Gaussian 09 GINC-KIMIK2034 CBGUSER 000290112 EM64L-G09RevD.01 12-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 228.11739999999986 0 1 AuxInfo=1/0/N:14,15,17,13,11,9,8,10,16,12,7,6,4,5,1,2,3/E:(1,2)/CRV:9.3,14.1/rA:35OOOOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s6s8;s1s3s8;s1s9;s2s3;s4s11;s12;s12;s5s6s7;s7;s8;s9;s10;s11;s13;s13;s6;s14;s14;s14;s15;s15;s15;s4;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18257.inp" -scrdir="/scratch/" chk=000290112.chk nprocshared=4 mem=7GB #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 000290112 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 10 11 8 12 10 12 13 31 16 9 16 24 16 17 32 9 10 18 11 19 20 13 21 14 15 22 23 25 26 27 28 29 30 33 34 35 1.4252 1.4616 1.4301 1.4619 1.4226 1.4536 1.4294 0.9849 1.2199 1.477 1.427 1.0195 1.4151 1.483 1.0186 1.5558 1.5583 1.1049 1.5537 1.1275 1.1002 1.5284 1.1222 1.5133 1.5132 1.105 1.1103 1.0973 1.0979 1.1043 1.0966 1.0987 1.0994 1.1093 1.103 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 10 13 9 9 16 16 16 17 2 2 2 9 9 10 6 6 6 8 8 11 1 1 1 3 3 8 1 1 1 9 9 13 2 2 2 3 3 14 4 4 4 11 11 22 12 12 12 25 25 26 12 12 12 28 28 29 5 5 6 7 7 7 33 33 34 1 2 3 4 6 6 6 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 17 17 17 17 17 17 11 12 12 31 16 24 24 17 32 32 9 10 18 10 18 18 8 11 19 11 19 19 3 8 20 8 20 20 9 13 21 13 21 21 3 14 15 14 15 15 11 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 6 7 7 33 34 35 34 35 35 110.2107 110.8839 111.7462 109.844 117.3276 114.9758 119.2568 116.64 118.9716 113.9891 109.6945 105.2692 105.4301 105.3016 114.2364 116.4896 108.6128 114.496 109.2823 103.6875 109.9322 110.6439 109.8198 107.2803 105.8949 105.0238 106.7964 121.7474 105.2405 105.937 106.2986 117.4121 110.4045 110.719 104.4084 110.0505 107.5087 110.5689 107.6743 115.9539 109.7689 109.4663 103.0986 111.9284 111.7121 110.4962 111.5152 111.1191 111.6194 108.1948 106.6668 107.508 111.7648 110.8207 111.0177 108.46 107.3004 107.2937 121.8874 123.533 114.5558 110.3192 108.7203 112.9413 107.8325 107.5715 109.329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 12 12 12 8 8 8 12 12 12 10 10 10 31 31 31 16 16 16 24 24 24 9 9 24 24 17 17 32 32 16 16 16 32 32 32 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 6 6 6 8 8 8 19 19 19 1 1 1 9 9 9 21 21 21 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 11 11 11 8 8 8 12 12 12 10 10 10 12 12 12 13 13 13 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 8 20 9 13 21 9 10 18 3 14 15 1 8 20 2 14 15 11 22 23 8 11 19 8 11 19 5 7 5 7 5 6 5 6 33 34 35 33 34 35 6 11 19 6 11 19 6 11 19 1 3 20 1 3 20 1 3 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 93.9534 -19.6677 -151.0851 29.5396 154.5722 -87.5993 102.0597 -10.7871 -134.4974 16.3154 -102.3643 130.5038 -105.5921 9.4736 140.0219 -15.8525 102.4738 -129.9238 -63.0081 60.217 177.8326 -146.7608 97.9089 -26.8318 65.291 -50.0393 -174.78 8.9032 -169.383 155.4404 -22.8458 14.2874 -167.4583 157.1933 -24.5524 -31.0633 -149.1159 89.355 -175.7859 66.1615 -55.3675 140.0892 -97.7482 20.5657 -107.085 15.0775 133.3914 21.9869 144.1495 -97.5366 117.673 0.8554 -120.3369 1.769 -115.0486 123.7591 -125.9551 117.2273 -3.965 91.5748 -25.934 -154.1139 -26.587 -144.0957 87.7244 -144.4075 98.0837 -30.0961 83.9837 -37.7809 -162.2928 -158.8837 79.3517 -45.1603 -30.8543 -152.6188 82.8692 -168.4407 -47.639 72.3599 76.7324 -162.4659 -42.467 -46.1763 74.6254 -165.3757 78.5973 -160.2985 -41.167 -169.4175 -48.3132 70.8182 -45.0017 76.1026 -164.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8657 LenP2D= 28239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.97D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00098 0.00205 0.00312 0.00475 0.00553 0.00617 0.00737 0.00776 0.00915 0.01077 0.01265 0.01476 0.03165 0.03576 0.03780 0.04399 0.04753 0.04812 0.04967 0.05038 0.05307 0.05578 0.05791 0.05830 0.05847 0.05856 0.05893 0.06077 0.06227 0.07048 0.07585 0.07690 0.08971 0.09092 0.09451 0.09820 0.11180 0.11509 0.11684 0.13941 0.14427 0.15362 0.15706 0.15861 0.15927 0.15967 0.15979 0.16017 0.16023 0.16058 0.16098 0.16229 0.16299 0.16550 0.18274 0.19487 0.21241 0.21852 0.22085 0.22289 0.22355 0.25129 0.25402 0.25847 0.26971 0.29647 0.30899 0.31059 0.31714 0.31875 0.32607 0.32769 0.32816 0.33046 0.33146 0.33382 0.33413 0.33457 0.33600 0.33677 0.33726 0.33858 0.33895 0.33945 0.34020 0.34134 0.34167 0.35132 0.36879 0.39125 0.40051 0.41168 0.41958 0.43469 0.44443 0.44744 0.50466 0.88914 RFO step: Lambda=-4.99026944D-08. 