Gaussian 09 GINC-KIMIK2075 CBGUSER 000286627 EM64L-G09RevD.01 27-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 228.1652999999999 0 1 AuxInfo=1/0/N:10,11,8,9,17,16,15,14,6,7,13,12,18,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:38O1NN2N2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s6;s7;s8;s9;s4;s12;s12;s13;s14;s15s16;s1s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27865.inp" -scrdir="/scratch/" chk=000286627.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 000286627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 6 7 4 12 18 37 38 8 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 13 14 15 18 16 33 17 34 17 35 36 1.2699 1.3585 1.4774 1.4836 1.3202 1.4434 1.3925 1.0392 1.0247 1.5467 1.1042 1.1 1.5446 1.1083 1.1003 1.5383 1.1098 1.1112 1.5399 1.1076 1.1087 1.1095 1.1084 1.1091 1.1078 1.1066 1.1073 1.4265 1.421 1.4214 1.5141 1.4141 1.0957 1.4138 1.0962 1.4217 1.0974 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 3 18 18 37 2 2 2 8 8 19 2 2 2 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 27 27 28 9 9 9 30 30 31 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 5 2 2 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 7 4 12 37 38 38 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 18 18 16 33 33 17 34 34 17 35 35 16 36 36 5 13 13 115.6238 124.9574 119.383 116.2274 112.3065 118.6778 117.4044 123.7287 111.8821 109.7974 105.5171 110.872 109.551 109.0529 111.0994 108.173 109.0392 111.6403 109.6265 107.1461 113.3405 108.0259 109.0242 110.61 109.8321 105.7053 111.5667 109.3715 109.0506 110.1498 109.7142 106.867 112.0879 110.6965 111.4162 107.8515 107.2251 107.3461 111.5615 110.8538 111.1285 107.6952 107.8572 107.5703 118.2647 121.1692 120.461 118.8179 123.5442 117.6263 119.8958 119.2555 120.8427 120.9758 116.8211 122.1864 120.1693 119.8162 120.0125 119.6707 120.3016 120.0238 122.5875 123.2799 114.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 3 3 3 7 7 7 3 3 3 6 6 6 2 3 3 37 37 38 38 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 14 14 4 4 13 13 12 12 18 18 12 12 15 15 12 12 33 33 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 12 12 18 18 18 18 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 4 4 8 19 20 8 19 20 9 21 22 9 21 22 12 13 14 1 13 1 13 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 18 15 18 16 33 16 33 17 34 17 34 1 5 1 5 17 35 17 35 16 36 16 36 15 36 15 36 173.884 -3.9164 -97.7484 138.7034 21.3153 80.1828 -43.3654 -160.7535 -82.0583 155.0745 38.8733 100.2178 -22.6494 -138.8506 179.1458 140.2903 -43.4207 -176.4734 1.9966 -1.2815 177.1885 62.1673 -174.9045 -60.4914 -174.8922 -51.9639 62.4492 -54.4843 68.4439 -177.143 -178.7292 -56.6151 59.9233 -57.883 64.2311 -179.2306 60.6854 -177.2005 -60.6622 62.774 -176.7638 -57.3884 -58.716 61.7461 -178.8785 -175.0157 -54.5535 64.8219 61.2154 -178.7672 -59.1945 -60.4493 59.5681 179.1408 -177.8232 -57.8058 61.7669 175.303 -5.973 -1.0133 177.7107 -175.025 4.0848 1.183 -179.7072 0.306 178.8495 -178.4937 0.0498 -171.5087 10.0334 7.2295 -171.2284 -0.6335 178.8436 -179.7289 -0.2518 0.2318 179.5148 -178.2323 1.0507 -0.0694 -179.3544 -179.5455 1.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9913 LenP2D= 31590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.87D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00224 0.00235 0.00250 0.00259 0.00589 0.00688 0.00763 0.01031 0.01423 0.01652 0.01791 0.01834 0.01844 0.01855 0.01858 0.01863 0.01872 0.01916 0.03359 0.03524 0.03775 0.04126 0.04524 0.04677 0.04755 0.04863 0.05205 0.05354 0.05370 0.05427 0.05436 0.05449 0.06622 0.07130 0.08044 0.08496 0.09486 0.09623 0.11915 0.12279 0.12870 0.13061 0.14975 0.15853 0.15996 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16008 0.16025 0.16229 0.20623 0.21900 0.21974 0.22068 0.22234 0.22538 0.24239 0.24414 0.24900 0.25081 0.25119 0.25434 0.26934 0.27984 0.28470 0.28637 0.29005 0.30969 0.32452 0.32625 0.32664 0.32684 0.32743 0.32786 0.32797 0.32835 0.32858 0.32888 0.32961 0.33246 0.33706 0.33864 0.33972 0.34087 0.34111 0.34165 0.34402 0.34936 0.37309 0.37758 0.38887 0.40468 0.41569 0.42244 0.42784 0.43521 0.43730 0.44988 0.46566 0.56705 0.71642 0.75853 0.85262 RFO step: Lambda=-2.19287121D-07. 