Gaussian 09 GINC-KIMIK2070 CBGUSER 000013467 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.15519999999992 0 1 AuxInfo=1/0/N:11,12,13,14,9,7,8,15,10,16,5,6,3,4,2,1/E:(1,2,3,4)(6,7)(11,12)(13,14)/CRV:10.3,15.2/rA:42NN2NNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s5;s6;s6;s2s10;s2s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20434.inp" -scrdir="/scratch/" chk=000013467.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 000013467 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 14 14 14 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 5 6 10 15 16 16 39 40 16 41 42 7 11 12 8 13 14 9 17 18 9 19 20 21 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.5038 1.499 1.4917 1.4718 1.3014 1.4489 1.0213 1.0157 1.4246 1.0096 1.0078 1.5541 1.5492 1.5454 1.5601 1.5474 1.5485 1.527 1.1042 1.1086 1.5326 1.1048 1.1067 1.1088 1.1052 1.5493 1.1136 1.1109 1.0931 1.0931 1.0974 1.0924 1.0962 1.095 1.0963 1.0934 1.096 1.093 1.0962 1.0936 1.113 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 5 5 6 15 16 16 39 16 16 41 1 1 1 7 7 11 1 1 1 8 8 13 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 15 15 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 2 10 10 37 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 6 10 10 16 39 40 40 41 42 42 7 11 12 11 12 12 8 13 14 13 14 14 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 10 37 38 37 38 38 3 4 4 117.0906 114.1639 115.4272 122.7373 112.0 112.8301 108.8535 117.6404 117.0689 113.5733 110.4641 113.5805 106.7412 107.7806 109.5428 108.678 108.8912 109.7102 112.6524 107.4918 110.0122 107.9512 111.2869 109.6271 109.9831 110.5744 109.418 105.8061 114.1678 108.8667 109.3322 110.071 108.3277 105.7347 111.0747 109.4331 110.3396 109.5374 110.0972 106.2373 107.7054 112.2055 112.6138 108.9589 109.9029 105.4109 111.8922 111.1149 111.3585 107.9041 107.1982 107.1434 111.5067 110.5679 111.7375 108.1744 107.6448 107.0171 111.0615 111.0317 111.9655 108.0797 107.1873 107.3136 111.5021 111.2303 111.382 107.4121 107.4196 107.6863 106.8226 112.6457 111.3233 109.6882 109.8797 106.4935 118.9356 127.7482 113.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 16 16 16 15 15 39 39 40 40 41 41 42 42 1 1 1 11 11 11 12 12 12 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 11 11 11 1 1 1 13 13 13 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 13 13 13 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 7 11 12 7 11 12 8 13 14 8 13 14 15 23 24 15 23 24 10 37 38 3 4 2 4 2 4 2 3 2 3 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 19 20 9 19 20 9 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 2 37 38 2 37 38 2 37 38 26.7502 -94.483 145.7689 166.0463 44.8131 -74.9349 -60.0033 -177.3935 62.3238 161.2072 43.8169 -76.4658 113.4933 -6.4194 -125.168 -106.5132 133.574 14.8255 168.8399 48.3422 -71.2013 -171.9727 1.6581 14.992 -159.5379 -108.2544 77.2158 178.3287 -7.7278 37.5598 -148.4967 34.5734 157.2137 -86.8487 159.1895 -78.1701 37.7674 -82.7304 39.91 155.8475 58.7265 179.4129 -61.2271 -63.9971 56.6892 176.0492 177.3676 -61.946 57.414 -176.3555 -55.962 63.1239 -56.7395 63.654 -177.2601 60.78 -178.8264 -59.7405 29.1466 152.5725 -92.366 147.9359 -88.6382 26.4233 -94.7613 28.6646 143.7261 49.907 170.1959 -69.8785 -68.3545 51.9343 171.86 173.0077 -66.7035 53.2222 172.8004 -67.3261 52.8143 -65.5059 54.3677 174.5081 51.5107 171.3843 -68.4753 -62.725 58.3395 174.8914 175.1816 -63.7539 52.798 59.0262 -179.9093 -63.3574 28.2042 -92.799 150.7281 -94.5687 144.4282 27.9553 150.2695 29.2663 -87.2066 177.7627 -59.8658 56.8796 -60.2896 62.0819 178.8273 54.7476 177.1191 -66.1355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 10179 LenP2D= 33098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.77D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00228 0.00238 0.00239 0.00251 0.00274 0.00567 0.00601 0.00844 0.00895 0.01146 0.01255 0.01364 0.01543 0.01696 0.02324 0.02699 0.02896 0.03152 0.04108 0.04297 0.04632 0.04809 0.04907 0.05247 0.05248 0.05264 0.05347 0.05416 0.05479 0.05486 0.05540 0.05565 0.05576 0.05679 0.06004 0.06106 0.06314 0.06510 0.06871 0.07329 0.07614 0.07724 0.08168 0.08473 0.09535 0.09611 0.10776 0.11633 0.12919 0.13372 0.13916 0.14894 0.15567 0.15823 0.15934 0.15972 0.16000 0.16000 0.16000 0.16002 0.16007 0.16021 0.16035 0.16061 0.16081 0.16117 0.16150 0.16265 0.16700 0.17280 0.20837 0.21772 0.23125 0.23946 0.24965 0.25079 0.25367 0.25969 0.27500 0.27732 0.27890 0.27902 0.28030 0.28095 0.28838 0.28973 0.32175 0.32296 0.32360 0.32666 0.32755 0.32885 0.32952 0.33055 0.33140 0.33148 0.33237 0.33696 0.33937 0.34095 0.34147 0.34196 0.34314 0.34384 0.34415 0.34447 0.34467 0.34543 0.34711 0.35200 0.36217 0.38785 0.39467 0.41133 0.44205 0.45783 0.46516 0.47304 0.65063 RFO step: Lambda=-3.17911012D-07. 1 2 3 0.00105894 0.00000121 0.00000000 0.00000282 0.00000275 0.00000275 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 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 A78 A79 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 D109 D110 D111 D112 2.85607 2.84938 2.80227 2.79084 2.47730 2.65911 1.92620 1.92710 2.65882 1.92366 1.92051 2.95143 2.95754 2.94070 2.98166 2.93696 2.96065 2.90145 2.09100 2.09575 2.91436 2.09437 2.09084 2.08967 2.09274 2.92939 2.08737 2.09435 2.08423 2.09178 2.08825 2.09107 2.08736 2.08734 2.08688 2.08929 2.08631 2.09179 2.08576 2.09104 2.10921 2.09892 2.07651 2.00236 2.03383 2.08524 1.99391 2.07575 2.04622 2.09499 2.07339 2.05776 1.91150 2.00269 1.88395 1.88721 1.89079 1.88488 1.91702 1.91909 1.96820 1.86260 1.91824 1.87534 1.93992 1.88922 1.92392 1.94685 1.90316 1.85917 1.98085 1.89332 1.90908 1.90532 1.91079 1.86059 1.90033 1.91289 1.93737 1.92013 1.92023 1.87287 1.99824 1.92921 1.95736 1.85950 1.87901 1.83036 1.94484 1.91160 1.95981 1.88560 1.88782 1.87128 1.92542 1.92785 1.94545 1.89872 1.87955 1.88532 1.92674 1.89909 1.97308 1.88624 1.89777 1.87846 1.92979 1.94647 1.93520 1.87661 1.88285 1.89061 1.88788 1.97588 1.94058 1.89209 1.90338 1.86261 2.09251 2.21605 1.97455 0.54123 -1.58455 2.59635 3.06841 0.94264 -1.15965 -0.95728 -3.00197 1.18869 2.80949 0.76481 -1.32772 1.97357 -0.12629 -2.16204 -1.76685 2.41648 0.38073 2.85955 0.76245 -1.33417 -3.00521 0.12173 0.03244 -3.09642 -2.50411 0.65021 -2.69748 0.43030 0.08042 -3.07498 0.53475 2.67853 -1.57755 2.72845 -1.41095 0.61615 -1.51609 0.62769 2.65479 0.94952 3.03485 -1.17144 -1.18942 0.89591 2.97280 3.05130 -1.14656 0.93034 3.10658 -1.07677 1.01934 -1.10820 0.99163 3.08775 0.93195 3.03178 -1.15529 0.25023 2.37108 -1.88910 2.32991 -1.83243 0.19058 -1.92491 0.19593 2.21895 0.99023 3.05747 -1.13984 -1.08810 0.97913 3.06501 3.13830 -1.07765 1.00823 3.00281 -1.19327 0.91522 -1.13508 0.95203 3.06051 0.88525 2.97236 -1.20235 -1.18334 0.91774 2.98349 2.98963 -1.19248 0.87327 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-0.00062 -0.00048 -0.00041 -0.00013 -0.00018 -0.00011 0.00017 -0.00044 -0.00038 -0.00009 2.85594 2.84919 2.80216 2.79117 2.47755 2.65900 1.92611 1.92699 2.65839 1.92355 1.92047 2.95135 2.95753 2.94070 2.98159 2.93698 2.96076 2.90143 2.09100 2.09572 2.91432 2.09434 2.09085 2.08973 2.09275 2.92952 2.08738 2.09428 2.08428 2.09174 2.08827 2.09108 2.08740 