1 2 3 0.00220285 0.00000348 0.00000000 0.00000342 0.00000232 0.00000232 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 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 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 2.77235 2.84788 2.78417 2.80127 2.75057 2.83217 2.76987 1.87519 2.39978 2.76435 2.65153 1.93030 2.63418 2.77041 1.92790 2.93718 2.95841 2.08553 2.92210 2.08254 2.07980 2.88135 2.09115 2.88260 2.89853 2.09658 2.08358 2.08432 2.08497 2.08251 2.08528 2.08518 2.08606 2.08192 2.09051 2.09057 1.87021 1.89762 1.91778 1.87602 2.11159 2.05678 2.11429 2.11512 2.09702 2.07095 1.88222 1.81748 1.94931 1.82936 1.96948 2.00418 1.95394 1.96970 1.87912 1.75828 1.92224 1.98011 1.97563 1.84954 1.85283 1.85164 1.88485 2.05334 1.78819 1.86255 1.89547 2.07877 1.90957 1.91780 1.83338 1.88930 1.93296 1.90888 1.89370 1.99838 1.93311 1.93678 1.84565 1.92465 1.92328 1.89865 1.92032 1.92091 1.92052 1.90027 1.89857 1.90290 1.92199 1.92004 1.92983 1.90268 1.89637 1.89235 2.13280 2.15014 2.00025 1.87162 1.94695 1.94722 1.89725 1.89757 1.90187 1.70817 -0.31409 -2.51032 0.67621 2.87368 -1.34290 2.37337 0.43639 -1.73627 -0.40936 -2.44723 1.63180 -1.96911 0.05191 2.26807 0.21097 2.23539 -1.85685 -0.91361 1.23015 -2.99705 -1.93260 2.38136 0.18260 1.24320 -0.72602 -2.92478 0.01051 -3.12955 3.11676 -0.02330 -0.00634 3.13370 -3.13286 0.00718 0.00496 -2.07052 2.08099 3.13170 1.05621 -1.07546 2.81478 -1.37088 0.72468 -1.53952 0.55800 2.65356 0.65340 2.75092 -1.43671 1.80932 -0.29544 -2.40615 -0.16586 -2.27061 1.90186 -2.33690 1.84153 -0.26918 1.34016 -0.70874 -2.93414 -0.74604 -2.79494 1.26284 -2.79962 1.43466 -0.79074 1.13392 -1.01686 -3.11317 -3.13958 0.99283 -1.10347 -0.91802 -3.06880 1.11808 3.12125 -1.06788 1.02956 1.13276 -3.05637 -0.95893 -0.99647 1.09759 -3.08816 1.14404 -3.04160 -0.95191 -3.13547 -1.03792 1.05177 -0.99797 1.09957 -3.09392 -0.00004 0.00003 -0.00007 -0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00005 -0.00025 -0.00022 -0.00033 0.00024 0.00000 0.00001 -0.00001 0.00007 -0.00001 0.00000 0.00005 0.00003 0.00001 -0.00003 0.00019 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00009 0.00029 0.00009 0.00005 -0.00005 -0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00008 0.00021 -0.00001 0.00004 -0.00015 -0.00010 0.00006 -0.00007 0.00001 0.00014 -0.00003 0.00033 -0.00010 -0.00008 -0.00004 -0.00008 0.00000 0.00001 0.00000 0.00007 0.00004 -0.00005 -0.00005 -0.00002 -0.00005 0.00022 0.00019 -0.00030 -0.00004 0.00001 -0.00004 0.00006 -0.00004 -0.00001 0.00002 0.00010 -0.00014 0.00010 -0.00003 0.00001 -0.00004 0.00003 -0.00005 0.00000 0.00001 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0.00014 -0.00006 -0.00007 -0.00016 -0.00013 0.00018 -0.00011 0.00002 0.00016 -0.00011 0.00017 -0.00001 -0.00005 -0.00003 0.00004 -0.00010 -0.00002 -0.00004 -0.00005 0.00009 -0.00001 0.00001 0.00005 -0.00004 0.00015 0.00011 -0.00018 -0.00008 -0.00004 -0.00001 -0.00003 0.00009 -0.00003 0.00001 0.00011 -0.00013 0.00003 -0.00001 0.00004 -0.00004 0.00004 -0.00009 -0.00001 0.00001 0.00000 0.00004 0.00012 -0.00004 -0.00008 -0.00003 0.00009 -0.00013 0.00001 0.00003 0.00004 -0.00019 -0.00024 -0.00008 0.00020 0.00028 0.00024 -0.00074 -0.00074 -0.00065 0.00107 0.00094 0.00096 0.00048 0.00054 0.00042 -0.00104 -0.00100 -0.00115 0.00072 0.00080 0.00079 -0.00357 -0.00363 -0.00353 0.00038 0.00033 0.00043 -0.00005 -0.00024 -0.00414 -0.00433 -0.00072 -0.00053 -0.00275 -0.00255 0.00182 0.00178 0.00176 0.00382 0.00378 0.00376 -0.00031 -0.00014 -0.00019 -0.00024 -0.00008 -0.00012 -0.00053 -0.00036 -0.00041 0.00032 0.00014 0.00018 0.00019 0.00002 0.00006 0.00042 0.00025 0.00029 -0.00015 -0.00014 -0.00023 -0.00009 -0.00008 -0.00017 -0.00025 -0.00024 -0.00032 -0.00051 -0.00054 -0.00059 -0.00051 -0.00053 -0.00058 -0.00044 -0.00046 -0.00051 0.00124 0.00122 0.00111 0.00114 0.00112 0.00101 0.00135 0.00133 0.00122 0.00032 0.00030 0.00029 0.00036 0.00034 0.00033 0.00031 0.00030 0.00029 2.77228 2.84790 2.78384 2.80105 2.75034 2.83239 2.76981 1.87519 2.39977 2.76437 2.65158 1.93031 2.63414 2.77038 1.92791 2.93715 2.95869 2.08554 2.92215 2.08254 2.07980 2.88135 2.09116 2.88262 2.89851 2.09660 2.08358 2.08430 2.08499 2.08251 2.08530 2.08517 2.08605 2.08192 2.09052 2.09056 1.87018 1.89794 1.91784 1.87588 2.11159 2.05672 2.11423 2.11511 2.09700 2.07100 1.88234 1.81752 1.94944 1.82930 1.96941 2.00402 1.95381 1.96988 1.87901 1.75831 1.92241 1.97999 1.97580 1.84953 1.85278 1.85161 1.88488 2.05324 1.78817 1.86251 1.89542 2.07887 1.90956 1.91781 1.83343 1.88926 1.93312 1.90900 1.89352 1.99830 1.93307 1.93677 1.84563 1.92474 1.92325 1.89866 1.92042 1.92078 1.92055 1.90026 1.89861 1.90286 1.92203 1.91996 1.92982 1.90269 1.89637 1.89239 2.13292 2.15009 2.00017 1.87159 1.94704 1.94709 1.89726 1.89760 1.90191 1.70798 -0.31433 -2.51040 