1 2 3 0.00189275 0.00000240 0.00000000 0.00000151 0.00000036 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.40844 2.56218 2.79101 2.79778 2.49196 2.71895 2.60339 1.95866 1.92569 2.92786 2.09318 2.08485 2.92897 2.08914 2.09096 2.91460 2.09387 2.09453 2.91681 2.09257 2.08859 2.08932 2.08763 2.08704 2.09064 2.08671 2.09092 2.71177 2.69383 2.68117 2.87459 2.65527 2.06647 2.65806 2.06949 2.67777 2.07138 2.06952 2.01473 2.15950 2.10896 2.00607 1.98998 2.04985 2.05799 2.17535 1.98344 1.89093 1.85811 1.92006 1.92050 1.88758 1.97686 1.87423 1.88719 1.91969 1.91903 1.88402 1.97809 1.87241 1.91472 1.92057 1.91944 1.85402 1.94274 1.90593 1.90639 1.91960 1.92208 1.86540 1.93900 1.93458 1.94258 1.88451 1.87683 1.88385 1.94603 1.93534 1.94062 1.88082 1.87919 1.87898 2.06938 2.13252 2.08120 2.07043 2.20716 2.00558 2.11002 2.06759 2.10558 2.12550 2.03308 2.12460 2.09627 2.08923 2.09768 2.08295 2.09851 2.10172 2.13575 2.11162 2.03582 -3.13399 0.00921 -1.82349 2.32001 0.29341 1.31655 -0.82313 -2.84973 -1.44509 2.71511 0.68620 1.69818 -0.42480 -2.45371 -3.09851 -3.02894 0.12689 3.13784 -0.00280 -0.00205 3.14049 1.10164 -3.05794 -1.05118 -3.05799 -0.93439 1.07238 -0.98002 1.14358 -3.13284 3.13081 -1.02965 1.00466 -1.05508 1.06765 3.10196 1.01738 3.14010 -1.10877 1.04046 3.13580 -1.05051 -1.05595 1.03938 3.13627 -3.09250 -0.99717 1.09972 1.05191 -3.13541 -1.04547 -1.06284 1.03303 3.12297 -3.11427 -1.01839 1.07155 -3.13100 0.01651 -0.00321 -3.13889 3.13154 -0.00888 0.00427 -3.13615 0.00085 -3.13937 3.13721 -0.00302 3.11963 -0.02290 -0.01625 3.12441 -0.00290 -3.13981 3.13750 0.00059 0.00054 3.13899 3.14070 -0.00404 0.00046 -3.13798 3.13735 -0.00108 0.00008 -0.00001 0.00001 0.00003 -0.00004 -0.00008 -0.00007 -0.00010 0.00003 0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00002 -0.00008 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00006 0.00007 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00007 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 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-0.00010 0.00007 0.00006 -0.00013 0.00001 -0.00009 0.00008 -0.00003 0.00009 -0.00006 0.00010 -0.00010 0.00001 -0.00006 -0.00009 0.00015 -0.00010 0.00008 0.00002 0.00144 -0.00050 -0.00146 -0.00135 -0.00115 0.00042 0.00053 0.00073 -0.00010 0.00018 0.00042 -0.00214 -0.00186 -0.00162 0.00134 -0.00149 -0.00014 -0.00199 -0.00243 0.00108 0.00065 0.00146 0.00157 0.00162 0.00141 0.00152 0.00158 0.00112 0.00123 0.00129 0.00124 0.00112 0.00123 0.00081 0.00069 0.00080 0.00064 0.00052 0.00063 0.00197 0.00189 0.00192 0.00161 0.00153 0.00156 0.00173 0.00165 0.00168 -0.00068 -0.00067 -0.00074 -0.00053 -0.00053 -0.00059 -0.00067 -0.00066 -0.00073 0.00112 0.00026 -0.00019 -0.00104 -0.00081 -0.00064 0.00055 0.00071 -0.00034 -0.00033 0.00042 0.00043 0.00112 0.00155 0.00029 0.00072 -0.00039 -0.00031 -0.00056 -0.00048 0.00051 0.00014 0.00050 0.00013 -0.00014 0.00023 -0.00022 0.00015 2.40858 2.56219 2.79098 2.79786 2.49190 2.71878 2.60318 1.95832 1.92575 2.92790 2.09322 2.08486 2.92915 2.08912 2.09098 2.91466 2.09385 2.09456 2.91685 2.09253 2.08860 2.08937 2.08763 2.08705 2.09063 2.08673 2.09091 2.71186 2.69386 2.68126 2.87454 2.65517 2.06648 2.65800 2.06950 2.67784 2.07139 2.06952 2.01494 2.15953 2.10871 2.00596 1.98963 2.05003 2.05836 2.17478 1.98339 1.89097 1.85831 1.91998 1.92066 1.88730 1.97706 1.87386 1.88746 1.91957 1.91918 1.88386 1.97811 1.87274 1.91454 1.92046 1.91941 1.85399 1.94266 1.90586 1.90642 1.91957 1.92211 1.86551 1.93899 1.93463 1.94251 1.88443 1.87691 1.88388 1.94600 1.93534 1.94073 1.88085 1.87920 1.87887 2.06919 2.13279 2.08110 2.07050 2.20723 2.00545 2.11003 2.06750 2.10566 2.12547 2.03317 2.12454 2.09637 2.08912 2.09769 2.08289 2.09842 2.10187 2.13565 2.11171 2.03583 -3.13254 0.00871 -1.82495 2.31866 0.29226 1.31697 -0.82260 -2.84900 -1.44519 2.71529 0.68662 1.69604 -0.42666 -2.45533 -3.09716 -3.03043 0.12674 3.13585 -0.00523 -0.00097 3.14114 1.10310 -3.05638 -1.04955 -3.05657 -0.93287 1.07396 -0.97890 1.14481 -3.13155 3.13205 -1.02853 1.00589 -1.05426 1.06834 3.10276 1.01802 3.14062 -1.10814 1.04244 3.13769 -1.04859 -1.05434 1.04091 3.13782 -3.09077 -0.99552 1.10139 1.05123 -3.13608 -1.04621 -1.06337 1.03250 3.12238 -3.11493 -1.01906 1.07081 -3.12988 0.01676 -0.00340 -3.13993 3.13074 -0.00952 0.00482 -3.13543 0.00051 -3.13970 3.13762 -0.00259 3.12075 -0.02136 -0.01595 3.12513 -0.00328 -3.14012 3.13695 0.00011 0.00105 3.13912 3.14120 -0.00392 0.00032 -3.13774 3.13713 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000023 0.008608 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.420442e-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 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 6 7 4 12 18 37 38 8 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 13 14 15 18 16 33 17 34 17 35 36 1.2745 1.3558 1.4769 1.4805 1.3187 1.4388 1.3777 1.0365 1.019 1.5494 1.1077 1.1033 1.5499 1.1055 1.1065 1.5423 1.108 1.1084 1.5435 1.1073 1.1052 1.1056 1.1047 1.1044 1.1063 1.1042 1.1065 1.435 1.4255 1.4188 1.5212 1.4051 1.0935 1.4066 1.0951 1.417 1.0961 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 3 3 6 2 3 18 18 37 2 2 2 8 8 19 2 2 2 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 27 27 28 9 9 9 30 30 31 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 5 2 2 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 7 4 12 37 38 38 