2.08734 2.08691 2.08923 2.08634 2.09179 2.08578 2.09107 2.10917 2.09883 2.07660 2.00239 2.03403 2.08519 1.99391 2.07615 2.04655 2.09577 2.07339 2.05799 1.91187 2.00247 1.88414 1.88700 1.89078 1.88477 1.91715 1.91948 1.96808 1.86231 1.91843 1.87501 1.93993 1.88928 1.92392 1.94677 1.90326 1.85907 1.98103 1.89352 1.90889 1.90579 1.91028 1.86042 1.90062 1.91273 1.93741 1.92000 1.92034 1.87272 1.99849 1.92928 1.95742 1.85956 1.87864 1.83025 1.94470 1.91173 1.95976 1.88567 1.88777 1.87131 1.92549 1.92785 1.94540 1.89871 1.87965 1.88522 1.92685 1.89903 1.97318 1.88623 1.89762 1.87848 1.92993 1.94660 1.93500 1.87664 1.88286 1.89049 1.88769 1.97602 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000022 0.004046 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.605225e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 5 6 10 15 16 16 39 40 16 41 42 7 11 12 8 13 14 9 17 18 9 19 20 21 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.5114 1.5078 1.4829 1.4769 1.3109 1.4071 1.0193 1.0198 1.407 1.018 1.0163 1.5618 1.5651 1.5562 1.5778 1.5542 1.5667 1.5354 1.1065 1.109 1.5422 1.1083 1.1064 1.1058 1.1074 1.5502 1.1046 1.1083 1.1029 1.1069 1.1051 1.1065 1.1046 1.1046 1.1043 1.1056 1.104 1.1069 1.1037 1.1065 1.1161 1.1107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 6 15 16 16 39 16 16 41 1 1 1 7 7 11 1 1 1 8 8 13 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 15 15 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 2 10 10 37 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 6 10 10 16 39 40 40 41 42 42 7 11 12 11 12 12 8 13 14 13 14 14 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 10 37 38 37 38 38 3 4 4 118.9752 114.7269 116.5296 119.4756 114.2427 118.9317 117.2399 120.0341 118.7963 117.9012 109.5211 114.7456 107.9424 108.1292 108.3343 107.9958 109.8371 109.956 112.7694 106.7189 109.9068 107.4492 111.1492 108.2442 110.2323 111.5463 109.043 106.5227 113.4942 108.4792 109.3821 109.1669 109.4799 106.6039 108.8812 109.6003 111.0033 110.0154 110.0213 107.3077 114.4907 110.5356 112.1482 106.5414 107.6595 104.8718 111.4309 109.5265 112.2887 108.0369 108.1639 107.2166 110.3184 110.4579 111.4663 108.7887 107.6902 108.0206 110.3939 108.8101 113.0492 108.0737 108.7342 107.628 110.5689 111.5246 110.8788 107.5216 107.8792 108.324 108.1674 113.2098 111.1871 108.4086 109.0556 106.7196 119.8918 126.9702 113.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D109 D110 D111 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 16 16 16 15 15 39 39 40 40 41 41 42 42 1 1 1 11 11 11 12 12 12 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 11 11 11 1 1 1 13 13 13 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 13 13 13 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 7 11 12 7 11 12 8 13 14 8 13 14 15 23 24 15 23 24 10 37 38 3 4 2 4 2 4 2 3 2 3 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 19 20 9 19 20 9 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 2 37 38 2 37 38 2 37 31.0103 -90.7878 148.7598 175.8072 54.0092 -66.4432 -54.8481 -171.9999 68.107 160.9721 43.8203 -76.0727 113.0772 -7.2359 -123.8758 -101.2329 138.4541 21.8142 163.84 43.685 -76.4425 -172.186 6.9744 1.8588 -177.4117 -143.4749 37.2545 -154.554 24.6545 4.6079 -176.1836 30.639 153.4685 -90.3872 156.3288 -80.8417 35.3026 -86.8653 35.9643 152.1085 54.4035 173.884 -67.1185 -68.1489 51.3316 170.3292 174.8264 -65.6931 53.3044 177.994 -61.6945 58.404 -63.4951 56.8163 176.9149 53.3967 173.7082 -66.1933 14.337 135.8526 -108.2373 133.4939 -104.9905 10.9196 -110.2895 11.2261 127.1362 56.7361 175.1799 -65.308 -62.3436 56.1002 175.6124 179.8112 -61.7449 57.7672 172.0486 -68.3691 52.4382 -65.0351 54.5472 175.3545 50.721 170.3034 -68.8893 -67.8002 52.5826 170.9414 171.2929 -68.3243 50.0345 53.9219 174.3047 -67.3365 42.3625 -77.764 164.2191 -78.768 161.1056 43.0886 164.8827 44.7563 -73.2607 179.967 -56.9151 58.9175 -57.5258 65.592 -178.5753 54.5313 177.6492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,9,7,8,15,10,16,5,6,3,4,2,1/E:(1,2,3,4)(6,7)(11,12)(13,14)/CRV:10.3,15.2/rA:42NN2NNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s5;s6;s6;s2s10;s2s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728867 0.000000 6.084579 2.370147 0.000000 5.359600 2.448024 2.396918 0.000000 1.503782 4.703328 6.939328 6.224884 0.000000 1.499044 4.641904 6.995214 6.305384 2.561571 0.000000 2.512120 6.112909 8.402781 7.511723 1.554103 2.807568 0.000000 2.489102 5.848731 8.190795 7.132790 3.037429 1.560148 2.522657 0.000000 2.765388 6.321442 8.638657 7.440682 2.543647 2.596311 1.527027 1.532608 0.000000 1.491695 2.426157 4.747862 4.457142 2.514558 2.528340 3.857754 3.840996 4.254308 0.000000 2.554449 5.066789 7.135727 6.907568 1.549183 3.459458 2.507116 4.230419 3.845660 2.932920 0.000000 2.447112 4.653221 6.657178 5.657152 1.545378 3.763270 2.531838 4.029987 3.242506 3.089763 2.514273 0.000000 2.491237 4.283550 6.481007 5.818690 3.890002 1.547408 4.306663 2.505952 3.829874 2.861470 4.752084 4.847956 0.000000 2.536311 5.461210 7.743304 7.452209 3.128415 1.548467 3.202000 2.546627 3.434358 3.231270 3.376343 4.609684 2.503841 0.000000 2.455813 1.471805 3.752383 2.971701 3.510467 3.455539 4.812512 4.497639 4.894678 1.549258 4.223138 3.490380 3.312498 4.522190 0.000000 4.863882 1.301361 1.448947 1.424575 5.782149 5.793629 7.181812 6.879286 7.300469 3.669838 6.212289 5.475971 5.317886 6.716831 2.435435 0.000000 3.431392 6.819974 9.023486 8.060596 2.187962 3.899283 1.104157 3.484524 2.176241 4.679544 2.894727 2.615726 5.376409 4.257516 5.537810 7.816397 0.000000 2.992354 6.622501 8.932856 8.260720 2.195834 2.913759 1.108567 2.754185 2.164788 4.234342 2.573074 3.460812 4.451447 2.747335 5.416926 7.784007 1.764906 0.000000 3.392595 6.743324 9.085293 8.137501 3.838480 2.183868 3.065672 1.104764 2.175207 4.674813 4.809914 4.980269 2.978923 2.555366 5.462024 7.817556 3.978704 2.928178 0.000000 3.006902 5.866549 8.120573 6.835661 3.776821 2.191341 3.411328 1.106687 2.154144 4.212621 5.107622 4.483932 2.495613 3.419267 4.505316 6.756598 4.272780 3.810014 1.763057 0.000000 2.931986 6.088815 8.309404 6.866782 2.766389 3.118604 2.165129 2.171360 1.108762 4.318448 4.247948 2.921443 4.122606 4.253602 4.623128 6.920196 2.534225 3.082296 3.023656 2.312808 0.000000 3.848314 7.421715 9.737294 8.482254 3.505402 3.491293 2.174077 2.175895 1.105235 5.339966 4.658241 4.148456 4.665188 4.099489 5.990514 8.389390 2.476592 2.528349 2.345721 2.680300 1.770933 0.000000 2.172717 2.661719 4.724872 4.739681 2.554485 3.369564 4.055306 4.633087 4.788633 1.113555 2.451601 2.963385 3.918808 3.775979 2.182016 3.845914 4.707266 4.393268 5.437484 5.133530 4.865517 5.850017 0.000000 2.175710 2.629758 4.818792 4.899441 3.313350 2.601277 4.488058 4.114071 4.830308 1.110923 3.488003 4.137575 2.577305 2.948595 2.192299 3.918248 5.413756 4.635918 4.763201 4.497974 5.057932 5.863520 1.769642 0.000000 2.832283 5.452148 7.555309 7.501457 2.203982 3.292926 2.795347 4.173800 4.056833 3.200542 1.093066 3.485554 4.570389 2.733075 4.675862 6.685500 3.364289 2.428235 4.535905 5.149403 4.686966 4.784934 2.866734 3.418814 0.000000 3.496371 5.988596 7.958345 7.687578 2.194299 4.372716 2.723396 4.896611 4.216200 