422068 4.999469 0.000000 4.054173 8.725046 7.160829 2.393364 0.000000 2.281067 8.076779 7.069099 2.399683 2.409924 0.000000 9.218541 3.381829 2.992098 5.433292 7.721254 7.264977 0.000000 4.871850 11.027700 9.373614 4.769909 2.379514 4.227834 10.025521 0.000000 3.560290 12.338351 11.209447 6.522454 4.687444 4.638150 11.830007 3.724721 0.000000 2.858960 11.813471 10.613967 5.701995 3.826935 3.825711 10.919267 3.034564 1.550228 0.000000 6.392291 4.222028 3.111426 2.460621 4.846298 4.296984 3.103808 7.215829 8.789902 7.986208 0.000000 7.044866 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2.154577 4.875491 2.780033 8.098830 7.219831 4.956527 2.916302 3.847584 3.370284 8.122977 6.004835 6.633374 1.788068 0.000000 6.773637 2.719788 3.820511 4.276833 6.496491 5.133390 3.483991 8.800419 9.930967 8.942452 2.201038 1.107685 2.875110 7.598046 2.197365 10.605974 9.496993 7.586420 5.195767 6.440756 2.760151 10.791671 8.834895 9.556825 2.531689 3.101281 0.000000 5.301425 3.975099 4.379681 4.067484 5.955789 4.073376 2.800550 8.142082 8.659729 7.755474 2.173460 1.108769 2.722572 6.533011 2.167627 9.493729 8.097556 6.810575 4.557330 5.204567 3.459136 9.459844 7.529821 8.488158 3.099142 2.543381 1.784119 0.000000 6.012403 4.987902 5.398929 2.100299 4.444750 3.842301 5.170969 6.786375 8.418133 7.576757 2.202931 2.880069 1.106654 6.084342 4.380314 8.754014 8.084675 5.723407 3.347332 5.260115 4.803511 9.419818 7.798486 8.146181 2.523981 3.087231 2.761889 3.147238 0.000000 4.412431 5.580957 5.650711 2.084724 3.966213 2.523239 4.539026 6.219630 7.107624 6.343973 2.170409 2.722443 1.103994 4.942146 4.155596 7.652849 6.608253 4.956016 2.621536 3.858343 5.050968 8.063889 6.438583 7.073106 3.092101 2.520899 3.142305 2.422572 1.792883 0.000000 7.035932 2.520225 3.229353 5.986206 7.840834 6.062466 2.123107 9.950926 10.554315 9.475179 3.523727 2.167225 4.715824 8.368056 1.108528 11.508408 10.113117 8.665073 6.519486 7.073485 2.125838 11.237632 9.086149 10.089259 3.883730 3.788895 2.440992 2.455330 4.993878 4.759884 0.000000 5.618551 13.397652 12.364702 7.793793 5.812015 6.404039 10.980733 4.378625 2.196945 3.552803 9.643461 10.686099 8.814951 4.291805 11.567212 1.106046 2.775782 4.637714 6.567583 5.329544 12.395040 2.500935 4.339126 3.786356 10.244014 9.038895 11.433931 10.270325 9.556473 8.413550 12.348150 0.000000 4.813805 11.920399 10.953507 6.131432 4.111875 5.020610 9.789162 2.846925 2.203729 2.903165 8.140166 9.279564 7.247232 3.045450 10.244290 1.106642 2.816795 3.053515 4.963632 4.176458 10.979763 3.094702 3.916368 3.195008 8.671445 7.616383 9.970343 8.962729 7.944794 6.957199 11.072043 1.781965 0.000000 5.510322 12.836009 11.588019 7.304034 5.064369 6.056081 10.504467 3.146502 2.213911 2.849647 9.155994 10.353176 8.477860 3.655752 11.134650 1.110387 3.520932 3.750646 6.047808 5.006811 11.782305 2.512922 3.796886 2.581052 9.604021 8.486951 11.135168 10.106613 9.263515 8.278673 12.020872 1.781461 1.804516 0.000000 2.644148 11.083416 10.133719 6.636914 5.448188 4.482767 8.148354 5.326217 2.199334 2.773612 7.616602 8.263385 7.117277 3.298198 8.910904 3.510728 1.102887 4.539756 5.381230 3.219155 10.006608 2.546976 2.575897 3.799422 8.468307 6.882098 9.146806 7.633765 8.041827 6.441158 9.522704 3.805649 3.818766 4.380872 0.000000 4.268866 12.515528 11.650745 7.521427 6.090306 5.666482 9.787712 5.535385 2.195736 3.540611 8.898265 9.630793 8.162719 4.174550 10.437583 2.803113 1.106669 5.100615 6.298692 4.507861 11.506685 2.482988 3.784209 4.361237 9.713940 8.267230 10.424836 9.000396 8.973031 7.494941 11.056699 2.579275 3.188728 3.810015 1.801175 0.000000 3.119754 10.913478 10.149613 5.756534 4.483972 4.014479 8.430434 4.430941 2.196221 2.906638 7.227693 8.022885 6.408771 2.876279 8.941860 2.787841 1.106152 3.716812 4.580846 3.042841 9.965678 3.092846 3.315871 3.891194 8.030591 6.676133 8.771261 7.447270 7.198315 5.772766 9.599081 3.107545 2.607297 3.828399 1.775669 1.790297 0.000000 5.561691 6.287060 5.868731 1.020683 2.546485 3.250085 5.968594 4.751968 7.190628 6.223927 3.020890 4.432348 2.155741 4.729677 5.614648 7.303574 7.272224 3.946186 2.082562 4.456113 5.775145 8.190878 6.663359 6.537854 2.963563 3.297334 4.691504 4.809237 2.402909 2.979041 6.520877 8.217383 6.487494 7.589152 7.433138 8.219820 6.471368 0.000000 5.070814 8.471708 