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 18 18 16 33 33 17 34 34 17 35 35 16 36 36 5 13 13 115.4353 123.7301 120.8345 114.9395 114.0177 117.4477 117.9139 124.6383 113.6428 108.3424 106.4621 110.0113 110.0366 108.1504 113.2658 107.3857 108.1279 109.99 109.9522 107.9467 113.336 107.2811 109.7053 110.0407 109.9758 106.2274 111.3109 109.2017 109.228 109.9847 110.127 106.8794 111.0967 110.8434 111.3017 107.9746 107.5342 107.9368 111.4994 110.8871 111.1894 107.7633 107.6694 107.6575 118.5668 122.1844 119.2439 118.6268 126.4612 114.9112 120.8952 118.4641 120.6406 121.7822 116.4871 121.7307 120.1075 119.7039 120.1881 119.3441 120.2357 120.4199 122.3692 120.9872 116.6436 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 3 3 3 7 7 7 3 3 3 6 6 6 2 3 3 37 37 38 38 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 14 14 4 4 13 13 12 12 18 18 12 12 15 15 12 12 33 33 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 12 12 18 18 18 18 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 4 4 8 19 20 8 19 20 9 21 22 9 21 22 12 13 14 1 13 1 13 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 18 15 18 16 33 16 33 17 34 17 34 1 5 1 5 17 35 17 35 16 36 16 36 15 36 15 -179.5643 0.5274 -104.4783 132.9268 16.8112 75.4329 -47.162 -163.2776 -82.7977 155.5641 39.3163 97.2988 -24.3394 -140.5872 -177.5313 -173.5452 7.2702 179.7851 -0.1604 -0.1177 179.9368 63.1195 -175.2072 -60.228 -175.2097 -53.5364 61.4428 -56.1509 65.5224 -179.4983 179.3823 -58.9948 57.5629 -60.4514 61.1716 177.7293 58.2916 179.9145 -63.5277 59.6141 179.6679 -60.1896 -60.5015 59.5523 179.6948 -177.1872 -57.1334 63.0091 60.2698 -179.6456 -59.9009 -60.8964 59.1881 178.9329 -178.4343 -58.3497 61.395 -179.393 0.9457 -0.1839 -179.8453 179.4242 -0.5088 0.2449 -179.6881 0.049 -179.8728 179.7486 -0.1731 178.7414 -1.3123 -0.9308 179.0155 -0.1659 -179.8979 179.7656 0.0336 0.031 179.8506 179.9487 -0.2317 0.0264 -179.7928 179.7572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 228.1652999999999 AuxInfo=1/0/N:10,11,8,9,17,16,15,14,6,7,13,12,18,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:38O1NN2N2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s6;s7;s8;s9;s4;s12;s12;s13;s14;s15s16;s1s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.126034 0.000000 5.294753 1.358533 0.000000 4.216707 2.274599 1.320203 0.000000 2.335884 4.075734 3.564363 2.506056 0.000000 7.352520 1.477408 2.400902 3.602125 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7.495726 2.454216 1.418814 2.811170 0.000000 5.069086 5.495582 4.142853 3.789552 5.204345 6.268308 6.438903 7.004899 6.979298 6.317191 8.168864 2.462396 2.848420 1.405110 2.437190 0.000000 4.187177 6.311789 4.988012 4.286377 4.929391 7.285499 7.018568 8.067363 7.408415 7.419279 8.425241 2.847879 2.468545 2.445360 1.406582 1.417013 0.000000 1.274493 5.130487 4.336796 3.027350 1.377656 6.555298 4.986817 7.434156 4.984412 7.272201 5.448340 2.639632 1.521165 3.911645 2.478940 4.363615 3.804517 0.000000 8.337779 2.106637 3.186825 4.264571 6.271743 1.107662 2.753712 2.191343 3.273242 3.531954 4.529134 5.462647 6.684949 5.759568 7.887880 7.126210 8.092698 7.089715 0.000000 7.967605 2.078951 2.400909 3.707851 6.204741 1.103257 3.436037 2.188378 4.209287 2.808500 5.654345 4.559030 5.939812 4.460754 6.946420 5.748064 6.883426 6.704801 1.790378 0.000000 7.173827 2.095775 3.335186 3.749725 4.896603 2.622455 1.105526 2.929917 2.189991 3.870332 2.804975 5.172447 6.063157 5.974144 7.434418 7.358378 8.006021 6.008059 2.635990 3.673769 0.000000 5.463262 2.106102 2.680847 2.472513 3.232237 3.382374 1.106488 3.879422 2.190224 4.249555 2.787445 3.821702 4.486155 4.867319 5.871961 6.162319 6.594296 4.316339 3.770946 4.164149 1.788952 0.000000 9.730245 3.450759 4.297989 5.491938 7.757238 2.155965 4.231179 1.108031 5.314689 2.185821 6.388656 6.513445 7.854380 6.485825 8.931957 7.767444 8.910872 8.460709 2.447512 2.525228 3.767836 4.917873 0.000000 8.765350 2.800798 3.886089 4.798430 6.667997 2.187938 3.039716 1.108377 4.321097 2.185248 5.136895 6.003929 7.183842 6.321277 8.391738 7.671246 8.618215 7.532502 2.536443 3.101788 2.350182 3.560103 1.772745 0.000000 6.979135 2.779012 3.692145 3.986383 4.813880 3.304777 2.181171 4.468637 1.107340 5.593741 2.185616 5.291804 6.045094 6.152762 7.385252 7.468032 8.016559 5.893698 2.760708 3.963827 2.525625 3.098800 5.043496 4.328118 0.000000 5.215952 2.767675 3.092150 2.806790 3.120856 3.911858 2.179952 5.126264 1.105236 5.849502 2.185864 3.969781 4.458145 5.066849 5.804425 6.276143 6.595898 4.163490 3.834510 4.393221 3.096407 2.540500 5.933980 5.079533 1.777208 0.000000 8.689646 3.493026 3.522007 4.616846 7.133921 2.850685 4.675193 2.197447 5.981118 1.105618 7.212204 5.169724 6.538049 4.764333 7.352128 5.852813 7.077968 7.467031 3.836266 2.627943 4.684528 4.943421 2.544125 3.110160 