3.968110 1.093114 2.778871 5.751813 4.236519 5.149584 7.064531 2.690097 2.761746 5.417110 5.804421 4.599398 4.861924 3.400039 4.574295 1.767581 0.000000 2.844769 4.419804 6.305692 6.325613 2.200594 3.954668 3.482155 4.954345 4.700639 2.647296 1.097406 2.747392 5.005537 3.946529 3.844557 5.521426 3.854485 3.642038 5.618909 5.722329 4.954891 5.603813 1.805262 3.201881 1.763078 1.762496 0.000000 3.418741 5.621595 7.504878 6.539403 2.195310 4.631401 2.761347 4.732243 3.672976 4.083913 2.773780 1.092417 5.838939 5.307861 4.542096 6.394187 2.394322 3.639102 5.587935 5.259132 3.384982 4.379007 3.787157 5.098039 3.796867 2.590841 3.095547 0.000000 2.656952 4.793232 6.784027 5.417990 2.186355 3.812562 2.805071 3.790166 2.976111 3.455249 3.479580 1.096201 4.734011 4.937849 3.492409 5.484084 2.912498 3.869319 4.817621 3.997319 2.311015 3.853748 3.620744 4.508015 4.347335 3.791282 3.759469 1.772586 0.000000 2.732737 3.915990 5.739256 4.893870 2.200149 4.208511 3.501465 4.765924 4.206885 2.806757 2.769835 1.095005 5.074229 5.041442 2.989392 4.650643 3.656569 4.323717 5.751734 5.146137 3.854161 5.175999 2.458188 3.890691 3.773437 3.138109 2.549018 1.765668 1.761610 0.000000 2.676977 3.934009 6.048954 5.061463 4.112868 2.194481 4.621288 2.819128 3.972424 2.971616 5.180971 4.743508 1.096334 3.472514 2.888622 4.785233 5.608275 5.000146 3.511767 2.433104 3.966198 4.846446 4.083125 2.945466 5.210655 6.155203 5.353724 5.784736 4.426661 4.900447 0.000000 3.442570 5.295827 7.408104 6.731848 4.723854 2.191887 4.856393 2.680503 4.182840 3.934548 5.577186 5.759790 1.093387 2.804379 4.376500 6.278125 5.932132 4.865444 2.779804 2.544229 4.582976 4.818123 4.965694 3.554627 5.268382 6.532978 5.935825 6.701842 5.586882 6.085908 1.772417 0.000000 2.846728 3.805403 5.882512 5.611341 4.269919 2.205553 4.938728 3.482638 4.722229 2.661016 4.842596 5.242400 1.096010 2.708799 3.178459 4.884829 6.009026 4.998033 3.897621 3.583104 5.030864 5.606950 3.643463 1.991625 4.580108 5.909530 4.898111 6.253356 5.285679 5.275413 1.764461 1.763519 0.000000 3.481734 6.211392 8.444999 8.160408 4.157988 2.198453 4.012034 2.848225 3.974513 4.147178 4.441882 5.620268 2.687637 1.093028 5.317409 7.437328 5.054736 3.458144 2.467469 3.586349 4.850571 4.450136 4.780744 3.706489 3.724069 5.251005 5.022011 6.316764 5.848908 6.086044 3.742178 2.546705 2.914466 0.000000 2.869223 6.131434 8.427037 8.099296 2.901392 2.197451 2.642022 2.755885 3.192535 3.756868 2.955183 4.440362 3.471792 1.096214 5.130159 7.393860 3.578569 1.895280 2.666799 3.806309 4.143805 3.708954 4.076977 3.684812 2.225828 3.601937 3.750694 4.937556 4.878015 5.011512 4.343834 3.762777 3.765455 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.15934 0.83089 0.81406 0.81967 0.91176 0.91097 1.19847 0.09933 0.07545 0.39009 1.15967 0.83049 0.87323 0.70512 0.90405 0.96236 1.08432 -0.08394 0.29878 0.32229 1.15932 0.83108 0.84001 0.76218 1.02871 1.09083 0.96564 0.31096 0.40679 0.21507 1.15921 0.83122 0.83394 0.73859 0.99357 1.17260 0.95202 0.17800 0.53796 0.18483 1.17445 0.81401 0.73720 0.44710 0.86600 0.80232 0.86144 0.00467 -0.04240 -0.04873 1.17445 0.81399 0.73780 0.45560 0.84083 0.81966 0.86713 -0.01335 -0.06456 0.00098 1.17428 0.81411 0.72198 0.64908 0.86521 0.91573 0.88615 0.11297 0.21932 0.09780 1.17430 0.81413 0.72425 0.63687 0.88903 0.87559 0.89637 0.14047 0.12871 0.15259 1.17426 0.81421 0.72273 0.61803 0.91796 0.86805 0.88291 0.22378 0.09844 0.13927 1.17434 0.81406 0.73299 0.65024 0.79678 0.94308 0.88362 0.05745 0.19605 0.12292 1.17423 0.81418 0.72514 0.70888 0.92307 0.92526 0.87490 0.23399 0.23550 0.15120 1.17425 0.81417 0.72778 0.69320 0.91119 0.89010 0.91710 0.21991 0.18360 0.23214 1.17423 0.81417 0.72648 0.71536 0.91321 0.89250 0.91468 0.20467 0.20380 0.23203 1.17424 0.81419 0.72657 0.69126 0.91165 0.91901 0.89057 0.23889 0.23262 0.17685 1.17437 0.81411 0.73557 0.66452 0.81069 0.92971 0.88586 0.03870 0.25054 0.17440 1.17449 0.81457 0.77972 0.26415 0.88133 0.80305 0.82159 0.03886 0.18928 0.15917 0.51632 0.27596 0.51733 0.29099 0.51733 0.28389 0.51687 0.27719 0.51451 0.27523 0.51614 0.28293 0.51410 0.28026 0.51453 0.27687 0.51840 0.24209 0.51568 0.26505 0.51702 0.27269 0.51723 0.27996 0.51417 0.25665 0.51733 0.25756 0.51575 0.26375 0.51605 0.25982 0.51701 0.26541 0.51656 0.26762 0.51871 0.26068 0.51694 0.26037 0.51200 0.25190 0.51538 0.26920 0.49594 0.20154 0.50543 0.20973 0.49999 0.19220 0.50451 0.19013 -0.6850 -1.4174 -1.7292 2.3384 -90.7977 -100.8503 -94.8932 9.0564 8.2342 2.0777 4.7161 -5.3366 0.6205 9.0564 8.2342 2.0777 -70.0026 -15.8175 -17.7307 -5.2243 -58.4799 -33.2424 -40.1913 -8.0237 3.2218 -2.4896 -4134.3155 -1196.7056 -763.9548 139.3747 -6.5439 -153.7464 -66.8615 -104.7176 -76.2315 -893.3612 -730.9204 -342.1797 -14.6074 -63.1590 -46.3152 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 0 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,9,7,8,15,10,16,5,6,3,4,2,1/E:(1,2,3,4)(6,7)(11,12)(13,14)/CRV:10.3,15.2/rA:42NN2NNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s5;s6;s6;s2s10;s2s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803940 0.000000 6.125380 2.353128 0.000000 5.362675 2.432422 2.348467 0.000000 1.511366 4.758442 6.934837 6.206590 0.000000 1.507828 4.715666 7.063277 6.298576 2.601094 0.000000 2.510194 6.158077 8.382947 7.435220 1.561828 2.866438 0.000000 2.525422 5.985486 8.307184 7.203701 3.065005 1.577827 2.503665 0.000000 2.727323 6.306031 8.558314 7.297639 2.554817 2.609232 1.535381 1.542213 0.000000 1.482897 2.451883 4.763739 4.388619 2.521541 2.543610 3.870059 3.873835 4.190012 0.000000 2.591121 5.211041 7.245835 6.995391 1.565065 3.493418 2.531780 4.204374 3.865044 3.057854 0.000000 2.480909 4.652515 6.549661 5.605837 1.556154 3.830944 2.527839 4.148124 3.284623 3.038035 2.525057 0.000000 2.507708 4.377138 6.596378 5.790934 3.922105 1.554171 4.325724 2.513140 3.752622 2.896690 4.835773 4.882779 0.000000 2.560600 5.477477 7.771554 7.412386 3.242265 1.566708 3.437147 2.574392 3.612056 3.260932 3.455262 4.723818 2.516008 0.000000 2.551052 1.476850 3.708180 2.892004 3.605238 3.519356 4.871942 4.628505 4.877649 1.550168 4.404164 3.559351 3.334611 4.556489 0.000000 4.919996 1.310931 1.407139 1.406988 5.799716 5.863083 7.174908 7.013174 7.237826 3.672620 6.328795 5.421441 5.411996 6.739344 2.409336 0.000000 3.411170 6.809779 8.922381 7.911151 2.178474 3.952888 1.106512 3.480692 2.197641 4.656273 2.925096 2.553957 5.375496 4.508750 5.550175 7.735157 0.000000 3.022656 6.741736 9.009845 8.251006 2.206186 3.003728 1.109024 2.677480 2.167599 4.328956 2.585563 3.451164 4.540400 3.056374 5.537767 7.857758 1.775470 0.000000 3.348683 6.872948 9.215745 8.239176 3.707734 2.196902 2.896225 1.108291 2.174643 4.664818 4.564639 4.958089 3.126696 2.510280 5.584616 7.965445 3.832586 2.643429 0.000000 3.172218 6.162188 8.406760 7.107768 3.936752 2.207356 3.452978 1.106423 2.177301 4.358290 5.195983 4.799476 2.444639 3.355374 4.793193 7.073004 4.332830 3.745911 1.775749 0.000000 2.776073 5.897243 8.038014 6.561146 2.731857 3.006187 2.172394 2.183721 1.105804 4.081355 4.240615 2.957082 3.868303 4.297885 4.431807 6.677946 2.588633 3.082567 3.074559 2.423004 0.000000 3.826682 7.398565 9.635396 