0.67641 2.87396 -1.34266 2.37263 0.43565 -1.73692 -0.40829 -2.44630 1.63276 -1.96862 0.05245 2.26849 0.20994 2.23439 -1.85800 -0.91289 1.23096 -2.99626 -1.93618 2.37773 0.17907 1.24359 -0.72570 -2.92435 0.01046 -3.12979 3.11263 -0.02762 -0.00706 3.13317 -3.13561 0.00463 0.00678 -2.06874 2.08275 3.13552 1.05999 -1.07170 2.81447 -1.37103 0.72448 -1.53976 0.55792 2.65344 0.65287 2.75056 -1.43712 1.80964 -0.29529 -2.40597 -0.16567 -2.27060 1.90192 -2.33647 1.84178 -0.26889 1.34001 -0.70889 -2.93437 -0.74613 -2.79503 1.26268 -2.79987 1.43442 -0.79106 1.13340 -1.01740 -3.11375 -3.14009 0.99229 -1.10406 -0.91846 -3.06926 1.11757 3.12250 -1.06666 1.03066 1.13391 -3.05525 -0.95792 -0.99511 1.09892 -3.08695 1.14436 -3.04130 -0.95161 -3.13511 -1.03758 1.05210 -0.99766 1.09986 -3.09364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.009312 0.002203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.092962e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 10 11 8 12 10 12 13 31 16 9 16 24 16 17 32 9 10 18 11 19 20 13 21 14 15 22 23 25 26 27 28 29 30 33 34 35 1.4671 1.507 1.4733 1.4824 1.4555 1.4987 1.4657 0.9923 1.2699 1.4628 1.4031 1.0215 1.3939 1.466 1.0202 1.5543 1.5655 1.1036 1.5463 1.102 1.1006 1.5247 1.1066 1.5254 1.5338 1.1095 1.1026 1.103 1.1033 1.102 1.1035 1.1034 1.1039 1.1017 1.1063 1.1063 -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 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 10 8 10 13 9 9 16 16 16 17 2 2 2 9 9 10 6 6 6 8 8 11 1 1 1 3 3 8 1 1 1 9 9 13 2 2 2 3 3 14 4 4 4 11 11 22 12 12 12 25 25 26 12 12 12 28 28 29 5 5 6 7 7 7 33 33 34 1 2 3 4 6 6 6 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 17 17 17 17 17 17 11 12 12 31 16 24 24 17 32 32 9 10 18 10 18 18 8 11 19 11 19 19 3 8 20 8 20 20 9 13 21 13 21 21 3 14 15 14 15 15 11 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 6 7 7 33 34 35 34 35 35 107.1552 108.7256 109.8805 107.4878 120.9853 117.845 121.14 121.1876 120.1505 118.6564 107.8434 104.1338 111.687 104.8145 112.8431 114.8309 111.9524 112.8553 107.6659 100.7421 110.1365 113.4517 113.1954 105.971 106.1591 106.0911 107.9937 117.648 102.4558 106.7161 108.6024 119.1049 109.4102 109.8819 105.0449 108.2491 110.7507 109.371 108.5011 114.4986 110.7588 110.9693 105.7482 110.2746 110.1958 108.7846 110.026 110.06 110.0377 108.8776 108.7799 109.0282 110.1218 110.0103 110.5708 109.0154 108.6541 108.4236 122.2004 123.1937 114.6059 107.236 111.552 111.5676 108.7045 108.7226 108.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 12 12 12 8 8 8 12 12 12 10 10 10 31 31 31 16 16 16 24 24 24 9 9 24 24 17 17 32 32 16 16 16 32 32 32 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 6 6 6 8 8 8 19 19 19 1 1 1 9 9 9 21 21 21 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 11 11 11 8 8 8 12 12 12 10 10 10 12 12 12 13 13 13 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 8 20 9 13 21 9 10 18 3 14 15 1 8 20 2 14 15 11 22 23 8 11 19 8 11 19 5 7 5 7 5 6 5 6 33 34 35 33 34 35 6 11 19 6 11 19 6 11 19 1 3 20 1 3 20 1 3 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 97.8709 -17.9961 -143.8307 38.7441 164.6497 -76.9424 135.9841 25.0033 -99.481 -23.4548 -140.2161 93.4955 -112.8215 2.9742 129.9509 12.0878 128.0784 -106.3897 -52.346 70.4825 -171.7184 -110.7299 136.4419 10.4622 71.2302 -41.5981 -167.5778 0.6024 -179.3098 178.5775 -1.3347 -0.3635 179.5477 -179.4998 0.4115 0.2844 -118.6323 119.232 179.4332 60.5165 -61.6191 161.2751 -78.5459 41.5208 -88.208 31.9711 152.0378 37.437 157.616 -82.3172 103.6662 -16.9273 -137.8624 -9.5029 -130.0964 108.9685 -133.8944 105.5121 -15.423 76.7857 -40.6079 -168.1139 -42.7449 -160.1385 72.3556 -160.4064 82.2 -45.306 64.9687 -58.2619 -178.3713 -179.8844 56.8849 -63.2244 -52.5987 -175.8293 64.0613 178.8347 -61.185 58.9893 64.9026 -175.117 -54.9428 -57.0933 62.887 -176.9387 65.5487 -174.271 -54.5404 -179.649 -59.4687 60.262 -57.1797 63.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.11739999999986 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3.704341 5.864904 3.995660 6.847367 6.622961 0.000000 6.670549 6.989121 8.143909 7.464614 2.854798 3.727366 1.466038 5.894606 4.981358 6.799908 6.089191 8.264475 6.056354 9.313374 8.855857 2.491758 0.000000 3.296841 2.142513 3.102390 5.771234 3.713098 2.661328 4.381859 1.103618 2.228366 2.262726 3.370017 3.008740 4.688906 4.387101 3.354470 3.403748 5.533926 0.000000 3.365510 2.559951 4.239938 4.405449 2.351660 2.081535 3.908823 2.193090 1.102034 3.402183 2.227538 3.943260 3.140922 4.594875 4.983675 2.532555 4.943635 2.720874 0.000000 2.064529 3.315349 2.078362 4.946080 5.550451 3.517262 5.449523 2.293732 3.206187 1.100584 3.250800 