7.671787 2.570322 1.022418 3.295240 7.429186 2.505370 5.441304 4.640284 4.929030 6.368024 4.037149 3.316954 7.448027 5.233251 5.832254 2.096496 2.114912 3.800658 7.749597 6.445405 5.388190 4.787178 5.052652 4.751471 6.834262 6.512317 4.523633 4.399191 8.400775 6.159539 4.392458 5.388773 6.269611 6.712500 5.123571 2.392700 0.000000 5.576774 3.868957 2.359384 5.326519 6.457977 4.884498 1.023164 8.179623 8.870567 7.556067 3.228992 3.114007 4.666236 6.645366 2.106587 9.895136 8.793106 6.999249 5.394501 5.577612 2.488368 9.418151 7.080708 7.962183 3.442493 2.653055 4.035950 3.536964 5.414593 4.887580 2.948923 10.842772 9.631653 10.209733 8.198386 9.839132 8.495579 5.818618 7.166484 0.000000 4.759938 4.491776 3.754008 5.228013 6.423555 4.374943 1.021746 8.215840 8.327437 7.216236 3.243573 2.737734 4.366592 6.326064 2.113420 9.440911 7.969537 6.899042 5.191625 5.013390 3.343407 8.891181 6.681272 7.838934 3.938220 2.704499 3.758426 2.579791 5.162241 4.193027 2.615009 10.284396 9.179034 9.926288 7.283423 8.941912 7.642148 5.960347 7.213186 1.719582 0.000000 5.082729 11.172517 9.899119 5.633522 3.272207 4.852942 9.223440 1.016639 3.204401 2.738775 7.575799 8.927824 6.952421 2.709085 9.724046 2.621913 4.386062 2.078243 4.488482 4.169679 10.170986 3.887380 3.787528 2.292826 7.848381 6.972386 9.652976 8.878898 7.696478 6.998007 10.694336 3.635527 2.370988 2.205921 5.066469 5.086142 4.287007 5.738390 3.488334 8.834737 8.809920 0.000000 5.676597 10.262234 9.017375 4.821472 2.595814 4.741943 8.802170 1.019336 4.748926 3.945453 6.838604 8.311944 6.252543 3.328973 9.131637 4.275858 5.746141 2.101924 3.971331 4.539678 9.356389 5.506071 4.858491 3.526037 6.893088 6.369007 8.933055 8.461195 6.878882 6.560335 10.157109 5.269845 3.766019 3.924976 6.319933 6.551269 5.427475 4.648287 2.462532 8.340998 8.563631 1.739199 0.000000 9.201580 0.995551 2.391616 6.611156 8.557883 7.634226 4.367371 10.652755 12.305880 11.033434 4.416442 3.893659 5.647355 9.784081 3.282992 13.002049 12.187873 9.627583 7.517346 8.830786 1.965722 13.061715 10.849513 11.382901 3.818505 4.983758 3.563691 4.894234 5.544370 6.308552 3.465467 13.965016 12.448333 13.303245 11.798286 13.217415 11.601365 6.620443 8.813000 4.400048 5.277417 11.543355 10.521703 0.000000 0.6600517 0.1106017 0.1040098 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 75201 LenC2= 12204 LenP2D= 37865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.54D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1006.73895831102 -1005.75175058378 0.987207727238 -1006.80151062241 -1.049760038634 -1007.11230001052 -0.310789388105 -1007.27470297882 -0.162402968305 -1007.32239156027 -0.047688581450 -1007.32993589079 -0.007544330514 -1007.33156028598 -0.001624395191 -1007.33165942987 -0.000099143896 -1007.33166563420 -0.000006204320 -1007.33180755537 -0.000141921174 -1007.33180904972 -0.000001494354 -1007.33180874136 0.000000308366 -1007.33180972233 -0.000000980975 -1007.33180982627 -0.000000103938 -1007.33180983050 -0.000000004234 -1007.33180983092 -0.000000000412 -1007.33180983100 -0.000000000087 -1007.33180983101 -0.000000000002 -1007.33180983 19 1.003149238896e+03 -5.672363519294e+03 2.001713865795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46050290e-01 2.32387270e+00 1.70006290e-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 39 40 41 42 43 44 8 8 8 7 7 7 7 7 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 1 1 1 1 1 1 1 -0.030499791 -0.074237592 0.008394503 0.018458625 -0.020729190 -0.013128696 -0.026411177 0.065339496 -0.006527614 -0.012359641 -0.021255474 -0.006218998 -0.005917487 -0.021227746 -0.000230205 0.011461012 0.003331499 -0.000187624 -0.003073945 -0.002238354 -0.001788235 0.000692812 -0.014284531 0.004684753 -0.011071199 -0.002320346 0.002247787 -0.009060835 -0.006892356 0.010855848 -0.002656416 0.004501751 -0.001791132 -0.002922049 -0.006969684 -0.000913654 -0.004015748 0.003151148 0.009115902 -0.002882732 -0.015940254 -0.001045628 0.013952077 -0.008259569 0.002050217 0.001026503 -0.001551845 -0.004718791 0.001581035 -0.009177583 0.002058081 0.014553936 0.025116417 -0.004799672 -0.003750929 0.019815000 0.006085180 0.036104277 0.073616241 -0.005597339 0.020380686 -0.053897163 0.011017300 0.005445333 0.001951759 -0.000756533 0.002992283 0.004559515 -0.004310538 -0.002525813 