8.286572 3.520515 3.546648 2.191499 2.185014 1.107432 5.295201 4.698062 4.153027 4.616792 4.373101 5.957922 8.300371 2.496116 2.568226 2.410374 2.605974 1.782654 0.000000 2.137355 2.626961 4.683023 4.620893 2.529819 3.383782 4.059699 4.645441 4.719482 1.104591 2.603601 2.821774 3.959195 3.839156 2.144330 3.779306 4.672933 4.494393 5.371511 5.263696 4.633120 5.802984 0.000000 2.160200 2.621499 4.849668 4.836296 3.305280 2.632285 4.527374 4.167141 4.808370 1.108284 3.554250 4.075477 2.688771 2.942667 2.161868 3.924073 5.422343 4.765737 4.795821 4.624819 4.855950 5.883594 1.754085 0.000000 2.839214 5.588636 7.689524 7.576221 2.219747 3.290124 2.853959 4.089969 4.078119 3.328350 1.102928 3.502552 4.638222 2.775314 4.830685 6.806292 3.454853 2.497882 4.224016 5.130711 4.664600 4.857302 3.051901 3.498934 0.000000 3.523213 6.164316 8.102484 7.804438 2.198361 4.382786 2.686603 4.814297 4.192681 4.099775 1.106923 2.800695 5.808935 4.316870 5.349141 7.209115 2.671895 2.672853 5.081618 5.839135 4.601752 4.841437 3.575124 4.656124 1.788227 0.000000 2.947176 4.638856 6.482866 6.501272 2.232144 4.050876 3.513194 5.003532 4.743056 2.858815 1.105054 2.739225 5.176163 4.035028 4.108644 5.711799 3.854620 3.676321 5.462181 5.913566 4.950900 5.654602 2.054932 3.329044 1.788150 1.780597 0.000000 3.451856 5.597462 7.353773 6.490594 2.200437 4.712155 2.795478 4.876112 3.799470 4.027602 2.706618 1.106548 5.891509 5.433546 4.610481 6.314376 2.390000 3.622918 5.560089 5.602640 3.576064 4.474086 3.630302 5.016869 3.759201 2.526663 2.957233 0.000000 2.743153 4.855457 6.721772 5.402752 2.200748 3.932000 2.740705 3.966871 2.981095 3.443810 3.497617 1.104582 4.811892 5.097602 3.609214 5.483012 2.738318 3.815475 4.890617 4.405251 2.318051 3.777435 3.511174 4.512572 4.374004 3.775636 3.795586 1.797745 0.000000 2.731425 3.850866 5.575160 4.813855 2.213540 4.225514 3.508396 4.849785 4.214295 2.701758 2.830141 1.104572 5.058634 5.084595 3.003082 4.538755 3.628988 4.340514 5.709783 5.433933 3.814110 5.158813 2.252143 3.757337 3.815552 3.259780 2.596623 1.785314 1.787477 0.000000 2.736980 4.202175 6.322357 5.168772 4.139125 2.197993 4.543812 2.762039 3.751091 3.096285 5.292005 4.786613 1.104331 3.493103 3.045322 5.043505 5.492732 4.986441 3.602938 2.373049 3.561557 4.599307 4.190430 3.169982 5.300632 6.221471 5.592903 5.841925 4.491425 4.934484 0.000000 3.455721 5.401804 7.554688 6.754236 4.750040 2.178505 4.880440 2.684363 4.145481 3.963004 5.612840 5.818694 1.105607 2.741296 4.420594 6.406419 5.949726 4.931866 2.976304 2.414643 4.407956 4.817789 4.996508 3.638006 5.266962 6.537142 6.056000 6.779158 5.708305 6.091307 1.788712 0.000000 2.844822 3.781833 5.907851 5.446839 4.313021 2.231123 5.006873 3.511699 4.673568 2.666688 4.981549 5.235625 1.104029 2.771141 3.069431 4.860409 6.051642 5.180449 4.058342 3.546211 4.760516 5.605469 3.683531 2.100016 4.737756 6.040412 5.110566 6.264095 5.309025 5.197170 1.794881 1.783407 0.000000 3.508345 6.226413 8.484144 8.106498 4.273195 2.213244 4.246958 2.862062 4.155178 4.182588 4.531741 5.742048 2.681617 1.106926 5.336133 7.461813 5.319775 3.770694 2.494761 3.420917 4.894807 4.748507 4.857708 3.729049 3.783693 5.337185 5.128544 6.460856 6.013948 6.133836 3.721743 2.443505 2.977110 0.000000 2.909298 6.163303 8.454742 8.095731 3.046891 2.223000 2.966327 2.789749 3.469353 3.796378 3.000836 4.602531 3.492288 1.103738 5.205028 7.429664 3.937313 2.295499 2.509815 3.772402 4.324185 4.098376 4.144743 3.662678 2.190820 3.656508 3.777737 5.112622 5.081407 5.105451 4.367699 3.708706 3.833030 1.783026 0.000000 2.779298 4.971811 7.161569 7.122488 3.530504 2.216906 4.117540 3.545255 4.488003 2.955516 3.425672 4.924078 2.837917 1.106529 4.317476 6.271565 5.138722 3.793661 3.607088 4.263153 5.048661 5.344075 3.399769 2.350821 2.694528 4.394501 3.721556 5.651790 5.440235 5.060336 3.840086 3.219322 2.647925 1.789351 1.791811 0.000000 2.778398 2.173964 4.017544 2.753307 3.477178 3.965912 4.690685 4.793323 4.701003 2.177516 4.440360 2.976531 4.011047 5.153495 1.116146 2.687790 5.181787 5.525218 5.825347 4.952955 4.067017 5.733648 2.496322 3.079635 5.082126 5.229067 4.180527 3.982508 2.852266 2.383550 3.550370 5.090461 3.982635 5.997425 5.650223 5.058845 0.000000 2.801570 2.144861 4.193061 3.066284 4.095494 3.343204 5.117448 4.326862 4.794738 2.181959 5.083363 4.204000 2.734409 4.529595 1.110700 2.861467 5.886716 5.766294 5.298102 4.251734 4.318987 5.819858 3.067045 2.528221 5.387039 6.049681 4.961142 5.301855 4.033057 3.857490 2.208076 3.737787 2.555844 5.124583 5.318984 4.428568 1.786823 0.000000 6.164524 2.487850 1.019303 3.255370 6.944938 7.068648 8.441114 8.425914 8.743601 4.717274 7.049094 6.707973 6.666051 7.578761 3.953308 2.048628 9.015011 8.964472 9.258473 8.621387 8.338436 9.842272 4.523015 4.640488 7.402805 7.920428 6.213702 7.479210 7.030027 5.722894 6.559623 7.606216 5.874603 8.291660 8.239270 6.851281 4.421249 4.530556 0.000000 6.973435 3.200069 1.019779 2.578900 7.846574 7.837889 9.256493 9.041009 9.330310 5.649570 8.229426 7.430381 7.230470 8.594428 4.481026 2.099613 9.802945 9.908384 9.966869 9.045062 8.757717 10.390165 5.654919 5.701914 8.664886 9.092559 7.490014 8.249606 7.512515 6.474722 6.877382 8.135003 6.536015 9.245824 9.330920 8.002745 4.761193 4.793680 1.740830 0.000000 6.262781 3.294992 2.544755 1.017957 6.989050 7.264926 8.221414 8.123301 8.115025 5.298479 7.744074 6.228794 6.797362 8.387021 3.838967 2.109403 8.609248 9.078866 9.175599 8.022074 7.321622 9.077542 5.414122 5.783200 8.392804 8.485761 7.195045 7.020611 6.004595 5.388796 6.146285 7.758925 6.464483 9.105991 9.033752 8.087639 3.555011 4.067891 3.540119 2.523185 0.000000 4.866150 2.690619 3.281274 1.016289 5.731838 5.745124 6.823331 6.487199 6.538905 4.131970 6.710689 5.127355 5.245313 6.997559 2.597098 2.095239 7.295630 7.687392 7.553052 6.315175 5.740232 7.482077 4.521694 4.693513 7.304151 7.502299 6.366528 6.054275 4.762189 4.488889 4.499917 6.187620 5.077252 7.665482 7.670276 6.853559 2.284180 2.563727 4.109325 3.562387 1.742785 0.000000 0.8531674 0.2637337 0.2435802 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 11026 NPrTT= 54370 LenC2= 10169 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.16D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -690.439983814703 -690.611372813116 -0.171388998413 -690.835032305469 -0.223659492354 -690.787912904943 0.047119400527 -690.896855264452 -0.108942359509 -690.899541843916 -0.002686579464 -690.899675356254 -0.000133512339 -690.899701776591 -0.000026420337 -690.899761826386 -0.000060049795 -690.899762244136 -0.000000417750 -690.899762113714 0.000000130422 -690.899762311040 -0.000000197326 -690.899762323644 -0.000000012603 -690.899762323840 -0.000000000197 -690.899762323845 -0.000000000005 -690.899762323868 -0.000000000023 -690.899762324 16 6.876688090997e+02 -4.062018623234e+03 1.455950676406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69501200e-01 -5.57632024e-01 -6.80320168e-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 7 7 7 7 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 1 1 1 0.002461022 -0.004478058 0.008772508 -0.002851810 -0.001662217 0.000824187 0.009886151 0.002375637 -0.006403952 