6.054548 6.238871 0.000000 9.334251 4.112647 4.519275 5.441253 7.618909 3.539121 4.839594 2.193569 6.305524 1.104726 7.252752 6.197217 7.441359 6.062951 8.365774 7.181611 8.268781 8.136085 4.366185 3.823622 4.504080 4.987117 2.533783 2.517665 6.461488 6.797175 1.787918 0.000000 7.552790 2.820137 2.962294 3.720666 5.892124 2.857775 3.606429 2.199122 5.093078 1.104414 6.109549 4.465204 5.670917 4.494139 6.642201 5.683493 6.663897 6.354401 3.882417 3.166205 3.628362 3.565239 3.111586 2.561942 5.451716 5.401135 1.782659 1.786515 0.000000 7.316962 4.210529 5.229815 5.172926 5.058566 4.908345 2.825214 5.471839 2.204089 6.493843 1.106317 6.539268 7.002234 7.653083 8.415722 8.952451 9.296597 6.405479 4.513233 5.860399 2.623948 3.153756 6.152353 4.817621 2.552913 3.114093 7.280310 7.092649 6.178864 0.000000 6.577422 4.714083 5.427325 5.133649 4.527454 5.601912 3.518694 6.533215 2.194790 7.505787 1.104241 6.325613 6.561814 7.526467 7.910275 8.712896 8.888294 5.808781 5.185037 6.347595 3.818371 3.802482 7.234157 6.105137 2.531743 2.527561 8.126449 8.269399 7.117923 1.785692 0.000000 5.648611 4.197171 4.817310 4.319632 3.473548 5.332751 2.817615 6.017050 2.200295 6.709197 1.106469 5.514012 5.677681 6.801368 7.058323 7.975639 8.093207 4.849090 5.238682 6.155547 3.172952 2.595861 6.898901 5.499064 3.112131 2.552635 7.428189 7.393653 6.126289 1.786422 1.784611 0.000000 5.879178 3.675889 2.405503 2.725178 5.083347 4.194350 4.886644 4.914436 5.628734 4.337096 6.986142 2.171132 3.451065 1.093527 3.904626 2.176309 3.441032 4.802219 5.101947 3.615648 5.672801 4.860191 5.617499 5.677655 5.957223 5.167007 3.836196 5.292107 3.882398 7.606494 7.643120 6.996504 0.000000 2.340637 6.863595 5.719826 4.612945 3.949595 8.113911 7.132959 8.958251 7.271367 8.481468 7.943695 3.427722 2.144365 3.905732 1.095128 3.443892 2.190443 2.579098 8.800405 7.959815 8.167434 6.523958 9.921492 9.282931 8.052468 6.378675 8.391078 9.326190 7.582920 8.901649 8.279283 7.410884 4.999016 0.000000 6.134893 6.124840 4.795893 4.673024 6.283124 6.692849 7.209231 7.347651 7.813143 6.561745 9.076529 3.451908 3.944533 2.168454 3.433171 1.096126 2.184369 5.459242 7.575856 6.037469 8.068274 7.008526 8.003279 8.116462 8.213112 7.155358 5.936627 7.372298 6.050933 9.817864 9.635886 8.942597 2.505602 4.358871 0.000000 4.804634 7.392141 6.059635 5.381443 5.872776 8.325384 8.113325 9.081417 8.485018 8.366122 9.482000 3.943014 3.457008 3.439209 2.174670 2.186038 1.095144 4.653268 9.140388 7.871545 9.098029 7.674471 9.898383 9.659652 9.084766 7.647798 7.964709 9.178219 7.625589 10.369122 9.914275 9.126142 4.349823 2.534054 2.522701 0.000000 3.228799 3.351738 2.978087 1.818700 1.036476 4.824854 2.947126 5.698076 3.024522 5.810504 3.588108 2.554341 2.575398 3.953208 3.975479 4.970723 4.985837 2.070888 5.258196 5.204729 3.961379 2.325197 6.725489 5.669706 4.006877 2.412531 6.188567 6.684895 4.981638 4.473129 4.160701 3.113486 4.441016 4.454361 5.997370 6.017362 0.000000 2.543135 5.061077 4.795561 3.610170 1.019031 6.524389 4.335627 7.356054 4.037753 7.503164 3.949091 4.011865 3.397608 5.431992 4.534074 6.190357 5.820660 2.061745 6.831928 6.973927 5.212042 3.627590 8.388617 7.175548 5.060716 3.430039 7.954494 8.301923 6.626596 4.884285 4.234641 3.151017 6.093218 4.579741 7.275936 6.708285 1.820271 0.000000 0.5248398 0.2631593 0.1864021 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 55716 LenC2= 9847 LenP2D= 31415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.64D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -800.116289361019 -799.484415728966 0.631873632052 -800.115163931722 -0.630748202756 -800.455027039610 -0.339863107888 -800.422499357641 0.032527681969 -800.514578936417 -0.092079578776 -800.528351374898 -0.013772438481 -800.529100560388 -0.000749185490 -800.529245785220 -0.000145224832 -800.529268041780 -0.000022256560 -800.529383693788 -0.000115652007 -800.529379354936 0.000004338852 -800.529384475497 -0.000005120561 -800.529384557407 -0.000000081910 -800.529384591174 -0.000000033767 -800.529384622177 -0.000000031003 -800.529384622790 -0.000000000613 -800.529384622861 -0.000000000071 -800.529384622875 -0.000000000015 -800.529384623 19 7.965549325846e+02 -4.489655771130e+03 1.579603038741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84822050e+00 7.33233567e-01 -1.21661102e+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 36 37 38 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004339351 -0.001188246 -0.001634930 0.001653870 0.001700510 0.002564911 0.003817016 0.001537618 -0.003853445 0.007047062 0.000984841 -0.014865832 -0.011770240 -0.008689779 0.017494572 -0.007607285 -0.003661702 -0.001009774 -0.002679357 0.001152238 -0.001954614 0.005485718 -0.000546869 0.001187171 -0.000132801 0.002797585 0.001003883 -0.003955143 -0.003917188 