3.207898 4.355396 4.449825 3.777662 4.785167 6.850227 2.553637 4.209980 0.000000 2.135334 2.666954 3.129927 2.662339 4.712199 3.438206 5.688704 2.703994 2.180121 2.767200 1.106586 3.246675 2.167255 3.342168 4.735205 4.512668 6.947790 3.784056 2.482358 3.793708 0.000000 2.659713 5.011152 5.043322 2.131488 4.459076 2.707914 4.168191 4.086356 2.907719 3.906974 2.174424 5.734183 1.109460 6.254987 7.014316 3.655798 5.452951 4.777629 3.552054 4.308845 3.090292 0.000000 3.407379 4.790281 5.384854 2.059457 4.272165 3.306954 4.825519 4.324775 2.949402 4.528348 2.168248 5.673359 1.102582 5.858797 7.078914 3.968160 5.907575 5.157931 3.058709 5.264357 2.533359 1.798444 0.000000 2.764049 4.270275 4.553183 4.264467 3.255693 1.021469 2.542455 2.900250 2.139891 3.115054 2.715806 5.147551 3.013598 6.189838 6.021552 2.120029 4.007632 3.054105 2.990584 3.169942 3.778756 2.428531 3.565812 0.000000 4.686022 3.402525 2.755185 6.172352 7.861674 6.711889 9.006329 4.448292 5.382994 4.087466 4.938608 2.166964 6.202885 1.102972 2.810289 7.802324 10.262961 5.166126 5.634566 4.832164 4.188122 6.980382 6.703830 6.962361 0.000000 4.994667 2.693923 3.428951 6.316978 6.914807 6.279151 8.446722 4.096327 4.861109 4.383319 4.748564 2.167655 6.062326 1.103316 2.855647 7.128943 9.551899 4.759473 4.766458 5.303885 3.897406 6.912315 6.302832 6.780699 1.794804 0.000000 3.683227 2.674997 2.673912 4.672457 6.624939 5.548737 7.859821 3.669134 4.139827 3.515589 3.506932 2.166396 4.661022 1.102015 3.514628 6.606677 9.097626 4.621934 4.290232 4.512752 2.576358 5.559112 5.029877 5.887715 1.792651 1.795709 0.000000 5.479289 2.784452 3.427273 7.709001 6.853689 6.248563 8.139669 3.813874 5.152299 4.252828 5.618199 2.175976 7.134394 2.814847 1.103484 6.983922 9.173571 3.858636 5.222580 4.764338 5.215463 7.680189 7.538086 6.685271 3.130169 2.652862 3.831582 0.000000 5.104239 3.434211 2.701023 7.503343 7.716788 6.576419 8.605127 4.107754 5.556286 3.857266 5.691257 2.174512 7.157932 2.857753 1.103428 7.565543 9.800361 4.268037 5.946920 4.134619 5.368217 7.633077 7.784895 6.754484 2.650497 3.269758 3.834845 1.796853 0.000000 4.635776 2.704595 2.716221 7.282972 6.324553 5.342183 7.139178 2.999755 4.539814 3.206086 5.112289 2.181993 6.611125 3.519233 1.103895 6.170490 8.250643 2.777160 4.922556 3.374692 5.052860 6.924287 7.190666 5.582327 3.829386 3.838311 4.335740 1.793183 1.790545 0.000000 2.455908 5.146524 4.393364 0.992308 6.413893 4.550514 6.466844 4.668381 4.051745 3.871989 2.567091 5.289728 2.001810 5.372676 6.703006 5.760274 7.817976 5.630929 4.738346 4.394116 2.814332 2.446158 2.875140 4.264874 5.805529 6.213193 4.508860 7.456362 7.032706 6.912694 0.000000 5.037112 6.143470 6.728356 6.061825 3.248197 2.521504 1.020200 4.807461 3.983308 5.290898 4.818169 7.189169 4.760327 8.298481 7.870731 2.100588 2.150483 4.577323 4.415401 5.171165 5.844437 3.954804 4.970814 2.280955 9.128153 8.764051 8.039489 8.419848 8.677881 7.261537 6.218703 0.000000 6.906055 6.777509 8.221054 7.647115 2.348257 3.908256 2.078503 5.866988 4.933304 6.969838 6.141632 8.145459 6.204574 9.117131 8.724923 2.518240 1.101704 5.516600 4.656533 7.160538 6.870010 5.778198 5.912167 4.435555 10.119912 9.232019 8.922321 8.916271 9.730095 8.181720 8.077869 2.999800 0.000000 7.186718 7.805478 8.878759 7.610956 3.608710 4.362021 2.136489 6.702538 5.637944 7.503267 6.561973 9.075482 6.274129 10.052510 9.770204 3.222846 1.106250 6.452720 5.607478 7.560723 7.442895 5.593387 6.048211 4.536012 11.003300 10.320779 9.740396 10.118679 10.697905 9.205973 8.028970 2.555549 1.794219 0.000000 7.257018 7.483783 8.566139 8.328563 3.611567 4.368643 2.136707 6.343282 5.650269 7.226930 6.838345 8.701325 6.925705 9.861566 9.128203 3.226527 1.106283 5.811738 5.682733 7.141375 7.718739 6.278989 6.876973 4.551196 10.775630 10.104807 9.744233 9.448061 10.051120 8.414320 8.595195 2.561863 1.794449 1.800913 0.000000 0.6714319 0.2740607 0.2204689 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8599 LenP2D= 27864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.72D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.013827629241 -875.968847828461 0.044979800780 -876.274265777346 -0.305417948885 -876.247506681892 0.026759095454 -876.353123297304 -0.105616615411 -876.383310466184 -0.030187168881 -876.383983370232 -0.000672904048 -876.384042616885 -0.000059246653 -876.384044822185 -0.000002205300 -876.384126129233 -0.000081307047 -876.384126825622 -0.000000696389 -876.384126750080 0.000000075541 -876.384126965863 -0.000000215782 -876.384126988441 -0.000000022579 -876.384126989168 -0.000000000727 -876.384126989223 -0.000000000055 -876.384126989272 -0.000000000050 -876.384126989 17 8.731483944218e+02 -4.779299588841e+03 1.666063203416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35487662e-01 -6.24902347e-01 -1.50764294e+00 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 8 8 8 8 8 7 7 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 0.008372995 0.017574548 -0.016158008 -0.003444481 -0.021664480 0.011799654 -0.026604143 0.000955950 -0.011182935 -0.008515776 0.023850109 0.011156812 -0.003665444 -0.008888923 0.063028149 0.005912278 0.005519993 0.013884528 -0.000256614 -0.011759926 0.013599667 0.008237608 -0.001265475 -0.001041887 0.005574176 -0.009399955 -0.001027255 -0.000971734 0.003670257 -0.008015566 0.005957608 -0.001149738 0.008684333 -0.004410678 -0.006151184 0.000537863 0.008990931 -0.007879275 0.012598218 -0.003799147 0.006931561 0.012728979 -0.010536785 -0.006582342 0.000368784 0.001598605 0.011922647 -0.067770860 0.002206558 0.010682919 0.002203141 0.004666052 0.007637070 -0.000764296 0.003534604 0.005505862 -0.016822022 0.004196117 -0.004936411 -0.000423911 0.016489759 0.003269944 -0.003430896 0.002445713 -0.007242305 -0.003739172 -0.002349720 -0.003925861 -0.005844157 0.003766966 0.000151470 -0.004224548 -0.004887591 0.000324054 -0.000474870 -0.000044943 -0.004203712 0.001451198 -0.004291983 -0.003864657 0.000392917 -0.000251064 -0.001738496 0.004966280 -0.002493659 0.003302384 0.001536770 0.003449262 0.001085223 -0.002104239 -0.003647463 0.001123894 -0.002660159 -0.003980520 0.002208697 -0.005129960 -0.003244520 -0.000263579 -0.006681318 0.001794727 -0.000739827 -0.000201989 0.000202309 -0.004060431 -0.001239245 0.067770860 0.011823611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.411589108194 -876.411742888299 -0.000153780105 -876.411742575405 0.000000312894 -876.411703776615 0.000038798789 -876.411702808450 0.000000968165 -876.411704360642 -0.000001552191 -876.411704370644 -0.000000010002 -876.411704428164 -0.000000057520 -876.411704428541 -0.000000000377 -876.411704428737 -0.000000000196 -876.411704428707 0.000000000030 -876.411704429 11 8.724286189059e+02 -4.730591933123e+03 1.642138369327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85927 0.94899 0.91237 1.25016 1.07747 1.06801 0.42581 0.30372 0.28694 1.13242 0.85927 0.94556 0.94144 0.93861 1.34600 1.11856 0.16758 0.46388 0.36634 1.13244 0.85924 0.95027 0.91676 1.03688 1.22312 1.14239 0.26922 0.39770 0.32217 1.13236 0.85948 0.94765 0.90772 1.14656 1.12253 1.16544 0.36813 0.41078 0.37662 1.13251 0.85923 0.97043 0.85509 1.27620 1.08294 1.02743 0.45912 0.38155 0.26525 1.15908 0.83126 0.81400 0.71405 0.95956 1.15923 1.01241 0.15002 0.41446 0.21534 1.15909 0.83131 0.81613 0.69929 0.96027 1.15648 1.00641 0.14186 0.42515 0.21870 1.17449 0.81388 0.74767 0.57202 0.82623 0.92974 0.78667 0.03226 0.22181 0.05147 1.17433 0.81403 0.73287 0.58771 0.80150 0.87822 0.92775 -0.01198 0.03319 0.22570 1.17458 0.81400 0.76255 0.51047 0.74138 0.76058 0.97733 0.08089 0.08236 0.17508 1.17447 0.81391 0.74492 0.58561 0.89391 0.90254 0.74693 0.15673 0.03366 0.03651 1.17474 0.81380 0.77732 0.41838 0.77574 0.85835 0.76754 -0.01758 0.05426 0.03962 1.17438 0.81419 0.74331 0.60762 0.85628 0.76477 0.97551 0.09080 0.06249 0.24756 1.17421 0.81426 0.72860 0.68671 0.90901 0.92095 0.89867 0.18125 0.20250 0.16293 1.17423 0.81429 0.72898 0.67914 0.92508 0.87307 0.92498 0.20905 0.13579 0.21044 1.17450 0.81448 0.79312 0.11000 0.84696 0.79769 0.84713 0.08864 0.13816 0.07079 1.17424 0.81445 0.73155 0.69672 0.80483 0.92094 0.96274 0.09890 0.18544 0.21490 0.51467 0.22646 0.50268 0.17797 0.51791 0.24363 0.51209 0.22998 0.51369 0.30345 0.51318 0.25782 0.49557 0.21223 0.50711 0.27150 0.50675 0.26966 0.50819 0.25429 0.50758 0.26734 0.50706 0.26434 0.51037 0.26304 0.48331 0.16086 0.49870 0.21208 0.50255 0.21648 0.51185 0.26465 0.51195 0.26554 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 O O O O O N N 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 -0.265185 -0.279654 -0.250184 -0.437256 -0.309748 -0.429410 -0.414704 -0.156249 -0.163322 -0.079210 -0.089190 0.337835 -0.336910 -0.679099 -0.675046 0.318528 -0.604699 0.258873 0.319354 0.238455 0.257936 0.182862 0.229004 0.292204 0.221389 0.223596 0.237525 0.225082 0.228599 0.226590 0.355832 0.289218 0.280974 0.223500 0.222510 0.00000 4.74444398e-01 -6.95095872e-01 -1.59097734e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2059 -1.7668 -4.0439 4.5748 -86.5042 -114.5051 -101.5142 7.9996 -15.1430 2.0798 14.3370 -13.6639 -0.6730 7.9996 -15.1430 2.0798 47.8680 -62.2232 -6.1229 -12.4889 -13.1563 -20.3977 3.5914 4.1729 -22.9406 6.8367 -3917.8481 -1861.5350 -463.6281 -33.9157 -155.3418 -55.9089 -104.0112 -4.7081 -7.6228 -978.8111 -834.1408 -350.7880 14.1912 15.4862 9.1825 0 -876.4117044 7.771E-9 1.828E-5 10.6591876,-10.15881,-0.5003776,5.9475349,-11.2584694,1.5462517 C01 [X(C10H18N2O5)] 0.4744444 -0.6950959 -1.5909773 @ -0.000028641 -0.000023219 -0.000037969 0.000014903 0.000006216 -0.000053274 0.000017572 0.000029700 0.000001681 0.000021213 0.000004907 -0.000008372 0.000007726 0.000008910 -0.000024414 -0.000033638 -0.000033696 -0.000014547 0.000005326 0.000015446 0.000013390 -0.000040653 -0.000041208 0.000069122 0.000015893 0.000019216 -0.000018509 -0.000012478 0.000040968 -0.000012882 0.000022901 0.000003446 0.000037142 0.000037850 -0.000018128 0.000026726 -0.000025123 -0.000003991 -0.000029567 -0.000015100 0.000013824 -0.000011428 0.000001599 -0.000005917 0.000006803 0.000024474 0.000001594 0.000028514 -0.000016335 -0.000009798 -0.000016520 0.000004892 0.000002611 0.000001449 -0.000002800 0.000000527 0.000000330 0.000004516 -0.000006998 0.000005554 -0.000013633 -0.000005576 0.000002927 0.000010136 0.000013552 0.000003045 -0.000005285 0.000001519 0.000002497 0.000001805 0.000016975 0.000004769 0.000007307 -0.000004866 0.000009953 0.000009909 -0.000000565 0.000010052 0.000009674 0.000000677 0.000003050 0.000002409 -0.000000665 0.000006700 -0.000002961 0.000001540 0.000008731 -0.000003277 -0.000000581 0.000003922 -0.000010514 -0.000017377 0.000004364 -0.000012304 -0.000029498 -0.000017239 -0.000000461 0.000003299 -0.000001566 0.000004993 0.000001610 0.000011744 -0.000001894 0.000015542 -0.000016177 228.11739999999986 AuxInfo=1/0/N:14,15,17,13,11,9,8,10,16,12,7,6,4,5,1,2,3/E:(1,2)/CRV:9.3,14.1/rA:35OOOOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s6s8;s1s3s8;s1s9;s2s3;s4s11;s12;s12;s5s6s7;s7;s8;s9;s10;s11;s13;s13;s6;s14;s14;s14;s15;s15;s15;s4;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290112 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:14,15,17,13,11,9,8,10,16,12,7,6,4,5,1,2,3/E:(1,2)/CRV:9.3,14.1/rA:35OOOOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s6s8;s1s3s8;s1s9;s2s3;s4s11;s12;s12;s5s6s7;s7;s8;s9;s10;s11;s13;s13;s6;s14;s14;s14;s15;s15;s15;s4;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19297.inp" -scrdir="/scratch/" chk=000290112-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 000290112 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000040 0.034718 0.009850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.971001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.6132387812 206 480 206 66 66 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 35 35 35 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 0 228.11739999999986 AuxInfo=1/0/N:14,15,17,13,11,9,8,10,16,12,7,6,4,5,1,2,3/E:(1,2)/CRV:9.3,14.1/rA:35OOOOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s6s8;s1s3s8;s1s9;s2s3;s4s11;s12;s12;s5s6s7;s7;s8;s9;s10;s11;s13;s13;s6;s14;s14;s14;s15;s15;s15;s4;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.225956 0.000000 2.439870 2.365787 0.000000 2.902905 5.221827 4.909413 0.000000 5.095983 4.549068 6.199397 5.995350 0.000000 3.004490 3.731974 4.541234 4.396429 2.341039 0.000000 5.231701 5.844723 6.785704 6.200258 2.343930 2.353853 0.000000 2.422194 1.473321 2.415075 4.798689 3.834215 2.501130 4.639221 0.000000 2.380647 2.447420 3.538413 3.902209 2.838639 1.462831 3.721102 1.554291 0.000000 1.467064 2.397493 1.455537 4.310158 5.098548 3.203158 5.405704 1.565522 2.472046 0.000000 1.507034 2.948032 3.250493 2.461201 4.151226 2.507607 4.760348 2.388061 1.546311 2.393261 0.000000 3.427251 1.482367 1.498721 5.590783 5.971369 4.837111 7.035915 2.402160 3.609758 2.418344 3.657561 0.000000 2.432664 4.446413 4.610543 1.465749 4.545103 3.003777 4.798101 3.818083 2.647560 3.701623 1.524745 5.144482 0.000000 4.129104 2.437307 2.467710 5.606859 6.829697 5.830698 8.100518 3.615529 4.447302 3.552794 4.128117 1.525406 5.451110 0.000000 4.647797 2.482181 2.461246 7.059243 6.690453 5.726970 7.711538 3.239184 4.687913 3.356392 5.026649 1.533836 6.538840 2.572926 0.000000 4.395515 4.584881 5.785910 5.454151 1.269908 1.403129 1.393947 3.522053 2.494397 4.505238 3.704341 5.864905 3.995661 6.847367 6.622962 0.000000 6.670548 6.989121 8.143910 7.464613 2.854798 3.727366 1.466038 5.894606 4.981358 6.799908 6.089191 8.264476 6.056354 9.313373 8.855857 2.491757 0.000000 3.296841 2.142514 3.102390 5.771234 3.713098 2.661328 4.381859 1.103617 2.228366 2.262726 3.370017 3.008741 4.688906 4.387101 3.354470 3.403749 5.533926 0.000000 3.365510 2.559951 4.239938 4.405449 2.351660 2.081534 3.908824 2.193090 1.102034 3.402183 2.227538 3.943260 3.140922 4.594874 4.983674 2.532555 4.943635 2.720874 0.000000 2.064529 