0.002080403 -0.014729851 0.013149851 0.001260879 0.004135254 0.001352264 0.000428040 -0.002345316 -0.003598204 0.002191051 -0.000096395 0.001131544 0.000297164 -0.005766561 -0.006096899 0.001922139 0.006889929 -0.006519097 0.001775014 0.004725593 -0.013648294 -0.003170653 -0.000067853 0.001989175 0.000624857 -0.000149168 -0.002095770 -0.002560518 0.002142015 0.001562902 0.002548997 0.001044267 0.002739716 -0.008402092 -0.001847841 0.006804907 -0.010717591 0.007400423 0.003570656 -0.002038029 0.002075845 0.000267789 -0.000125443 0.001810548 -0.001039881 0.001005786 -0.001843943 0.002242484 -0.001287663 -0.001050562 0.000220557 0.000411002 0.000210083 0.001873065 0.001245368 0.000409160 -0.000669761 -0.000341269 -0.004127948 -0.007916538 -0.001442050 0.003379681 -0.002009162 0.003792066 -0.005032121 0.002510715 0.004024557 0.007616388 0.000970305 -0.003024422 0.002768987 0.003190558 0.003576334 0.008050536 0.003857735 0.001215962 -0.001164098 -0.005199923 -0.005989849 -0.000999626 0.002803135 -0.000123129 0.002114573 -0.005088250 0.006917300 -0.003818545 -0.001478248 -0.002821305 -0.003859723 0.003652365 0.004485353 -0.007509734 -0.002304201 0.002612859 0.000485948 0.002019236 -0.006807803 -0.001713819 0.005189046 0.000284466 -0.000685973 0.000576218 0.000491991 0.001130282 0.002444952 0.005455143 0.003615750 0.003532511 -0.010518183 -0.005367422 -0.008225685 -0.011730115 0.004440350 0.001709464 0.012958017 0.001495520 -0.006663980 0.014729851 0.004726005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.916165842895 -690.916283769151 -0.000117926257 -690.916283768545 0.000000000606 -690.916406944763 -0.000123176218 -690.916406937146 0.000000007617 -690.916407455723 -0.000000518577 -690.916407557832 -0.000000102109 -690.916407561952 -0.000000004119 -690.916407562633 -0.000000000681 -690.916407562776 -0.000000000144 -690.916407562789 -0.000000000013 -690.916407563 11 6.872744034388e+02 -4.047609628446e+03 1.449034016684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.003765 -13.993740 -13.962578 -13.944952 -9.984173 -9.925477 -9.924509 -9.896530 -9.892543 -9.878278 -9.877768 -9.875673 -9.869158 -9.867588 -9.866894 -9.866695 -0.879195 -0.817044 -0.785449 -0.773672 -0.713259 -0.707866 -0.654831 -0.629547 -0.605997 -0.598754 -0.591831 -0.556679 -0.527484 -0.510144 -0.501784 -0.480595 -0.469875 -0.440403 -0.421075 -0.416057 -0.413487 -0.400418 -0.382259 -0.378149 -0.369217 -0.362215 -0.357095 -0.352026 -0.340356 -0.329284 -0.325527 -0.320773 -0.318873 -0.311814 -0.307086 -0.298988 -0.292998 -0.289357 -0.277209 -0.270176 -0.262857 -0.249745 -0.245048 -0.213723 -0.182188 -0.170137 -0.135228 0.023420 0.052508 0.078551 0.088731 0.093360 0.100663 0.107908 0.112991 0.113159 0.116425 0.121813 0.127796 0.129418 0.135667 0.139571 0.143044 0.147078 0.153781 0.156320 0.162383 0.164007 0.168294 0.172896 0.181542 0.185977 0.192050 0.195727 0.198420 0.201996 0.206646 0.210947 0.217126 0.226358 0.230293 0.241440 0.253763 0.257877 0.263275 0.269012 0.275858 0.288487 0.292236 0.296692 0.303748 0.309884 0.319827 0.327705 0.336516 0.351747 0.353479 0.363483 0.369066 0.374160 0.380240 0.385599 0.390611 0.405304 0.407105 0.417436 0.422469 0.425041 0.432832 0.442289 0.447836 0.459050 0.465890 0.471552 0.480776 0.491842 0.505994 0.512060 0.515942 0.519984 0.539954 0.554226 0.562946 0.568425 0.579480 0.594412 0.610520 0.643789 0.661775 0.700503 0.714013 0.729143 0.741830 0.772742 0.783628 0.785870 0.866864 0.884226 0.889517 0.917586 0.933395 0.941743 0.948070 0.955455 0.964184 0.983734 0.985727 0.996056 1.013537 1.022799 1.025111 1.069926 1.078796 1.093580 1.100540 1.109407 1.118432 1.122860 1.145255 1.158890 1.165911 1.172174 1.186674 1.207863 1.212288 1.222554 1.241496 1.255266 1.276423 1.304593 1.330300 1.341632 1.374043 1.390655 1.411000 1.433812 1.462107 1.512807 1.546361 1.634013 22.398324 22.493110 22.568141 22.584259 22.602376 22.649078 22.671342 22.673987 22.684401 22.694574 22.709334 22.725939 31.432468 31.498242 31.574181 31.608400 22.047447 22.047191 22.049207 22.047310 15.961259 15.962527 15.962352 15.957786 15.957316 15.956775 15.957653 15.957042 15.955423 15.955983 15.955746 15.955738 1.856210 1.612178 1.978351 1.938045 1.369624 1.445076 1.458914 1.563073 1.314354 1.358630 1.393755 1.559306 1.499540 1.393885 1.422504 1.400687 1.379895 1.308222 1.038746 1.297304 1.296272 1.023194 1.481563 1.058202 0.991895 1.071246 1.006849 1.056641 1.081450 1.216162 1.112916 1.289073 1.116846 1.229849 1.108245 1.261192 1.192294 1.224946 1.271903 1.258323 1.210630 1.400310 1.407779 1.691531 1.799685 1.694904 1.808246 1.888754 1.295045 1.142519 1.354446 1.240749 1.060160 1.115092 1.397100 1.174372 1.140281 1.391976 1.034842 1.102303 1.167749 1.141891 1.261156 1.180320 1.200057 1.104775 1.164108 1.148989 1.307663 1.589200 1.151128 1.399751 1.406286 1.240826 1.373263 1.203062 1.355599 1.317577 1.319361 1.262797 1.108810 1.367507 1.317601 1.559499 1.684370 1.411318 1.457786 1.406802 1.274381 1.597801 1.252367 1.415630 1.537711 1.458534 1.554046 1.479136 1.435249 1.768905 1.547869 1.818026 1.805426 1.727791 2.153898 1.926292 1.973646 2.194730 1.829947 2.374840 2.431376 2.627933 2.145121 2.632543 2.277345 2.108666 2.279399 2.518816 2.334564 2.161828 2.094780 2.156454 1.959245 2.604091 2.078803 2.056425 2.037869 1.993537 1.894794 2.018146 2.159445 1.915422 2.165979 2.250923 2.279628 2.426367 2.425657 2.229292 2.788279 2.883136 2.685345 3.147372 2.970747 2.824312 2.867711 3.179109 2.868384 2.938612 2.927721 2.972064 2.947321 2.950809 2.878125 2.877057 2.422366 2.685763 2.668632 2.770985 2.715114 2.765218 2.697042 2.738100 2.771279 2.698423 2.716100 2.752908 2.743015 2.698003 2.791569 2.781343 2.712739 2.968760 2.882429 3.046667 3.042533 2.830863 3.494820 3.064333 3.663400 3.374932 3.140048 4.009244 57.399475 57.417154 57.412588 57.412058 57.408763 57.385732 57.384396 57.393240 57.398417 57.382416 57.393062 57.384504 80.072330 80.073805 80.070477 80.069482 6.872744034388D+02 PT3926.500S Thu Oct 5 09:47:27 2017 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 N N N N 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 H H H -0.210027 -0.056376 -0.610587 -0.581942 0.383948 0.367476 -0.456625 -0.432317 -0.459631 -0.371553 -0.766333 -0.763451 -0.791133 -0.775852 -0.478478 0.073797 0.207719 0.191689 0.198785 0.205936 0.210268 0.200930 0.205633 0.208606 0.239502 0.219268 0.210291 0.202810 0.229177 0.225103 0.220494 0.224129 0.217585 0.215814 0.220610 0.222692 0.236097 0.215426 0.302515 0.284838 0.307806 0.305359 0.00000 -9.92548 -9.92451 -9.89653 -9.89254 -9.87828 -9.87777 -9.87567 -9.86916 -9.86759 -9.86689 -9.86669 -0.87920 -0.81704 -0.78545 -0.77367 -0.71326 -0.70787 -0.65483 -0.62955 -0.60600 -0.59875 -0.59183 -0.55668 -0.52748 -0.51014 -0.50178 -0.48059 -0.46987 -0.44040 -0.42107 -0.41606 -0.41349 -0.40042 -0.38226 -0.37815 -0.36922 -0.36221 -0.35709 -0.35203 -0.34036 -0.32928 -0.32553 -0.32077 -0.31887 -0.31181 -0.30709 -0.29899 -0.29300 -0.28936 -0.27721 -0.27018 -0.26286 -0.24974 -0.24505 -0.21372 -0.18219 -0.17014 -0.13523 0.02342 0.05251 0.07855 0.08873 0.09336 0.10066 0.10791 0.11299 0.11316 0.11642 0.12181 0.12780 0.12942 0.13567 0.13957 0.14304 0.14708 