0.001029188 0.001291803 0.001716891 0.002139200 0.003252460 0.002977056 0.000456100 -0.007016968 0.000688375 -0.000318175 -0.004962528 -0.000374787 0.000322481 0.003711021 -0.000961214 -0.002055734 0.000888451 -0.001749236 0.002788822 0.002978336 -0.000492096 0.000444781 0.014077875 0.005515342 0.003624686 0.000000762 0.001681896 0.001204958 0.000822725 0.000536191 -0.003678436 -0.001247850 0.002036470 -0.001658302 -0.001552861 -0.001045335 0.002214124 -0.001336331 0.000201860 -0.000015874 -0.000729402 -0.000359902 -0.000983757 0.000194308 -0.000338384 0.000208404 0.001473814 -0.001832273 -0.000129721 0.001851236 0.000882870 0.002082204 -0.000328771 0.001827876 -0.000964352 0.002116785 -0.000737770 -0.002137685 -0.000772701 0.000233341 -0.000009752 0.000015553 -0.001352543 0.000156075 0.000491179 0.000366113 -0.000536112 -0.000281930 -0.000163303 0.000955889 -0.000202091 0.000572127 -0.000577800 0.000388638 -0.000771440 0.000627703 0.000641199 0.000543444 0.000740776 -0.000811079 -0.000214230 -0.001967875 -0.002473124 0.000443652 -0.002893759 0.017494572 0.003621322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.538174315602 -800.538243683769 -0.000069368167 -800.538237823083 0.000005860686 -800.538244167075 -0.000006343992 -800.538382443298 -0.000138276222 -800.538382391219 0.000000052078 -800.538382612261 -0.000000221041 -800.538382783912 -0.000000171652 -800.538382857852 -0.000000073940 -800.538382858523 -0.000000000671 -800.538382858909 -0.000000000386 -800.538382858930 -0.000000000021 -800.538382858937 -0.000000000007 -800.538382859 13 7.965651404610e+02 -4.479293322670e+03 1.574416214985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85922 0.97036 0.85790 1.15041 1.04747 1.18092 0.34331 0.39038 0.36436 1.15929 0.83100 0.83471 0.69178 0.90487 1.16075 0.96811 0.01842 0.40455 0.09890 1.16006 0.82994 0.91314 0.86322 0.85016 0.83782 1.11875 -0.01806 0.25983 0.22259 1.15974 0.83023 0.87498 0.84600 0.91200 0.92695 1.06700 0.06761 0.34474 0.21773 1.15916 0.83116 0.82641 0.75702 0.98072 1.14076 1.01360 0.18962 0.51892 0.24110 1.17434 0.81421 0.73829 0.62519 0.88201 0.91259 0.83749 0.12432 0.11124 0.13969 1.17432 0.81421 0.73650 0.62963 0.93885 0.91264 0.78486 0.17900 0.11911 0.06894 1.17431 0.81430 0.72725 0.60507 0.88797 0.84452 0.92039 0.14074 0.04479 0.18595 1.17429 0.81430 0.72638 0.60823 0.93185 0.85416 0.87113 0.19814 0.09726 0.07947 1.17425 0.81441 0.72527 0.68097 0.89431 0.89019 0.92202 0.16977 0.16897 0.22517 1.17425 0.81440 0.72445 0.68554 0.91293 0.92497 0.86605 0.20971 0.22849 0.12924 1.17440 0.81390 0.76241 0.39134 0.83490 0.80793 0.92652 -0.00473 0.19814 -0.04386 1.17436 0.81390 0.75252 0.48962 0.92335 0.79361 0.88271 -0.10834 0.21840 -0.04527 1.17435 0.81409 0.75265 0.52724 0.93897 0.77811 0.90711 0.05246 0.23699 0.11861 1.17440 0.81401 0.75602 0.56671 0.93072 0.74268 0.93401 0.11709 0.21320 0.08409 1.17443 0.81413 0.75652 0.53069 0.91664 0.75701 0.92716 -0.02784 0.23592 0.12799 1.17440 0.81415 0.75432 0.53303 0.93752 0.76611 0.90603 0.13626 0.23128 -0.00608 1.17456 0.81404 0.79136 0.22867 0.84579 0.74340 0.88881 0.05787 0.17118 0.13394 0.51416 0.26785 0.51042 0.25401 0.51401 0.27733 0.50907 0.25186 0.51185 0.27511 0.51391 0.28658 0.51345 0.28192 0.51181 0.24894 0.50984 0.27700 0.51050 0.26995 0.50958 0.26160 0.51038 0.27957 0.50983 0.25948 0.51017 0.27866 0.51261 0.22779 0.50759 0.20973 0.51591 0.25891 0.51561 0.25412 0.46591 0.14498 0.49173 0.20223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296838 -0.072380 -0.037467 -0.246976 -0.658470 -0.359370 -0.358065 -0.345314 -0.355203 -0.665318 -0.670029 0.139058 0.105147 -0.300565 -0.332940 -0.212646 -0.247018 0.150373 0.217996 0.235574 0.208653 0.239067 0.213043 0.199502 0.204634 0.239244 0.213160 0.219550 0.228820 0.210050 0.230688 0.211162 0.259595 0.282679 0.225182 0.230268 0.389111 0.306041 0.00000 2.95600323e+00 -5.04510757e-01 -1.32462438e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5134 -1.2823 -3.3669 8.3326 -101.7584 -111.5518 -110.0759 5.2923 14.9730 -0.3201 6.0369 -3.7564 -2.2805 5.2923 14.9730 -0.3201 43.0985 -59.7244 -74.0115 21.1301 -36.5690 -81.7272 51.6685 -31.1889 -14.4331 19.5818 -4624.1116 -905.9094 -2093.3620 251.1152 328.5506 220.7023 -475.5399 319.2540 -480.6191 -1007.2787 -1268.2587 -516.2966 -195.5937 63.9011 139.4454 0 -800.5383829 4.639E-9 3.674E-5 4.4883102,-2.7928205,-1.6954897,3.9346969,11.1320603,-0.2380234 C01 [X(C13H20N4O1)] 2.9560032 -0.5045108 -1.3246244 @ -0.000049598 0.000027720 0.000063236 -0.000010751 -0.000071447 -0.000040461 -0.000052734 0.000038944 0.000010787 -0.000033703 0.000036526 0.000040035 -0.000054428 0.000057375 -0.000128850 -0.000014143 0.000027506 0.000050507 -0.000042691 0.000022281 -0.000010848 0.000017145 0.000015894 -0.000023924 0.000021218 0.000047062 -0.000017468 -0.000000144 -0.000005049 -0.000002139 0.000004166 -0.000018520 -0.000004540 0.000131718 -0.000023634 -0.000134227 0.000093104 0.000039096 0.000027531 -0.000062146 -0.000003250 0.000000453 -0.000067299 -0.000009605 -0.000004609 0.000058310 -0.000004244 0.000044096 -0.000016998 0.000014272 0.000013094 0.000072241 -0.000086542 -0.000047334 -0.000013102 -0.000003372 -0.000019600 0.000014564 0.000013917 -0.000009464 -0.000008569 -0.000004096 -0.000006871 0.000015934 -0.000028701 0.000031078 0.000000575 -0.000034245 0.000011409 0.000012290 -0.000005610 0.000012832 -0.000006004 -0.000015678 -0.000000057 0.000004639 0.000006551 0.000010261 -0.000002001 -0.000011998 -0.000014243 -0.000003712 -0.000007775 0.000002013 0.000000356 0.000002555 0.000006155 -0.000001060 -0.000002506 0.000000125 -0.000002641 0.000004777 0.000010065 0.000005343 0.000013958 0.000011711 0.000009894 -0.000011524 0.000007659 -0.000006313 -0.000002395 -0.000002010 0.000000494 0.000005089 -0.000007002 -0.000002014 0.000001028 0.000008008 -0.000058909 -0.000013500 0.000091911 0.000046969 -0.000010862 0.000020680 228.1652999999999 AuxInfo=1/0/N:10,11,8,9,17,16,15,14,6,7,13,12,18,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:38O1NN2N2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s6;s7;s8;s9;s4;s12;s12;s13;s14;s15s16;s1s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000286627 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:10,11,8,9,17,16,15,14,6,7,13,12,18,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:38O1NN2N2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s6;s7;s8;s9;s4;s12;s12;s13;s14;s15s16;s1s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28650.inp" -scrdir="/scratch/" chk=000286627-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 000286627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000053 0.096121 0.027980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.966241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.7736139596 220 512 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:10,11,8,9,17,16,15,14,6,7,13,12,18,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:38O1NN2N2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s6;s7;s8;s9;s4;s12;s12;s13;s14;s15s16;s1s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396741 0.000000 5.604421 1.355846 0.000000 4.298750 2.255010 1.318690 0.000000 2.324283 4.386400 3.931371 2.681774 0.000000 7.826444 1.476941 2.395787 3.589089 5.857670 0.000000 6.175313 1.480522 2.501913 2.734247 3.920744 2.571940 0.000000 8.696893 2.533227 3.401218 4.512823 6.722032 1.549357 3.299419 0.000000 6.061474 2.531226 3.315718 3.307225 3.820782 3.495110 1.549946 4.543265 0.000000 8.500457 3.111328 3.455208 4.458518 6.772712 2.583116 4.027055 1.542338 5.446300 0.000000 6.339551 3.885348 4.688888 4.449223 4.116758 4.823083 2.554144 5.620332 1.543507 6.529117 0.000000 3.772106 3.549343 2.313788 1.438806 2.992875 4.707317 4.172158 5.581862 4.648277 5.241320 5.740791 0.000000 2.436094 4.723879 3.625043 2.470628 2.468080 6.006670 5.024674 6.879465 5.272224 6.539525 6.097929 1.435005 0.000000 4.901694 4.090789 2.739103 2.507432 4.413517 4.900376 5.070794 5.683717 5.680105 5.125771 6.923552 1.425517 2.467797 0.000000 2.781811 5.977818 4.766307 3.761722 3.718822 7.158740 6.406399 7.997163 6.659629 7.497491 7.495725 2.454216 1.418814 2.811169 0.000000 5.069086 5.495582 4.142854 3.789552 5.204345 6.268308 6.438904 7.004899 6.979299 6.317191 8.168864 2.462397 2.848420 1.405110 2.437189 0.000000 4.187177 6.311789 4.988012 4.286377 4.929391 7.285499 7.018568 8.067362 7.408415 7.419279 8.425240 2.847879 2.468546 2.445359 1.406582 1.417012 0.000000 1.274492 5.130487 4.336796 3.027350 1.377655 6.555299 4.986817 7.434156 4.984412 7.272202 5.448340 2.639633 1.521166 3.911645 2.478941 4.363615 3.804518 0.000000 8.337779 2.106637 3.186825 4.264571 6.271743 1.107662 2.753711 2.191343 3.273243 3.531954 4.529134 5.462647 6.684948 5.759569 7.887880 7.126211 8.092698 7.089715 0.000000 7.967604 2.078951 2.400908 3.707850 6.204741 1.103257 3.436036 2.188378 4.209288 2.808500 5.654345 4.559030 5.939812 4.460754 6.946419 5.748064 6.883426 6.704801 1.790378 0.000000 7.173826 2.095775 3.335186 3.749724 4.896603 2.622456 1.105526 2.929917 2.189991 3.870332 2.804974 5.172447 6.063156 5.974144 7.434417 7.358379 8.006020 6.008058 2.635990 3.673769 0.000000 5.463262 2.106102 2.680846 2.472513 3.232237 3.382374 1.106488 3.879422 2.190224 4.249556 2.787445 3.821701 4.486154 4.867319 5.871960 6.162320 6.594296 4.316339 3.770945 4.164148 1.788951 0.000000 9.730245 3.450759 4.297988 5.491938 7.757237 2.155964 4.231178 1.108030 5.314689 2.185821 6.388656 6.513444 7.854379 6.485826 8.931956 7.767445 8.910871 8.460708 2.447511 2.525228 3.767836 4.917872 0.000000 8.765350 2.800799 3.886089 