3.315349 2.078363 4.946081 5.550450 3.517262 5.449524 2.293732 3.206187 1.100584 3.250801 3.207898 4.355397 4.449825 3.777662 4.785168 6.850228 2.553637 4.209980 0.000000 2.135335 2.666954 3.129928 2.662338 4.712199 3.438205 5.688704 2.703995 2.180121 2.767201 1.106586 3.246675 2.167254 3.342168 4.735205 4.512668 6.947789 3.784056 2.482358 3.793709 0.000000 2.659713 5.011152 5.043322 2.131488 4.459077 2.707914 4.168192 4.086357 2.907720 3.906975 2.174425 5.734184 1.109460 6.254987 7.014317 3.655799 5.452951 4.777630 3.552055 4.308846 3.090292 0.000000 3.407378 4.790281 5.384854 2.059457 4.272165 3.306953 4.825519 4.324775 2.949402 4.528348 2.168248 5.673359 1.102581 5.858796 7.078914 3.968161 5.907575 5.157931 3.058709 5.264357 2.533358 1.798444 0.000000 2.764049 4.270275 4.553184 4.264468 3.255693 1.021468 2.542455 2.900250 2.139891 3.115054 2.715806 5.147552 3.013599 6.189837 6.021552 2.120029 4.007632 3.054105 2.990583 3.169942 3.778756 2.428532 3.565812 0.000000 4.686021 3.402525 2.755184 6.172352 7.861674 6.711889 9.006329 4.448292 5.382994 4.087466 4.938608 2.166963 6.202885 1.102972 2.810289 7.802325 10.262961 5.166126 5.634566 4.832164 4.188122 6.980382 6.703829 6.962361 0.000000 4.994667 2.693923 3.428951 6.316978 6.914807 6.279151 8.446723 4.096327 4.861109 4.383319 4.748564 2.167655 6.062326 1.103316 2.855647 7.128943 9.551899 4.759473 4.766458 5.303885 3.897407 6.912316 6.302832 6.780698 1.794804 0.000000 3.683227 2.674997 2.673912 4.672457 6.624939 5.548737 7.859821 3.669134 4.139827 3.515589 3.506931 2.166395 4.661022 1.102015 3.514628 6.606677 9.097626 4.621934 4.290231 4.512752 2.576359 5.559112 5.029876 5.887715 1.792651 1.795709 0.000000 5.479289 2.784453 3.427273 7.709001 6.853690 6.248564 8.139670 3.813874 5.152299 4.252828 5.618199 2.175976 7.134395 2.814847 1.103483 6.983923 9.173572 3.858637 5.222580 4.764338 5.215464 7.680190 7.538087 6.685271 3.130169 2.652862 3.831582 0.000000 5.104238 3.434211 2.701023 7.503343 7.716787 6.576418 8.605127 4.107754 5.556286 3.857265 5.691256 2.174511 7.157932 2.857753 1.103427 7.565543 9.800360 4.268036 5.946920 4.134618 5.368217 7.633077 7.784894 6.754483 2.650497 3.269757 3.834845 1.796853 0.000000 4.635776 2.704596 2.716221 7.282972 6.324554 5.342184 7.139179 2.999756 4.539815 3.206086 5.112288 2.181993 6.611125 3.519233 1.103895 6.170491 8.250643 2.777160 4.922556 3.374692 5.052861 6.924287 7.190666 5.582327 3.829386 3.838310 4.335740 1.793183 1.790544 0.000000 2.455907 5.146523 4.393364 0.992308 6.413893 4.550513 6.466845 4.668381 4.051745 3.871989 2.567091 5.289727 2.001810 5.372676 6.703006 5.760274 7.817976 5.630929 4.738345 4.394116 2.814331 2.446158 2.875140 4.264874 5.805528 6.213193 4.508860 7.456362 7.032705 6.912694 0.000000 5.037112 6.143469 6.728356 6.061825 3.248196 2.521504 1.020200 4.807460 3.983307 5.290898 4.818169 7.189169 4.760327 8.298480 7.870731 2.100587 2.150483 4.577323 4.415401 5.171165 5.844436 3.954804 4.970814 2.280955 9.128152 8.764051 8.039488 8.419848 8.677879 7.261537 6.218703 0.000000 6.906054 6.777509 8.221054 7.647115 2.348257 3.908256 2.078503 5.866987 4.933304 6.969838 6.141632 8.145459 6.204574 9.117130 8.724923 2.518240 1.101703 5.516600 4.656533 7.160538 6.870009 5.778198 5.912167 4.435555 10.119912 9.232019 8.922321 8.916272 9.730094 8.181721 8.077869 2.999800 0.000000 7.186717 7.805477 8.878759 7.610955 3.608710 4.362021 2.136488 6.702538 5.637943 7.503267 6.561973 9.075482 6.274128 10.052509 9.770203 3.222846 1.106250 6.452719 5.607477 7.560723 7.442894 5.593387 6.048211 4.536012 11.003300 10.320779 9.740395 10.118679 10.697904 9.205972 8.028970 2.555549 1.794219 0.000000 7.257018 7.483783 8.566139 8.328562 3.611566 4.368643 2.136706 6.343281 5.650268 7.226930 6.838344 8.701325 6.925704 9.861566 9.128203 3.226527 1.106283 5.811738 5.682732 7.141375 7.718739 6.278989 6.876973 4.551195 10.775630 10.104806 9.744233 9.448061 10.051119 8.414320 8.595195 2.561863 1.794449 1.800913 0.000000 C10H18N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:14,15,17,13,11,9,8,10,16,12,7,6,4,5,1,2,3/E:(1,2)/CRV:9.3,14.1/rA:35OOOOO1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s6s8;s1s3s8;s1s9;s2s3;s4s11;s12;s12;s5s6s7;s7;s8;s9;s10;s11;s13;s13;s6;s14;s14;s14;s15;s15;s15;s4;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6714320 0.2740607 0.2204689 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= 9591 NPrTT= 48616 LenC2= 8599 LenP2D= 27864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.72D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.043735901257 -875.936439177615 0.107296723642 -876.279422830658 -0.342983653043 -876.283011590996 -0.003588760339 -876.361374138175 -0.078362547179 -876.411081543938 -0.049707405763 -876.411606554061 -0.000525010123 -876.411699801799 -0.000093247738 -876.411711139971 -0.000011338172 -876.411697470515 0.000013669456 -876.411696797267 0.000000673248 -876.411697944519 -0.000001147252 -876.411697976144 -0.000000031625 -876.411698019284 -0.000000043140 -876.411698019558 -0.000000000275 -876.411698019597 -0.000000000039 -876.411698019639 -0.000000000042 -876.411698020 17 8.724286777588e+02 -4.730592055233e+03 1.642138440674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748268. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.24D-15 1.00D-09 XBig12= 1.51D+02 5.27D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.24D-15 1.00D-09 XBig12= 2.68D+01 7.55D-01. 105 vectors produced by pass 2 Test12= 9.24D-15 1.00D-09 XBig12= 8.21D-02 2.51D-02. 105 vectors produced by pass 3 Test12= 9.24D-15 1.00D-09 XBig12= 3.64D-05 5.26D-04. 65 vectors produced by pass 4 Test12= 9.24D-15 1.00D-09 XBig12= 3.48D-09 7.03D-06. 3 vectors produced by pass 5 Test12= 9.24D-15 1.00D-09 XBig12= 2.80D-13 7.08D-08. 1 vectors produced by pass 6 Test12= 9.24D-15 1.00D-09 XBig12= 1.92D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.818 -1.022 124.105 -5.409 1.545 114.873 236.857 3.539 190.063 -5.951 19.372 219.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2323.700S 2018-04-12T17:16:48.000+02:00 -18.78387 -18.78281 -18.78023 -18.75616 -18.72749 -14.03027 -14.02902 -10.02828 -10.01576 -10.01223 -9.97306 -9.96097 -9.95707 -9.94990 -9.92857 -9.89600 -9.89362 -1.00744 -0.95902 -0.95258 -0.92336 -0.91052 -0.85678 -0.83724 -0.73935 -0.71438 -0.67534 -0.64322 -0.63821 -0.61289 -0.56612 -0.55372 -0.54550 -0.53304 -0.52006 -0.49227 -0.46534 -0.45611 -0.44275 -0.42300 -0.41833 -0.41547 -0.40480 -0.40107 -0.39690 -0.37799 -0.36791 -0.36444 -0.36188 -0.35417 -0.35044 -0.34656 -0.34406 -0.33910 -0.32827 -0.31931 -0.29227 -0.28782 -0.27719 -0.24702 -0.23898 -0.22658 -0.22331 -0.21621 -0.21505 -0.20851 0.00577 0.01887 0.02807 0.03838 0.05596 0.07604 0.07680 0.08128 0.08653 0.09488 0.09992 0.10581 0.11494 0.11743 0.12106 0.12698 0.12922 0.13471 0.14260 0.14835 0.15880 0.16454 0.16810 0.17276 0.17718 0.18243 0.18377 0.18696 0.19220 0.19510 0.21034 0.21099 0.22289 0.23226 0.24161 0.24431 0.26074 0.26504 0.27144 0.28142 0.28945 0.30034 0.31301 0.31397 0.32071 0.33111 0.33551 0.33849 0.35527 0.36322 0.37141 0.37492 0.38143 0.38518 0.40001 0.40738 0.41459 0.42612 0.43218 0.45033 0.45732 0.48392 0.49719 0.51004 0.51981 0.54384 0.56071 0.59157 0.60039 0.60728 0.62448 0.64965 0.68640 0.71083 0.73573 0.76491 0.78432 0.79864 0.80617 0.81256 0.82249 0.85073 0.86135 0.86339 0.88100 0.89395 0.90485 0.91401 0.92959 0.94785 0.98188 0.98763 1.00248 1.01131 1.02098 1.03054 1.03613 1.04545 1.05814 1.06699 1.07875 1.08388 1.10312 1.10896 1.12927 1.13300 1.15018 1.16730 1.18325 1.18980 1.20447 1.22866 1.27770 1.29946 1.32654 1.36071 1.41913 1.52723 1.67086 1.68397 1.73537 1.80556 1.86279 22.37587 22.40286 22.46154 22.52319 22.54566 22.56057 22.60140 22.62387 22.64132 22.65502 31.46386 31.49844 41.49222 41.52629 41.54782 41.55264 41.57946 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 O O O O O N N 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 -0.265202 -0.279641 -0.250151 -0.437268 -0.309773 -0.429425 -0.414775 -0.156304 -0.163261 -0.079248 -0.089075 0.337770 -0.336955 -0.679062 -0.675050 0.318613 -0.604693 0.258902 0.319341 0.238453 0.257914 0.182866 0.229006 0.292198 0.221386 0.223592 0.237522 0.225088 0.228601 0.226596 0.355830 0.289226 0.280964 0.223505 0.222509 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 O O O O O N N C C C C C C C C C C -0.265202 -0.279641 -0.250151 -0.081437 -0.309773 -0.137227 -0.125549 0.102597 0.156080 0.159204 0.168839 0.337770 0.074917 0.003438 0.005235 0.318613 0.122285 0.00000 -4.79267987e-01 -7.34019375e-01 1.57202288e+00 1.74818126e+02 -1.02247180e+00 1.24105368e+02 -5.40942799e+00 1.54548644e+00 1.14873214e+02 -11.3361 -6.2507 -0.0008 -0.0007 0.0005 2.8128 19.0003 25.8530 47.2823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9637 25.7718 47.2156 56.0748 69.5861 82.6781 117.2468 127.7075 145.2409 160.5665 171.9844 198.2545 233.0632 241.8253 274.9156 298.6442 310.9050 325.2708 359.6855 391.9307 396.5833 442.8528 453.3256 468.3683 498.9787 545.0974 572.4257 613.7520 624.7148 652.9836 710.4212 729.6511 756.4540 771.3792 779.3390 817.2964 845.1776 902.0521 920.1897 924.1624 934.4121 953.4587 965.0974 977.4002 986.6005 1000.5443 1028.7007 1048.2709 1085.3020 1114.5481 1127.8315 1132.6579 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