0.15378 0.15632 0.16238 0.16401 0.16829 0.17290 0.18154 0.18598 0.19205 0.19573 0.19842 0.20200 0.20665 0.21095 0.21713 0.22636 0.23029 0.24144 0.25376 0.25788 0.26328 0.26901 0.27586 0.28849 0.29224 0.29669 0.30375 0.30988 0.31983 0.32771 0.33652 0.35175 0.35348 0.36348 0.36907 0.37416 0.38024 0.38560 0.39061 0.40530 0.40711 0.41744 0.42247 0.42504 0.43283 0.44229 0.44784 0.45905 0.46589 0.47155 0.48078 0.49184 0.50599 0.51206 0.51594 0.51998 0.53995 0.55423 0.56295 0.56843 0.57948 0.59441 0.61052 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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0.88538 0.90616 0.21160 0.19859 0.23337 1.17429 0.81422 0.72593 0.70087 0.90580 0.90741 0.88330 0.24113 0.22629 0.17744 1.17436 0.81414 0.73221 0.66712 0.82035 0.92471 0.88223 0.03421 0.25376 0.18879 1.17447 0.81460 0.78421 0.19277 0.88751 0.80927 0.82137 -0.00704 0.17702 0.14640 0.51564 0.28007 0.51589 0.28863 0.51589 0.28176 0.51742 0.27337 0.51405 0.27706 0.51477 0.28703 0.51734 0.27151 0.51558 0.27343 0.51422 0.25226 0.51073 0.27682 0.51270 0.27697 0.51145 0.28936 0.51147 0.26693 0.51377 0.26136 0.51203 0.26969 0.51164 0.27395 0.51361 0.26401 0.51110 0.28028 0.51479 0.27098 0.51152 0.26953 0.51321 0.28074 0.51681 0.25159 0.49076 0.19265 0.49625 0.21424 0.49382 0.19994 0.49432 0.17098 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 N N N N 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 H H H -0.208993 -0.092463 -0.634141 -0.654570 0.364456 0.369878 -0.452902 -0.454696 -0.436061 -0.392555 -0.752772 -0.750384 -0.779755 -0.756662 -0.491882 0.199418 0.204284 0.195479 0.202350 0.209210 0.208886 0.198201 0.211151 0.210991 0.233521 0.212448 0.210326 0.199182 0.221601 0.224869 0.218281 0.214418 0.222386 0.208618 0.214233 0.218950 0.206049 0.231599 0.316593 0.289510 0.306243 0.334704 0.00000 -6.60813299e-01 1.55552891e-01 -7.31574861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6796 0.3954 -1.8595 2.5368 -81.4486 -102.1836 -97.6097 0.8859 7.5867 -1.4420 12.2987 -8.4363 -3.8624 0.8859 7.5867 -1.4420 -154.8605 -4.9358 -13.4813 0.4433 -21.4904 -30.3942 -29.0194 1.4453 1.5804 12.7993 -3526.3228 -1246.0465 -797.8100 -4.7400 -12.2603 -176.2385 -70.0339 -136.7460 -94.3049 -942.1263 -792.7294 -348.9187 -84.6299 -58.1391 -76.2708 0 -690.9164076 7.264E-9 4.375E-5 9.1437685,-6.2721586,-2.8716099,0.6586436,5.6405408,-1.0721106 C01 [X(C12H26N4)] -0.6608133 0.1555529 -0.7315749 @ 0.000030606 -0.000022440 0.000115862 0.000030341 -0.000078504 0.000059746 -0.000013039 -0.000090902 0.000017518 -0.000056172 0.000030709 0.000169081 -0.000005621 -0.000064233 -0.000117104 -0.000076498 0.000072143 -0.000078286 -0.000021854 0.000035355 0.000014203 -0.000000555 0.000014648 0.000093728 0.000020444 -0.000076122 0.000026255 0.000051226 0.000052822 0.000029211 0.000030801 0.000056083 -0.000040719 0.000035460 0.000016505 0.000056257 0.000098500 -0.000015898 0.000022493 0.000017205 -0.000040134 -0.000004827 0.000029186 0.000025109 -0.000099225 -0.000155504 0.000024840 -0.000127513 0.000006510 -0.000004527 -0.000008947 -0.000007619 0.000022935 -0.000006724 -0.000005303 -0.000047431 -0.000032663 -0.000004158 -0.000000147 -0.000017046 -0.000016009 -0.000000533 -0.000029320 -0.000015302 -0.000006419 -0.000031845 -0.000003961 0.000004559 0.000003769 -0.000016352 0.000051602 -0.000016147 0.000010356 -0.000029209 -0.000000039 -0.000000957 0.000000005 -0.000011221 -0.000001829 0.000012032 0.000001981 0.000012310 0.000015847 -0.000022231 -0.000009657 -0.000001829 -0.000033343 -0.000001501 -0.000018579 -0.000010823 -0.000045583 -0.000008495 -0.000003742 -0.000012426 0.000012710 0.000005108 -0.000012925 -0.000023425 -0.000002619 0.000008687 -0.000006431 0.000015531 -0.000007802 0.000012134 0.000024538 -0.000022170 0.000007574 0.000010340 0.000014799 -0.000001439 0.000014353 -0.000013305 -0.000020847 0.000052671 0.000026459 0.000055983 -0.000026320 0.000051355 0.000064443 0.000040507 0.000031575 -0.000018762 -0.000047312 0.000020286 -0.000011732 -0.000005136 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,9,7,8,15,10,16,5,6,3,4,2,1/E:(1,2,3,4)(6,7)(11,12)(13,14)/CRV:10.3,15.2/rA:42NN2NNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s5;s6;s6;s2s10;s2s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000013467 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H26N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:11,12,13,14,9,7,8,15,10,16,5,6,3,4,2,1/E:(1,2,3,4)(6,7)(11,12)(13,14)/CRV:10.3,15.2/rA:42NN2NNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s5;s6;s6;s2s10;s2s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21266.inp" -scrdir="/scratch/" chk=000013467-Freq.chk nprocshared=4 mem=3GB #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 000013467 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 14 14 14 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000490 0.000119 0.057392 0.018195 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.456372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.3848174244 212 488 212 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,9,7,8,15,10,16,5,6,3,4,2,1/E:(1,2,3,4)(6,7)(11,12)(13,14)/CRV:10.3,15.2/rA:42NN2NNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s5;s6;s6;s2s10;s2s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803940 0.000000 6.125380 2.353128 0.000000 5.362674 2.432422 2.348467 0.000000 1.511366 4.758442 6.934838 6.206589 0.000000 1.507828 4.715666 7.063278 6.298576 2.601094 0.000000 2.510193 6.158077 8.382947 7.435219 1.561827 2.866437 0.000000 2.525422 5.985486 8.307184 7.203700 3.065005 1.577827 2.503665 0.000000 2.727323 6.306030 8.558314 7.297638 2.554817 2.609232 1.535380 1.542213 0.000000 1.482897 2.451882 4.763740 4.388618 2.521541 2.543610 3.870058 3.873835 4.190012 0.000000 2.591121 5.211040 7.245835 6.995391 1.565065 3.493418 2.531781 4.204374 3.865045 3.057854 0.000000 2.480910 4.652514 6.549662 5.605837 1.556155 3.830945 2.527839 4.148125 3.284624 3.038035 2.525057 0.000000 2.507708 4.377137 6.596378 5.790932 3.922104 1.554171 4.325723 2.513140 3.752621 2.896689 4.835773 4.882779 0.000000 2.560600 5.477476 7.771554 7.412385 3.242265 1.566708 3.437146 2.574393 3.612056 3.260932 3.455262 4.723819 2.516008 0.000000 2.551053 1.476850 3.708180 2.892003 3.605239 3.519356 4.871942 4.628506 4.877649 1.550168 4.404164 3.559351 3.334611 4.556489 0.000000 4.919995 1.310932 1.407140 1.406988 5.799716 5.863083 7.174908 7.013174 7.237826 3.672619 6.328795 5.421441 5.411996 6.739343 2.409336 0.000000 3.411170 6.809780 8.922382 7.911152 2.178475 3.952888 1.106512 3.480692 2.197642 4.656274 2.925097 2.553958 5.375496 4.508751 5.550176 7.735158 0.000000 3.022656 6.741736 9.009846 8.251006 2.206186 3.003728 1.109025 2.677480 2.167599 4.328956 2.585563 3.451165 4.540400 3.056374 5.537767 7.857758 1.775470 0.000000 3.348684 6.872948 9.215746 8.239176 3.707734 2.196903 2.896225 1.108291 2.174643 4.664819 4.564640 4.958090 3.126696 2.510281 5.584617 7.965445 3.832587 2.643430 0.000000 3.172218 6.162188 8.406760 7.107767 3.936752 2.207356 3.452977 1.106423 2.177301 4.358290 5.195983 4.799476 2.444639 3.355374 4.793193 7.073004 4.332830 3.745911 1.775749 0.000000 