0.003386520 0.000509669 -0.001742994 -0.003271069 0.000687977 -0.001966177 -0.001722209 0.000474356 0.000243908 0.001439854 -0.000629442 0.001029165 0.001114871 0.001064352 0.000035862 0.002133319 0.001328147 0.000449117 0.007433019 -0.006229638 -0.008211387 0.014839329 -0.001971057 -0.003740808 -0.001231763 -0.005030423 0.005467657 0.002051014 -0.000666208 -0.005665294 0.007068225 0.005508074 -0.000753152 -0.001366249 0.000946273 -0.005601054 -0.000310811 -0.006967338 0.005501792 0.003698755 -0.002464849 0.001210560 0.004536666 0.000931379 0.001539379 0.002983486 -0.000609546 -0.002138198 0.011565477 -0.002604433 0.003534831 -0.007909068 0.010152399 -0.002401156 -0.001331884 -0.004652583 0.006745203 0.009830149 0.004213258 -0.003038072 0.002661230 0.001514721 0.074237592 0.014594697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.35708501865 -1007.35711542421 -0.000030405558 -1007.35711474273 0.000000681480 -1007.35711567557 -0.000000932840 -1007.35711570395 -0.000000028379 -1007.35711572139 -0.000000017446 -1007.35711572239 -0.000000000995 -1007.35711572255 -0.000000000158 -1007.35711572256 -0.000000000010 -1007.35711572258 -0.000000000025 -1007.35711572 10 1.002551981540e+03 -5.738644833556e+03 2.035463062213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.814689 -18.771162 -18.700999 -14.061739 -14.034742 -14.030287 -13.973491 -13.963260 -10.038285 -10.018919 -9.999359 -9.971454 -9.946383 -9.935982 -9.901029 -9.899935 -9.895234 -9.891525 -9.887601 -9.881901 -9.858526 -1.020647 -0.944685 -0.940494 -0.903282 -0.879318 -0.831430 -0.804520 -0.801461 -0.729542 -0.714631 -0.692010 -0.665681 -0.630915 -0.606829 -0.599098 -0.584785 -0.577271 -0.551319 -0.532598 -0.524107 -0.517776 -0.490863 -0.474364 -0.465893 -0.457885 -0.441511 -0.430123 -0.424902 -0.414659 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15.957036 15.958436 15.957505 15.956987 15.958931 15.958874 15.957617 15.954526 15.960486 15.957177 15.957257 15.957073 15.956894 2.508372 1.859989 2.849264 2.500569 1.894898 1.977807 1.757986 2.127090 1.482293 1.481036 1.603961 1.630364 1.617618 1.492069 1.450914 1.771634 1.594318 1.602236 1.458831 1.582311 1.399471 1.482623 1.559600 1.306432 1.632555 1.524806 1.390553 1.935994 1.258630 1.284843 1.413469 1.203727 1.573620 1.174986 1.484631 1.323199 1.338901 1.286012 1.322730 1.736048 1.258611 1.588553 1.814708 1.639621 1.348460 1.378112 1.239035 1.206014 2.297991 1.309428 1.297253 1.228900 1.775245 2.383401 1.956869 1.902725 1.790681 2.227875 1.725750 2.310827 2.046773 1.849832 1.318625 1.550599 1.326264 1.567242 1.439907 1.310620 1.681094 1.495967 1.262972 1.348804 1.154563 1.413185 1.105772 1.212740 1.893486 1.221495 1.441872 1.405388 1.309211 1.293561 1.397842 1.524971 1.598973 1.399994 1.236347 1.346544 1.387334 1.559397 1.712965 1.490480 1.372790 1.537262 1.422751 1.508679 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3.582191 3.744237 3.585896 3.568161 4.826105 5.162023 5.230976 57.404656 57.404696 57.402558 57.409525 57.413489 57.399445 57.403771 57.387198 57.396757 57.399563 57.376572 57.374279 57.393581 80.072037 80.073026 80.072700 80.073148 80.071670 105.853715 105.841413 105.841534 1.002551981540D+03 PT12174.200S 2018-04-25T19:27:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N N N N 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 H H H H H H H -0.204998 -0.408972 -0.216093 -0.369200 -0.457400 -0.041578 -0.553535 -0.641892 -0.005383 -0.593379 -0.410519 -0.412658 -0.344646 0.140391 -0.237083 -0.735548 -0.732288 0.213966 0.150226 -0.033992 0.176666 0.197844 0.257728 0.181509 0.239112 0.200284 0.212685 0.228003 0.223152 0.245211 0.266785 0.224143 0.240062 0.190237 0.267681 0.208144 0.209697 0.278188 0.300968 0.282463 0.273280 0.319729 0.297936 0.373076 0.00000 -14.03029 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251 252 253 254 255 256 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 -18.81469 -18.77116 -18.70100 -14.06174 -14.03474 -14.03029 -13.97349 -13.96326 -10.03829 -10.01892 -9.99936 -9.97145 -9.94638 -9.93598 -9.90103 -9.89993 -9.89523 -9.89152 -9.88760 -9.88190 -9.85853 -1.02065 -0.94468 -0.94049 -0.90328 -0.87932 -0.83143 -0.80452 -0.80146 -0.72954 -0.71463 -0.69201 -0.66568 -0.63092 -0.60683 -0.59910 -0.58479 -0.57727 -0.55132 -0.53260 -0.52411 -0.51778 -0.49086 -0.47436 -0.46589 -0.45789 -0.44151 -0.43012 -0.42490 -0.41466 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85918 0.97017 0.86785 1.28208 1.05215 1.04144 0.44129 0.27165 0.34580 1.13237 0.85936 0.95477 0.88807 1.07537 1.15750 1.21083 0.30362 0.37840 0.45467 1.13254 0.85915 0.97670 0.85268 1.21183 1.10413 1.05922 0.43534 0.29140 0.31823 1.15911 0.83122 0.81791 0.71576 0.97993 0.98727 1.15278 0.16381 0.15363 0.40676 1.15908 0.83119 0.82104 0.73288 1.00927 1.05436 1.07407 0.17312 0.29713 0.30590 1.15966 0.83039 0.87775 0.72147 1.04698 0.99490 0.91887 0.20270 0.12642 0.16513 1.15920 0.83129 0.82254 0.76500 1.03059 1.03389 1.04227 0.30620 0.27475 0.35288 1.15906 0.83133 0.81404 0.76257 0.98421 0.95389 1.21272 0.22522 0.18082 0.55757 1.17439 0.81418 0.72831 0.54106 0.85991 0.85402 0.87494 0.08816 0.01302 0.07201 1.17427 0.81417 0.71887 0.69316 0.86095 0.91483 0.89410 0.08225 0.22061 0.18812 1.17427 0.81423 0.72379 0.61641 0.89409 0.88376 0.88998 0.11528 0.12470 0.11987 1.17433 0.81419 0.72518 0.64010 0.89486 0.89438 0.85902 0.14857 0.15248 0.11068 1.17434 0.81421 0.73303 0.64977 0.83332 0.87832 0.91500 0.08498 0.17297 0.14414 1.17427 0.81407 0.74035 0.39946 0.89234 0.87299 0.85550 0.01391 -0.01889 0.12018 1.17435 0.81410 0.73241 0.59244 0.86453 0.89363 0.83873 0.07619 0.14763 0.02343 1.17428 0.81431 0.72489 0.69643 0.90999 0.88986 0.89788 0.23277 0.19582 0.18998 1.17425 0.81432 0.72462 0.69780 0.91703 0.87387 0.91446 0.18382 0.16025 0.23488 1.17441 0.81404 0.76606 0.26447 0.79061 0.89737 0.85008 0.00199 0.06347 0.11613 1.17439 0.81443 0.78126 0.17581 0.83743 0.86217 0.84578 0.04751 0.17071 0.12412 1.17452 0.81398 0.78615 0.30528 0.85136 0.85670 0.78517 0.19450 0.13242 0.14907 1.17471 0.81388 0.81283 0.25185 0.78424 0.87779 0.74971 0.11996 0.12988 0.13286 0.51734 0.28450 0.50748 0.23727 0.51361 0.30176 0.51473 0.28442 0.50797 0.24075 0.51180 0.26858 0.51215 0.26270 0.51544 0.26889 0.50826 0.24299 0.51262 0.22871 0.51044 0.26613 0.51100 0.25986 0.51368 0.30398 0.50779 0.23655 0.51211 0.29347 0.51022 0.28200 0.49892 0.21780 0.49247 0.20770 0.49239 0.19908 0.49825 0.21263 0.48946 0.16808 0.49401 0.20224 0.47351 0.14964 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 43 44 O O O N N N N N 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 H H H H H H H -0.264128 -0.414974 -0.241234 -0.368169 -0.458028 -0.044264 -0.618617 -0.681427 -0.020010 -0.561327 -0.356373 -0.413776 -0.400083 0.135812 -0.157449 -0.726209 -0.695320 0.261382 0.166389 -0.049147 0.152288 0.198155 0.255258 0.184629 0.200852 0.251288 0.219623 0.225149 0.215674 0.248756 0.258670 0.223429 0.229139 0.182342 0.255665 0.194414 0.207786 0.283281 0.299829 0.308531 0.289127 0.342466 0.303752 0.376849 0.00000 -3.46207307e-01 3.07216821e+00 -2.19188913e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8800 7.8087 -5.5712 9.6327 -113.1173 -115.4629 -131.0225 -9.5449 -12.3228 -5.4091 6.7503 4.4046 -11.1549 -9.5449 -12.3228 -5.4091 -2.2530 34.5933 -30.4855 -24.6233 64.8718 -44.3977 -31.2391 5.3922 -37.5340 -8.0421 -10148.5850 -1039.4237 -1123.0762 498.9584 -598.0035 45.4235 127.9563 -512.2959 178.9554 -1939.6084 -2255.8713 -385.9771 65.7164 -157.7273 87.4273 0 -1007.3571157 3.816E-9 2.729E-5 5.0186765,3.274733,-8.2934095,-7.0963664,-9.1617065,-4.0215258 C01 [X(C13H23N5O3)] -0.3462073 3.0721682 -2.1918891 @ -0.000012703 0.000036901 -0.000042610 -0.000060307 0.000014589 0.000056819 -0.000000181 0.000026450 0.000023032 -0.000076635 -0.000043912 0.000015815 0.000032315 -0.000047644 -0.000024581 0.000020013 -0.000068130 -0.000007816 -0.000023438 -0.000041176 0.000030063 0.000017677 0.000014511 -0.000022170 0.000033610 -0.000029075 0.000021370 0.000022449 0.000018126 -0.000005444 -0.000036816 0.000044292 -0.000022138 0.000018768 -0.000042347 -0.000005735 0.000076081 0.000012831 0.000045813 -0.000017357 -0.000012657 -0.000023444 0.000028555 0.000040027 -0.000042341 -0.000012853 0.000005568 -0.000008669 -0.000002293 0.000027007 0.000004969 -0.000034321 0.000043564 0.000016518 -0.000018317 0.000109329 -0.000048138 0.000028288 -0.000020885 0.000091082 0.000062276 -0.000023373 -0.000058448 -0.000009343 0.000002878 -0.000002687 -0.000001848 0.000012510 0.000002801 -0.000014294 -0.000005264 -0.000011541 -0.000001953 -0.000012777 -0.000002415 0.000012155 -0.000005679 0.000001097 -0.000008958 -0.000002728 0.000015973 -0.000008995 -0.000000364 0.000012543 -0.000010284 -0.000006014 -0.000014161 -0.000020476 -0.000017556 -0.000021910 0.000006367 0.000009528 0.000008545 0.000002990 0.000005944 -0.000002346 -0.000002269 0.000001585 -0.000005404 -0.000005205 -0.000002562 -0.000003671 -0.000007657 -0.000002450 0.000002879 0.000003616 -0.000008005 0.000002823 -0.000005705 -0.000008490 0.000004478 0.000017540 -0.000004978 0.000019308 0.000002630 -0.000006109 0.000001138 0.000001488 0.000027652 0.000003871 -0.000012977 -0.000004389 0.000009632 0.000017022 -0.000016045 -0.000005016 -0.000004334 -0.000010809 -0.000000293 0.000005678 -0.000009874 -0.000009590 274.1707999999998 AuxInfo=1/0/N:16,17,11,12,13,10,9,14,15,18,20,21,19,7,8,4,5,6,1,2,3/E:(1,2)/CRV:8.3,10.3,11.3,12.3,13.3,18.2,19.1,21.1/rA:44O1OO1NNN2NNCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s10;s7s12;s9;s9;s5s8s14;s4s5s6;s1s6s14;s2s3s15;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s17;s17;s4;s5;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000281600 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H23N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1707999999998 0 1 AuxInfo=1/0/N:16,17,11,12,13,10,9,14,15,18,20,21,19,7,8,4,5,6,1,2,3/E:(1,2)/CRV:8.3,10.3,11.3,12.3,13.3,18.2,19.1,21.1/rA:44O1OO1NNN2NNCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s10;s7s12;s9;s9;s5s8s14;s4s5s6;s1s6s14;s2s3s15;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s17;s17;s4;s5;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5747.inp" -scrdir="/scratch/" chk=000281600-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 000281600 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 16 16 16 14 14 14 14 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 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 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| 0.000354 0.000068 0.065788 0.025900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.611657e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.2726574751 256 596 256 80 80 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 44 44 44 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 0 0 274.1707999999998 AuxInfo=1/0/N:16,17,11,12,13,10,9,14,15,18,20,21,19,7,8,4,5,6,1,2,3/E:(1,2)/CRV:8.3,10.3,11.3,12.3,13.3,18.2,19.1,21.1/rA:44O1OO1NNN2NNCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s10;s7s12;s9;s9;s5s8s14;s4s5s6;s1s6s14;s2s3s15;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s17;s17;s4;s5;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.507135 0.000000 7.493084 2.320825 0.000000 4.693251 6.139891 5.732391 0.000000 4.081215 8.149887 7.228765 2.365725 0.000000 2.336621 7.010059 6.213938 2.357280 2.401009 0.000000 5.562302 3.649453 2.786104 5.373182 6.716041 4.900963 0.000000 4.885581 10.303105 9.097409 4.713382 2.351202 4.216794 8.566280 0.000000 3.643649 11.722325 10.551455 6.632497 4.776885 4.828572 9.036896 3.762729 0.000000 2.883852 10.506344 9.177414 5.698504 3.841535 3.872436 7.833641 3.048173 1.565765 0.000000 5.156674 3.801546 3.526760 2.525528 4.489050 3.290853 3.117552 6.723718 8.089214 6.973062 0.000000 5.807972 3.035429 3.441161 3.874837 5.892053 4.316334 2.563624 8.122400 9.068700 8.031848 1.541890 0.000000 4.969732 5.040842 5.035480 1.476142 3.737315 2.810304 4.481329 6.080013 7.519254 6.606171 1.546074 2.554326 0.000000 2.413330 9.257761 8.084456 4.185308 2.425636 2.502730 6.882100 2.483585 2.629664 1.517825 5.612192 6.750379 5.138979 0.000000 6.344371 2.418167 2.480638 5.112611 6.884731 5.228140 1.462639 8.965392 9.768593 8.615390 2.609265 1.574396 3.969970 7.481560 0.000000 4.876275 12.467401 11.362247 6.903679 4.834082 5.524599 10.087601 3.351088 1.548330 2.596139 8.732854 9.837475 7.974407 3.284792 10.681983 0.000000 3.246107 11.507833 10.580073 6.564200 5.130234 4.633998 8.783210 4.728324 1.546015 2.582412 7.888656 8.671657 7.223107 3.113366 9.448001 2.542793 0.000000 3.640042 9.196271 8.068278 3.667372 1.411333 2.829346 7.304681 1.397406 3.509407 2.555678 5.531531 6.860089 4.913195 1.387657 7.712699 3.591661 4.140724 0.000000 3.530056 7.009047 6.262535 1.386851 1.406383 1.321854 5.515760 3.656513 5.280085 4.313146 3.242490 4.556272 2.480769 2.801117 5.611840 5.641665 5.298425 2.434056 0.000000 