2.776072 5.897242 8.038014 6.561145 2.731857 3.006187 2.172394 2.183722 1.105805 4.081355 4.240616 2.957082 3.868303 4.297885 4.431807 6.677945 2.588634 3.082567 3.074560 2.423004 0.000000 3.826681 7.398565 9.635396 8.286572 3.520514 3.546648 2.191499 2.185014 1.107432 5.295201 4.698063 4.153027 4.616793 4.373102 5.957922 8.300370 2.496115 2.568226 2.410374 2.605974 1.782655 0.000000 2.137355 2.626961 4.683023 4.620892 2.529819 3.383782 4.059699 4.645441 4.719482 1.104591 2.603601 2.821774 3.959194 3.839156 2.144330 3.779306 4.672934 4.494393 5.371512 5.263696 4.633120 5.802984 0.000000 2.160200 2.621499 4.849669 4.836295 3.305280 2.632284 4.527373 4.167141 4.808369 1.108284 3.554250 4.075478 2.688771 2.942666 2.161869 3.924074 5.422343 4.765737 4.795821 4.624819 4.855950 5.883594 1.754085 0.000000 2.839214 5.588636 7.689524 7.576220 2.219746 3.290124 2.853959 4.089969 4.078118 3.328350 1.102928 3.502551 4.638222 2.775314 4.830685 6.806291 3.454853 2.497882 4.224017 5.130711 4.664600 4.857302 3.051901 3.498934 0.000000 3.523212 6.164315 8.102484 7.804437 2.198361 4.382786 2.686603 4.814297 4.192681 4.099775 1.106922 2.800694 5.808934 4.316870 5.349141 7.209115 2.671895 2.672853 5.081619 5.839135 4.601752 4.841436 3.575124 4.656124 1.788226 0.000000 2.947176 4.638856 6.482867 6.501272 2.232144 4.050876 3.513194 5.003532 4.743056 2.858816 1.105053 2.739225 5.176163 4.035028 4.108645 5.711799 3.854620 3.676321 5.462181 5.913565 4.950900 5.654601 2.054933 3.329044 1.788149 1.780596 0.000000 3.451856 5.597462 7.353773 6.490593 2.200437 4.712155 2.795478 4.876112 3.799470 4.027602 2.706619 1.106547 5.891509 5.433546 4.610481 6.314376 2.390000 3.622919 5.560089 5.602640 3.576064 4.474086 3.630302 5.016869 3.759200 2.526663 2.957233 0.000000 2.743153 4.855457 6.721773 5.402752 2.200748 3.932000 2.740704 3.966871 2.981095 3.443811 3.497617 1.104582 4.811891 5.097601 3.609215 5.483012 2.738318 3.815475 4.890617 4.405250 2.318050 3.777434 3.511174 4.512573 4.374004 3.775635 3.795586 1.797745 0.000000 2.731425 3.850866 5.575160 4.813854 2.213541 4.225514 3.508397 4.849786 4.214295 2.701758 2.830141 1.104572 5.058634 5.084595 3.003083 4.538754 3.628989 4.340515 5.709784 5.433933 3.814110 5.158814 2.252143 3.757338 3.815552 3.259780 2.596623 1.785314 1.787477 0.000000 2.736980 4.202174 6.322357 5.168771 4.139125 2.197993 4.543812 2.762040 3.751091 3.096285 5.292006 4.786613 1.104330 3.493102 3.045322 5.043504 5.492733 4.986441 3.602939 2.373049 3.561557 4.599308 4.190430 3.169981 5.300632 6.221471 5.592903 5.841925 4.491425 4.934484 0.000000 3.455721 5.401803 7.554689 6.754235 4.750040 2.178504 4.880439 2.684363 4.145481 3.963003 5.612839 5.818694 1.105607 2.741296 4.420594 6.406418 5.949726 4.931866 2.976304 2.414643 4.407956 4.817789 4.996508 3.638005 5.266962 6.537142 6.056000 6.779157 5.708304 6.091307 1.788712 0.000000 2.844822 3.781833 5.907852 5.446838 4.313021 2.231123 5.006872 3.511698 4.673567 2.666689 4.981549 5.235625 1.104028 2.771141 3.069431 4.860408 6.051642 5.180449 4.058342 3.546211 4.760516 5.605469 3.683532 2.100016 4.737756 6.040412 5.110566 6.264095 5.309025 5.197170 1.794880 1.783406 0.000000 3.508345 6.226413 8.484144 8.106497 4.273195 2.213243 4.246957 2.862061 4.155178 4.182587 4.531741 5.742048 2.681616 1.106926 5.336132 7.461812 5.319775 3.770693 2.494760 3.420917 4.894806 4.748506 4.857707 3.729048 3.783692 5.337184 5.128543 6.460855 6.013947 6.133836 3.721742 2.443505 2.977110 0.000000 2.909298 6.163303 8.454743 8.095731 3.046891 2.222999 2.966327 2.789748 3.469352 3.796378 3.000836 4.602531 3.492288 1.103739 5.205028 7.429663 3.937313 2.295498 2.509815 3.772401 4.324185 4.098376 4.144743 3.662678 2.190820 3.656508 3.777737 5.112621 5.081406 5.105451 4.367700 3.708707 3.833031 1.783025 0.000000 2.779298 4.971810 7.161569 7.122487 3.530504 2.216906 4.117540 3.545256 4.488002 2.955516 3.425672 4.924079 2.837917 1.106529 4.317476 6.271565 5.138722 3.793661 3.607088 4.263153 5.048662 5.344075 3.399769 2.350820 2.694528 4.394501 3.721557 5.651791 5.440235 5.060336 3.840086 3.219322 2.647926 1.789351 1.791811 0.000000 2.778398 2.173964 4.017545 2.753306 3.477179 3.965912 4.690685 4.793323 4.701003 2.177517 4.440360 2.976532 4.011047 5.153495 1.116147 2.687790 5.181788 5.525218 5.825347 4.952955 4.067017 5.733649 2.496322 3.079636 5.082126 5.229067 4.180528 3.982508 2.852267 2.383550 3.550370 5.090461 3.982635 5.997424 5.650223 5.058846 0.000000 2.801570 2.144861 4.193061 3.066283 4.095495 3.343205 5.117448 4.326863 4.794738 2.181959 5.083363 4.204000 2.734410 4.529595 1.110700 2.861466 5.886717 5.766295 5.298103 4.251735 4.318987 5.819858 3.067045 2.528222 5.387039 6.049681 4.961142 5.301855 4.033057 3.857490 2.208076 3.737788 2.555844 5.124583 5.318984 4.428569 1.786822 0.000000 6.164523 2.487850 1.019303 3.255370 6.944938 7.068648 8.441113 8.425914 8.743601 4.717273 7.049093 6.707973 6.666050 7.578760 3.953308 2.048628 9.015011 8.964472 9.258473 8.621387 8.338436 9.842272 4.523015 4.640488 7.402804 7.920428 6.213702 7.479209 7.030027 5.722893 6.559623 7.606215 5.874603 8.291659 8.239270 6.851281 4.421249 4.530556 0.000000 6.973435 3.200068 1.019779 2.578900 7.846574 7.837889 9.256492 9.041008 9.330309 5.649570 8.229425 7.430381 7.230470 8.594428 4.481025 2.099613 9.802946 9.908383 9.966869 9.045062 8.757716 10.390165 5.654918 5.701914 8.664886 9.092558 7.490014 8.249606 7.512515 6.474722 6.877382 8.135003 6.536014 9.245823 9.330920 8.002745 4.761192 4.793679 1.740830 0.000000 6.262781 3.294992 2.544755 1.017957 6.989050 7.264925 8.221413 8.123300 8.115025 5.298478 7.744073 6.228794 6.797362 8.387020 3.838966 2.109403 8.609248 9.078866 9.175599 8.022074 7.321621 9.077541 5.414122 5.783200 8.392803 8.485760 7.195044 7.020610 6.004595 5.388795 6.146285 7.758924 6.464483 9.105991 9.033752 8.087638 3.555010 4.067890 3.540119 2.523186 0.000000 4.866149 2.690619 3.281274 1.016289 5.731837 5.745124 6.823330 6.487199 6.538905 4.131970 6.710689 5.127355 5.245313 6.997559 2.597097 2.095238 7.295630 7.687392 7.553053 6.315175 5.740231 7.482077 4.521694 4.693513 7.304150 7.502298 6.366528 6.054274 4.762189 4.488888 4.499917 6.187620 5.077252 7.665481 7.670276 6.853559 2.284179 2.563726 4.109325 3.562387 1.742784 0.000000 C12H26N4 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 0 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,9,7,8,15,10,16,5,6,3,4,2,1/E:(1,2,3,4)(6,7)(11,12)(13,14)/CRV:10.3,15.2/rA:42NN2NNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s5;s5;s6;s6;s2s10;s2s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8531674 0.2637337 0.2435802 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= 11026 NPrTT= 54370 LenC2= 10169 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.16D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -690.468274241377 -690.633887206399 -0.165612965022 -690.841470830947 -0.207583624548 -690.186035269650 0.655435561297 -690.835242472774 -0.649207203124 -690.916185934613 -0.080943461839 -690.916250216342 -0.000064281729 -690.916339188397 -0.000088972055 -690.916347665311 -0.000008476914 -690.916505873101 -0.000158207791 -690.916506424594 -0.000000551493 -690.916506325048 0.000000099546 -690.916506553915 -0.000000228867 -690.916506575024 -0.000000021109 -690.916506575773 -0.000000000749 -690.916506575865 -0.000000000092 -690.916506575869 -0.000000000005 -690.916506576 17 6.872740352164e+02 -4.047609397274e+03 1.449034038057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 402653184 MDV= 147602484 LenX= 147602484 LenY= 147557099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738125. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.97D+02 7.29D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 3.85D+01 1.73D+00. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 9.98D-02 4.53D-02. 126 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 3.90D-05 6.66D-04. 51 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 2.13D-09 4.41D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 9.55D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.010 -4.021 145.097 -1.326 0.542 142.561 290.353 -10.706 226.661 -9.793 2.418 244.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3128.200S Thu Oct 5 10:00:36 2017 -14.00377 -13.99374 -13.96257 -13.94495 -9.98417 -9.92548 -9.92451 -9.89653 -9.89254 -9.87828 -9.87778 -9.87568 -9.86917 -9.86758 -9.86689 -9.86670 -0.87920 -0.81704 -0.78545 -0.77367 -0.71326 -0.70787 -0.65483 -0.62955 -0.60600 -0.59875 -0.59183 -0.55668 -0.52749 -0.51014 -0.50178 -0.48060 -0.46987 -0.44040 -0.42108 -0.41606 -0.41349 -0.40042 -0.38226 -0.37814 -0.36922 -0.36222 -0.35709 -0.35203 -0.34036 -0.32928 -0.32553 -0.32077 -0.31887 -0.31181 -0.30709 -0.29899 -0.29300 -0.28936 -0.27721 -0.27017 -0.26286 -0.24974 -0.24505 -0.21373 -0.18219 -0.17013 -0.13522 0.02342 0.05251 0.07855 0.08873 0.09336 0.10066 0.10790 0.11299 0.11316 0.11643 0.12181 0.12779 0.12942 0.13566 0.13957 0.14304 0.14708 0.15377 0.15632 0.16238 0.16401 0.16830 0.17289 0.18153 0.18598 0.19205 0.19572 0.19842 0.20199 0.20664 0.21094 0.21712 0.22636 0.23029 0.24144 0.25376 0.25788 0.26327 0.26900 0.27587 0.28849 0.29224 0.29669 0.30377 0.30991 0.31983 0.32770 0.33652 0.35175 0.35348 0.36348 0.36905 0.37415 0.38024 0.38559 0.39058 0.40528 0.40708 0.41744 0.42247 0.42503 0.43281 0.44228 0.44783 0.45905 0.46589 0.47155 0.48076 0.49184 0.50598 0.51205 0.51594 0.51999 0.53995 0.55421 0.56294 0.56840 0.57946 0.59440 0.61050 0.64381 0.66173 0.70049 0.71401 0.72915 0.74183 0.77274 0.78363 0.78585 0.86686 0.88422 0.88949 0.91758 0.93339 0.94174 0.94807 0.95545 0.96417 0.98374 0.98573 0.99605 1.01353 1.02280 1.02510 1.06993 1.07880 1.09358 1.10054 1.10940 1.11842 1.12287 1.14526 1.15888 1.16590 1.17218 1.18667 1.20786 1.21229 1.22256 1.24149 1.25527 1.27643 1.30459 1.33030 1.34164 1.37407 1.39066 1.41103 1.43382 1.46209 1.51280 1.54637 1.63401 22.39832 22.49311 22.56814 22.58426 22.60237 22.64908 22.67133 22.67398 22.68440 22.69457 22.70933 22.72593 31.43246 31.49824 31.57419 31.60841 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 N N N N 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 H H H -0.208818 -0.092564 -0.634196 -0.654498 0.364128 0.369881 -0.452760 -0.454978 -0.435911 -0.392697 -0.752746 -0.750267 -0.779843 -0.756612 -0.491926 0.199391 0.204244 0.195444 0.202396 0.209275 0.208862 0.198199 0.211188 0.211053 0.233554 0.212445 0.210357 0.199182 0.221580 0.224859 0.218314 0.214406 0.222438 0.208569 0.214250 0.218962 0.206103 0.231651 0.316604 0.289524 0.306235 0.334719 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 N N N N C C C C C C C C C C C C -0.208818 -0.092564 -0.028069 -0.013544 0.364128 0.369881 -0.053072 -0.043308 -0.028851 0.029545 -0.096389 -0.104645 -0.124685 -0.114831 -0.054171 0.199391 0.00000 7.02481699e-01 -5.27250078e-02 -7.07081859e-01 1.95010032e+02 -4.02118509e+00 1.45096644e+02 -1.32590529e+00 5.41792355e-01 1.42561126e+02 -4.0066 -0.0007 -0.0006 -0.0005 3.6773 16.3033 27.3416 39.6711 51.5873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0137 39.5675 51.3371 69.5873 110.0377 128.7903 169.4264 195.2022 205.1294 230.2324 240.7360 261.1781 273.0324 282.8609 305.7967 312.3919 324.8422 339.3215 362.0177 385.3343 389.7727 392.8450 399.2578 407.6369 441.3145 443.9643 470.8497 476.7478 488.1370 520.5876 563.3298 575.2775 580.7748 651.0016 681.3139 740.6900 785.6014 794.5680 830.8140 880.8921 888.4771 894.3387 898.2566 906.2315 947.3189 964.1049 971.7156 987.3500 997.4241 1000.7183 1022.3271 1034.3123 1049.7332 1071.3782 1092.2755 1099.4903 1120.1926 1133.4900 1165.5591 1181.0686 1189.1646 1193.0141 1224.9037 1227.7517 1251.9025 1260.7840 1289.8934 1305.4551 1318.5438 1331.5281 1334.6871 1344.4357 1360.7981 1366.2354 1374.2291 1384.1609 1390.6686 1404.6878 1449.9485 1456.2622 1459.9712 1461.5674 1466.0640 1467.6998 1470.8137 1475.3864 1478.2052 1484.4387 1490.3611 1491.5740 1498.7866 1601.1621 1615.9493 1672.3053 2896.1078 2967.0162 2967.6647 2969.4831 2971.6233 2974.4617 2979.2437 2981.2669 2983.9758 2989.0997 3023.8263 3030.6332 3049.2568 3050.4001 3058.5374 3062.6400 3071.3933 3076.0170 3078.4888 3083.0329 3089.2218 3096.6010 3518.0522 3545.1110 3666.1479 3690.6702 3.9420 3.5235 3.2317 2.3124 3.3379 3.1784 2.9973 1.2376 3.3284 1.8308 1.9935 1.1493 1.1623 2.0654 1.6279 2.4142 2.8751 1.5595 1.5242 1.8190 1.7407 2.2000 2.2202 1.3418 2.0666 1.2931 2.5656 2.2937 2.5027 3.0103 1.9646 2.3320 1.8808 3.6615 4.8282 2.1194 1.9921 1.4798 1.6080 2.3161 3.2440 2.1235 1.7213 1.7670 1.7488 1.9920 1.3691 1.5810 2.6686 1.3349 1.6533 1.4884 3.2162 1.6629 1.4952 1.7688 3.3778 2.1939 2.5619 2.0774 2.4365 1.8916 1.7599 1.6759 2.0792 2.1882 1.5136 1.2492 1.1944 1.5265 1.3762 1.4776 1.2563 1.2148 1.2484 1.2042 1.2068 4.2993 1.0678 1.0605 1.0811 1.0605 1.0677 1.0580 1.0663 1.0739 1.0631 1.0665 1.0569 1.0547 1.0644 1.2217 1.2739 3.6643 1.0624 1.0599 1.0746 1.0567 1.0546 1.0363 1.0451 1.0409 1.0519 1.0621 1.1015 1.0980 1.1034 1.0983 1.0990 1.0975 1.0980 1.0984 1.0996 1.0995 1.0998 1.0979 1.0450 1.0453 1.1014 1.1023 0.0017 0.0033 0.0050 0.0066 0.0238 0.0311 0.0507 0.0278 0.0825 0.0572 0.0681 0.0462 0.0511 0.0974 0.0897 0.1388 0.1787 0.1058 0.1177 0.1591 0.1558 0.2000 0.2085 0.1314 0.2371 0.1502 0.3351 0.3072 0.3514 0.4807 0.3673 0.4547 0.3738 0.9143 1.3205 0.6851 0.7244 0.5505 0.6540 1.0589 1.5088 1.0007 0.8183 0.8550 0.9246 1.0909 0.7617 0.9081 1.5642 0.7876 1.0181 0.9382 2.0881 1.1246 1.0510 1.2599 2.4973 1.6607 2.0506 1.7073 2.0301 1.5863 1.5558 1.4884 1.9199 2.0494 1.4838 1.2543 1.2234 1.5946 1.4444 1.5736 1.3707 1.3360 1.3891 1.3593 1.3751 4.9981 1.3226 1.3250 1.3577 1.3348 1.3521 1.3428 1.3591 1.3773 1.3687 1.3847 1.3832 1.3826 1.4087 1.8454 1.9599 6.0377 5.2499 5.4973 5.5762 5.4900 5.4869 5.4021 5.4652 5.4507 5.5186 5.5909 5.9342 5.9421 6.0445 6.0211 6.0572 6.0651 6.1025 6.1232 6.1397 6.1573 6.1836 6.2025 7.6204 7.7399 8.7218 8.8463 4.2814 0.5400 0.3598 0.3059 2.0926 2.5526 0.5325 0.3213 1.7143 3.0060 3.7946 0.5875 0.1661 0.6460 1.0035 0.0369 22.8182 0.3479 52.5117 23.8434 24.6931 0.3794 6.3591 118.2800 13.3333 170.4810 13.5724 10.7319 2.2958 4.9007 147.9091 23.3576 85.7857 15.7134 85.9834 4.8602 1.9371 3.1435 2.5536 0.7831 9.8259 1.0407 0.7042 2.7267 3.8883 16.0905 3.1730 5.5050 11.1769 1.3491 4.8461 5.4310 9.3373 0.8451 14.9483 7.9656 23.6486 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