1.272508 8.207868 7.191534 3.666789 2.809107 1.428340 5.663222 3.803560 3.534316 2.574879 4.608440 5.545342 4.237445 1.485789 6.263910 4.454681 3.423409 2.471476 2.382767 0.000000 7.385943 1.401171 1.251213 5.527339 7.306187 6.055413 2.422983 9.352709 10.621519 9.352484 3.087393 2.525573 4.550144 8.185874 1.523320 11.444221 10.473378 8.223377 6.177617 7.140356 0.000000 4.251488 12.482057 11.198759 7.630909 5.762549 5.728833 9.617782 4.577896 1.111459 2.148774 8.943216 9.880974 8.483081 3.515268 10.464383 2.159511 2.163733 4.442439 6.258686 4.358905 11.322862 0.000000 2.440345 10.291195 8.892943 6.045541 4.485398 3.971312 7.346970 4.028569 2.167046 1.106144 6.933037 7.852910 6.761504 2.112154 8.271325 3.513626 2.825724 3.356943 4.679468 2.588441 9.072357 2.384956 0.000000 3.847077 10.937298 9.452616 6.159418 4.099660 4.581448 8.362168 2.778606 2.188370 1.111625 7.486423 8.649050 7.192147 2.170143 9.167353 2.783803 3.526488 2.736254 4.811267 3.422238 9.759924 2.475527 1.786602 0.000000 6.002769 3.422888 3.033905 2.841931 4.760752 4.049236 3.553170 6.941001 8.732722 7.530096 1.108731 2.193184 2.190951 6.160476 2.924567 9.285609 8.681414 5.887101 3.722158 5.342657 2.816643 9.584049 7.546734 7.909549 0.000000 4.324935 4.389795 3.557049 2.690093 4.126286 2.702009 2.722977 6.190363 7.339819 6.138836 1.105319 2.170883 2.154577 4.875491 2.780033 8.098830 7.219832 4.956527 2.916302 3.847585 3.370284 8.122977 6.004835 6.633374 1.788068 0.000000 6.773638 2.719788 3.820511 4.276833 6.496492 5.133391 3.483991 8.800419 9.930967 8.942453 2.201038 1.107685 2.875110 7.598047 2.197365 10.605975 9.496994 7.586420 5.195767 6.440756 2.760151 10.791671 8.834895 9.556826 2.531690 3.101281 0.000000 5.301425 3.975099 4.379681 4.067484 5.955789 4.073377 2.800550 8.142083 8.659729 7.755474 2.173460 1.108769 2.722572 6.533011 2.167627 9.493730 8.097556 6.810575 4.557330 5.204567 3.459136 9.459844 7.529821 8.488159 3.099142 2.543381 1.784119 0.000000 6.012403 4.987902 5.398929 2.100298 4.444750 3.842301 5.170968 6.786375 8.418132 7.576757 2.202930 2.880069 1.106654 6.084341 4.380314 8.754014 8.084675 5.723407 3.347331 5.260115 4.803511 9.419818 7.798486 8.146181 2.523981 3.087231 2.761890 3.147238 0.000000 4.412431 5.580957 5.650711 2.084724 3.966213 2.523240 4.539026 6.219630 7.107624 6.343973 2.170408 2.722443 1.103994 4.942147 4.155596 7.652850 6.608254 4.956016 2.621535 3.858343 5.050968 8.063889 6.438584 7.073107 3.092100 2.520899 3.142305 2.422572 1.792883 0.000000 7.035932 2.520225 3.229352 5.986206 7.840835 6.062467 2.123107 9.950926 10.554316 9.475179 3.523727 2.167226 4.715824 8.368057 1.108528 11.508409 10.113117 8.665074 6.519486 7.073485 2.125838 11.237632 9.086149 10.089259 3.883730 3.788895 2.440992 2.455331 4.993878 4.759885 0.000000 5.618551 13.397652 12.364703 7.793794 5.812016 6.404039 10.980733 4.378626 2.196945 3.552803 9.643462 10.686099 8.814952 4.291806 11.567212 1.106047 2.775782 4.637715 6.567584 5.329544 12.395040 2.500935 4.339127 3.786357 10.244014 9.038896 11.433931 10.270326 9.556473 8.413551 12.348151 0.000000 4.813805 11.920400 10.953508 6.131433 4.111876 5.020610 9.789162 2.846925 2.203728 2.903165 8.140167 9.279564 7.247233 3.045450 10.244290 1.106642 2.816795 3.053515 4.963633 4.176458 10.979764 3.094701 3.916368 3.195007 8.671445 7.616384 9.970344 8.962730 7.944794 6.957200 11.072044 1.781965 0.000000 5.510322 12.836010 11.588019 7.304035 5.064370 6.056081 10.504467 3.146502 2.213911 2.849647 9.155994 10.353177 8.477860 3.655752 11.134650 1.110387 3.520931 3.750647 6.047809 5.006811 11.782306 2.512921 3.796886 2.581052 9.604022 8.486952 11.135169 10.106613 9.263515 8.278674 12.020873 1.781461 1.804516 0.000000 2.644148 11.083417 10.133720 6.636915 5.448189 4.482767 8.148354 5.326218 2.199334 2.773612 7.616603 8.263385 7.117278 3.298199 8.910904 3.510729 1.102888 4.539757 5.381230 3.219155 10.006608 2.546976 2.575898 3.799423 8.468307 6.882098 9.146806 7.633765 8.041827 6.441159 9.522705 3.805649 3.818767 4.380873 0.000000 4.268866 12.515528 11.650745 7.521428 6.090306 5.666482 9.787712 5.535385 2.195735 3.540611 8.898265 9.630793 8.162719 4.174550 10.437583 2.803113 1.106669 5.100615 6.298693 4.507860 11.506685 2.482987 3.784209 4.361237 9.713940 8.267230 10.424837 9.000396 8.973031 7.494941 11.056699 2.579275 3.188727 3.810015 1.801175 0.000000 3.119753 10.913478 10.149613 5.756534 4.483972 4.014479 8.430434 4.430941 2.196221 2.906638 7.227693 8.022884 6.408771 2.876278 8.941859 2.787841 1.106153 3.716812 4.580845 3.042840 9.965678 3.092846 3.315871 3.891194 8.030590 6.676133 8.771261 7.447269 7.198314 5.772766 9.599081 3.107545 2.607297 3.828399 1.775670 1.790298 0.000000 5.561691 6.287060 5.868731 1.020683 2.546484 3.250086 5.968594 4.751969 7.190628 6.223927 3.020890 4.432348 2.155741 4.729677 5.614648 7.303575 7.272225 3.946186 2.082562 4.456113 5.775145 8.190878 6.663359 6.537854 2.963563 3.297335 4.691505 4.809237 2.402909 2.979041 6.520877 8.217383 6.487494 7.589153 7.433138 8.219820 6.471368 0.000000 5.070814 8.471708 7.671788 2.570322 1.022417 3.295240 7.429187 2.505370 5.441304 4.640284 4.929031 6.368025 4.037149 3.316953 7.448027 5.233251 5.832254 2.096496 2.114913 3.800658 7.749598 6.445404 5.388190 4.787178 5.052653 4.751472 6.834263 6.512317 4.523633 4.399192 8.400776 6.159539 4.392458 5.388773 6.269611 6.712500 5.123571 2.392701 0.000000 5.576774 3.868957 2.359384 5.326518 6.457976 4.884498 1.023164 8.179622 8.870567 7.556066 3.228992 3.114007 4.666235 6.645366 2.106587 9.895136 8.793106 6.999248 5.394500 5.577612 2.488368 9.418150 7.080707 7.962183 3.442492 2.653054 4.035950 3.536964 5.414592 4.887580 2.948923 10.842772 9.631653 10.209733 8.198386 9.839131 8.495578 5.818618 7.166484 0.000000 4.759938 4.491776 3.754008 5.228013 6.423555 4.374943 1.021746 8.215840 8.327437 7.216235 3.243573 2.737735 4.366592 6.326064 2.113419 9.440912 7.969537 6.899042 5.191625 5.013390 3.343408 8.891180 6.681271 7.838934 3.938220 2.704498 3.758426 2.579791 5.162240 4.193027 2.615010 10.284396 9.179034 9.926287 7.283422 8.941912 7.642148 5.960347 7.213185 1.719582 0.000000 5.082730 11.172517 9.899119 5.633523 3.272207 4.852941 9.223440 1.016638 3.204402 2.738775 7.575800 8.927824 6.952421 2.709085 9.724045 2.621914 4.386062 2.078244 4.488483 4.169679 10.170987 3.887380 3.787528 2.292826 7.848381 6.972386 9.652976 8.878899 7.696478 6.998007 10.694336 3.635528 2.370989 2.205921 5.066469 5.086143 4.287007 5.738390 3.488334 8.834736 8.809920 0.000000 5.676597 10.262234 9.017376 4.821473 2.595814 4.741943 8.802170 1.019336 4.748927 3.945453 6.838605 8.311945 6.252544 3.328973 9.131637 4.275858 5.746141 2.101924 3.971332 4.539679 9.356389 5.506071 4.858492 3.526036 6.893088 6.369008 8.933056 8.461196 6.878882 6.560335 10.157109 5.269846 3.766020 3.924977 6.319934 6.551269 5.427475 4.648288 2.462532 8.340997 8.563631 1.739199 0.000000 9.201580 0.995552 2.391616 6.611156 8.557883 7.634227 4.367371 10.652755 12.305880 11.033434 4.416442 3.893660 5.647355 9.784081 3.282993 13.002050 12.187874 9.627583 7.517346 8.830787 1.965722 13.061715 10.849514 11.382901 3.818505 4.983758 3.563691 4.894235 5.544370 6.308552 3.465467 13.965017 12.448334 13.303246 11.798287 13.217416 11.601365 6.620443 8.813001 4.400048 5.277418 11.543355 10.521703 0.000000 C13H23N5O3 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 0 0 274.1707999999998 AuxInfo=1/0/N:16,17,11,12,13,10,9,14,15,18,20,21,19,7,8,4,5,6,1,2,3/E:(1,2)/CRV:8.3,10.3,11.3,12.3,13.3,18.2,19.1,21.1/rA:44O1OO1NNN2NNCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s10;s7s12;s9;s9;s5s8s14;s4s5s6;s1s6s14;s2s3s15;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s17;s17;s4;s5;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6600517 0.1106017 0.1040098 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= 75201 LenC2= 12204 LenP2D= 37865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.54D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1006.75353555948 -1005.65882786523 1.094707694253 -1006.76389933238 -1.105071467154 -1007.29854883442 -0.534649502043 -1007.27676518667 0.021783647757 -1007.33643240793 -0.059667221263 -1007.35543242956 -0.019000021633 -1007.35680002706 -0.001367597503 -1007.35685718658 -0.000057159512 -1007.35688092078 -0.000023734199 -1007.35688590410 -0.000004983326 -1007.35702208278 -0.000136178682 -1007.35702158953 0.000000493251 -1007.35702241375 -0.000000824222 -1007.35702258603 -0.000000172276 -1007.35702263855 -0.000000052520 -1007.35702264115 -0.000000002602 -1007.35702264120 -0.000000000053 -1007.35702264128 -0.000000000074 -1007.35702264131 -0.000000000033 -1007.35702264 20 1.002552357998e+03 -5.738645257016e+03 2.035463218902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589978. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.41D+02 1.27D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.59D+02 2.40D+00. 132 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 9.28D-01 9.37D-02. 132 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.42D-04 1.34D-03. 74 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 3.32D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.47D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 7.36D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.585 15.964 192.300 -19.467 6.559 146.542 315.062 24.209 432.935 -49.291 23.874 262.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3784.700S 2018-04-25T19:44:14.000+02:00 -18.81469 -18.77115 -18.70099 -14.06174 -14.03473 -14.03030 -13.97350 -13.96327 -10.03828 -10.01893 -9.99935 -9.97145 -9.94637 -9.93597 -9.90102 -9.89992 -9.89523 -9.89152 -9.88760 -9.88189 -9.85853 -1.02064 -0.94469 -0.94049 -0.90328 -0.87932 -0.83143 -0.80452 -0.80146 -0.72954 -0.71462 -0.69201 -0.66568 -0.63091 -0.60683 -0.59909 -0.58479 -0.57727 -0.55132 -0.53260 -0.52410 -0.51778 -0.49086 -0.47437 -0.46589 -0.45789 -0.44151 -0.43012 -0.42490 -0.41466 -0.41048 -0.40489 -0.39918 -0.38933 -0.37667 -0.37269 -0.36703 -0.36521 -0.34733 -0.34387 -0.33869 -0.32734 -0.32476 -0.32271 -0.31464 -0.30719 -0.30346 -0.30056 -0.29227 -0.27861 -0.27649 -0.27485 -0.26816 -0.23952 -0.23694 -0.20924 -0.20010 -0.18019 -0.17055 -0.16921 -0.05348 -0.03870 -0.02431 0.02079 0.03315 0.03881 0.06281 0.06955 0.07697 0.09143 0.10014 0.10895 0.11003 0.11543 0.12374 0.12488 0.12791 0.13706 0.14314 0.14395 0.14465 0.15355 0.15430 0.16027 0.16393 0.17743 0.17967 0.18437 0.18724 0.19071 0.19456 0.19607 0.20467 0.20885 0.21074 0.21793 0.21979 0.22396 0.23004 0.23683 0.24414 0.24907 0.25663 0.26117 0.26771 0.26978 0.28324 0.28937 0.29162 0.30749 0.31097 0.31178 0.32625 0.32814 0.33790 0.34301 0.34991 0.35531 0.36374 0.36806 0.37432 0.38308 0.38925 0.39054 0.39295 0.39787 0.40935 0.41492 0.41860 0.42143 0.43195 0.44203 0.45208 0.45664 0.46549 0.47675 0.48439 0.48824 0.48949 0.49756 0.50670 0.52756 0.54426 0.54502 0.55187 0.56347 0.58251 0.59012 0.59459 0.60493 0.61202 0.62854 0.63023 0.64763 0.66361 0.66776 0.69266 0.71280 0.72997 0.73684 0.73951 0.76368 0.76801 0.79517 0.80808 0.81346 0.82698 0.83305 0.84049 0.84333 0.87325 0.88203 0.88772 0.90008 0.91017 0.92804 0.94519 0.95047 0.96887 0.98385 0.99646 0.99887 1.01556 1.01803 1.03803 1.03922 1.04870 1.05716 1.07758 1.08702 1.09269 1.10284 1.10996 1.11909 1.14344 1.15535 1.15772 1.17455 1.18322 1.20962 1.21678 1.26736 1.27257 1.31272 1.34037 1.35958 1.41910 1.43205 1.44889 1.47040 1.49705 1.55115 1.61888 1.71273 1.79868 22.35232 22.39838 22.43590 22.52825 22.53774 22.56790 22.59483 22.64400 22.65009 22.65884 22.67261 22.68675 22.72973 31.43088 31.49672 31.49837 31.52301 31.56593 41.45596 41.53350 41.62170 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 43 44 O O O N N N N N 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 H H H H H H H -0.264025 -0.414953 -0.241238 -0.368075 -0.458083 -0.044193 -0.618649 -0.681404 -0.020140 -0.561423 -0.356486 -0.413383 -0.400096 0.135880 -0.157563 -0.725925 -0.695295 0.261411 0.166350 -0.049349 0.152280 0.198169 0.255296 0.184627 0.200858 0.251282 0.219537 0.225056 0.215649 0.248766 0.258707 0.223383 0.229070 0.182268 0.255682 0.194392 0.207778 0.283262 0.299827 0.308531 0.289139 0.342461 0.303765 0.376854 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 O O O N N N N N C C C C C C C C C C C C C -0.264025 -0.038099 -0.241238 -0.084813 -0.158256 -0.044193 -0.020978 -0.035178 0.178029 -0.121500 0.095654 0.031210 0.064319 0.135880 0.101144 -0.091203 -0.037442 0.261411 0.166350 -0.049349 0.152280 0.00000 -6.52387263e-01 3.73170708e+00 1.07975913e-01 2.31585313e+02 1.59639311e+01 1.92300274e+02 -1.94671498e+01 6.55864141e+00 1.46541972e+02 -13.1596 -6.5050 0.0004 0.0006 0.0009 2.5321 11.9521 19.6882 27.3113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5875 18.6198 27.1817 43.6809 50.4826 52.4793 67.7811 104.1580 114.2665 141.4856 154.9143 175.9705 187.8891 209.3388 215.6161 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