4.798431 6.667998 2.187938 3.039716 1.108377 4.321098 2.185248 5.136896 6.003929 7.183842 6.321278 8.391738 7.671247 8.618215 7.532503 2.536443 3.101787 2.350183 3.560103 1.772744 0.000000 6.979135 2.779013 3.692145 3.986384 4.813880 3.304778 2.181171 4.468637 1.107341 5.593741 2.185616 5.291804 6.045094 6.152763 7.385253 7.468032 8.016559 5.893698 2.760708 3.963827 2.525625 3.098800 5.043496 4.328119 0.000000 5.215951 2.767675 3.092150 2.806790 3.120857 3.911859 2.179953 5.126265 1.105236 5.849503 2.185863 3.969781 4.458145 5.066850 5.804425 6.276143 6.595898 4.163490 3.834511 4.393221 3.096407 2.540500 5.933980 5.079533 1.777208 0.000000 8.689646 3.493026 3.522007 4.616845 7.133921 2.850685 4.675193 2.197447 5.981119 1.105619 7.212204 5.169724 6.538049 4.764333 7.352127 5.852813 7.077967 7.467031 3.836266 2.627943 4.684529 4.943421 2.544126 3.110161 6.054549 6.238872 0.000000 9.334251 4.112647 4.519275 5.441252 7.618909 3.539120 4.839594 2.193569 6.305525 1.104726 7.252752 6.197217 7.441359 6.062951 8.365773 7.181611 8.268780 8.136086 4.366185 3.823622 4.504081 4.987118 2.533784 2.517665 6.461489 6.797175 1.787918 0.000000 7.552790 2.820136 2.962293 3.720665 5.892125 2.857774 3.606429 2.199121 5.093078 1.104413 6.109549 4.465204 5.670917 4.494139 6.642200 5.683494 6.663897 6.354401 3.882416 3.166205 3.628362 3.565239 3.111586 2.561942 5.451716 5.401135 1.782659 1.786515 0.000000 7.316962 4.210529 5.229816 5.172927 5.058567 4.908346 2.825214 5.471839 2.204089 6.493844 1.106318 6.539268 7.002234 7.653084 8.415722 8.952451 9.296598 6.405479 4.513233 5.860399 2.623947 3.153756 6.152352 4.817621 2.552913 3.114093 7.280311 7.092650 6.178864 0.000000 6.577422 4.714083 5.427326 5.133650 4.527454 5.601913 3.518695 6.533215 2.194789 7.505788 1.104241 6.325613 6.561814 7.526468 7.910275 8.712896 8.888295 5.808781 5.185037 6.347595 3.818371 3.802482 7.234156 6.105138 2.531744 2.527561 8.126449 8.269400 7.117923 1.785693 0.000000 5.648610 4.197171 4.817310 4.319632 3.473548 5.332751 2.817615 6.017051 2.200295 6.709197 1.106469 5.514012 5.677680 6.801369 7.058323 7.975639 8.093207 4.849090 5.238682 6.155546 3.172951 2.595861 6.898900 5.499064 3.112132 2.552635 7.428190 7.393653 6.126289 1.786423 1.784612 0.000000 5.879177 3.675889 2.405503 2.725177 5.083346 4.194349 4.886643 4.914436 5.628734 4.337097 6.986142 2.171131 3.451064 1.093528 3.904625 2.176310 3.441032 4.802219 5.101947 3.615647 5.672801 4.860191 5.617499 5.677656 5.957223 5.167006 3.836195 5.292107 3.882398 7.606494 7.643120 6.996503 0.000000 2.340637 6.863595 5.719826 4.612945 3.949595 8.113911 7.132959 8.958251 7.271367 8.481468 7.943694 3.427722 2.144365 3.905732 1.095129 3.443892 2.190444 2.579098 8.800405 7.959814 8.167434 6.523957 9.921492 9.282931 8.052468 6.378675 8.391078 9.326189 7.582920 8.901649 8.279283 7.410883 4.999015 0.000000 6.134892 6.124839 4.795893 4.673023 6.283124 6.692849 7.209231 7.347651 7.813143 6.561745 9.076528 3.451908 3.944533 2.168454 3.433170 1.096125 2.184368 5.459242 7.575856 6.037469 8.068274 7.008526 8.003279 8.116462 8.213112 7.155358 5.936627 7.372298 6.050933 9.817864 9.635886 8.942596 2.505603 4.358870 0.000000 4.804635 7.392141 6.059636 5.381443 5.872776 8.325384 8.113325 9.081417 8.485018 8.366122 9.482000 3.943015 3.457008 3.439208 2.174670 2.186037 1.095145 4.653269 9.140389 7.871544 9.098029 7.674471 9.898383 9.659653 9.084766 7.647798 7.964709 9.178219 7.625589 10.369122 9.914276 9.126142 4.349823 2.534055 2.522701 0.000000 3.228798 3.351738 2.978088 1.818701 1.036476 4.824855 2.947126 5.698076 3.024523 5.810505 3.588108 2.554340 2.575398 3.953208 3.975478 4.970723 4.985837 2.070887 5.258196 5.204729 3.961379 2.325197 6.725489 5.669707 4.006877 2.412532 6.188568 6.684895 4.981639 4.473130 4.160702 3.113486 4.441016 4.454360 5.997370 6.017362 0.000000 2.543134 5.061077 4.795561 3.610171 1.019032 6.524390 4.335628 7.356054 4.037753 7.503164 3.949090 4.011865 3.397608 5.431992 4.534074 6.190357 5.820660 2.061744 6.831928 6.973926 5.212041 3.627590 8.388616 7.175549 5.060717 3.430040 7.954494 8.301923 6.626596 4.884285 4.234641 3.151017 6.093218 4.579740 7.275936 6.708286 1.820270 0.000000 C13H20N4O 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 0 228.1652999999999 AuxInfo=1/0/N:10,11,8,9,17,16,15,14,6,7,13,12,18,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:38O1NN2N2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s6;s7;s8;s9;s4;s12;s12;s13;s14;s15s16;s1s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5248398 0.2631594 0.1864021 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= 55716 LenC2= 9847 LenP2D= 31415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.64D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -800.115232622735 -799.482927135178 0.632305487557 -800.106382511927 -0.623455376749 -800.448263396211 -0.341880884283 -800.436717807231 0.011545588980 -800.522097695463 -0.085379888233 -800.537232442463 -0.015134747000 -800.538014549773 -0.000782107310 -800.538172101748 -0.000157551975 -800.538198047086 -0.000025945338 -800.538440381822 -0.000242334736 -800.538431750481 0.000008631341 -800.538441273381 -0.000009522900 -800.538441652216 -0.000000378835 -800.538441675712 -0.000000023495 -800.538441690405 -0.000000014693 -800.538441692051 -0.000000001646 -800.538441692164 -0.000000000112 -800.538441692161 0.000000000002 -800.538441692 19 7.965647397731e+02 -4.479292403562e+03 1.574415608137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908168. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 9.33D+02 2.60D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.00D+02 3.35D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.05D+00 7.08D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.21D-04 2.18D-03. 61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.59D-08 2.74D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.27D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.65D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.922 13.368 196.587 -4.865 13.331 103.656 584.777 9.226 342.525 -25.833 42.210 168.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2705.500S 2018-04-27T16:02:38.000+02:00 -18.70909 -14.08323 -14.07554 -14.02923 -13.98927 -9.98485 -9.95325 -9.95160 -9.94380 -9.91717 -9.91361 -9.91295 -9.90705 -9.90167 -9.90123 -9.90082 -9.89683 -9.89514 -0.99371 -0.92013 -0.86471 -0.80160 -0.77461 -0.73740 -0.72982 -0.68998 -0.67859 -0.65512 -0.64209 -0.58385 -0.56676 -0.56065 -0.54655 -0.51007 -0.50819 -0.49126 -0.47042 -0.45330 -0.44275 -0.43745 -0.42027 -0.41248 -0.40008 -0.39149 -0.38884 -0.38045 -0.37418 -0.37195 -0.36140 -0.34965 -0.34330 -0.33696 -0.33192 -0.32834 -0.32208 -0.31966 -0.31239 -0.30885 -0.30679 -0.30347 -0.29786 -0.25295 -0.22179 -0.20814 -0.20393 -0.19164 -0.18399 -0.09242 -0.05378 -0.00907 0.03062 0.05707 0.06400 0.07371 0.07925 0.08841 0.09823 0.09967 0.10606 0.11258 0.12086 0.12229 0.12796 0.13428 0.14112 0.14501 0.14847 0.15484 0.16040 0.16281 0.16805 0.17514 0.17717 0.18189 0.18530 0.18817 0.19796 0.20126 0.20777 0.21180 0.22857 0.23897 0.24370 0.24735 0.24954 0.25707 0.26881 0.27161 0.27522 0.27842 0.28091 0.28364 0.28798 0.29642 0.30543 0.31203 0.31655 0.32857 0.34052 0.34285 0.34919 0.35526 0.36522 0.37268 0.38082 0.38386 0.38946 0.39606 0.39839 0.40772 0.40981 0.42563 0.43012 0.43549 0.44020 0.44839 0.45014 0.45834 0.47502 0.47608 0.49458 0.51222 0.52953 0.54060 0.55602 0.57813 0.58217 0.60720 0.61390 0.61938 0.63277 0.66085 0.66902 0.68690 0.71388 0.72432 0.73681 0.75009 0.77324 0.79888 0.80891 0.82980 0.85317 0.87493 0.88077 0.90075 0.90907 0.93648 0.94302 0.96295 0.96934 0.97913 0.99835 1.00167 1.02558 1.03449 1.05443 1.06472 1.06504 1.07828 1.08516 1.10376 1.11130 1.12267 1.13807 1.15204 1.15642 1.16538 1.16872 1.21273 1.23603 1.25142 1.30491 1.31528 1.35081 1.37903 1.43236 1.47191 1.48652 1.51283 1.53245 1.71895 22.27716 22.45959 22.49228 22.51640 22.58096 22.58324 22.59700 22.60412 22.63386 22.64894 22.68104 22.69186 22.78314 31.35926 31.50535 31.51918 31.57484 41.58322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296855 -0.072384 -0.037470 -0.246920 -0.658395 -0.359446 -0.358087 -0.345156 -0.355106 -0.665353 -0.670033 0.138910 0.104876 -0.300442 -0.332892 -0.212619 -0.247036 0.150385 0.217987 0.235623 0.208658 0.239070 0.213012 0.199467 0.204626 0.239241 0.213169 0.219549 0.228817 0.210054 0.230682 0.211154 0.259607 0.282706 0.225195 0.230285 0.389086 0.306034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N C C C C C C C C C C C C C -0.296855 -0.072384 -0.037470 -0.246920 0.036726 0.094164 0.089642 0.067323 0.088761 -0.003818 -0.018143 0.138910 0.104876 -0.040834 -0.050186 0.012576 -0.016752 0.150385 0.00000 3.17867723e+00 -7.39132244e-01 -3.11921662e-01 2.81921740e+02 1.33676601e+01 1.96587037e+02 -4.86534234e+00 1.33308528e+01 1.03655846e+02 -10.1848 -0.0006 -0.0004 -0.0002 2.7423 10.5161 15.6090 25.8728 44.6590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6927 25.1704 44.5989 48.9132 67.5881 89.6752 106.1809 117.2135 119.2753 153.9079 185.5903 213.6171 215.2392 236.7113 261.6421 274.4250 305.3974 323.3898 344.4185 385.4947 404.3194 425.6798 460.0301 472.8594 523.1743 537.1180 581.3981 590.2608 602.5872 629.9865 689.5196 725.9689 743.4481 772.1019 773.2830 788.8401 820.3528 847.4076 852.4317 861.6033 884.3630 897.2880 899.6732 928.9451 983.8276 1006.6646 1029.7378 1038.2829 1047.0237 1065.7815 1083.4476 1090.6826 1100.3969 1102.6672 1121.0404 1147.0804 1168.1469 1186.6022 1199.6521 1221.9297 1259.8250 1261.5470 1279.6612 1300.9569 1310.1606 1329.0545 1341.5314 1347.0286 1350.6875 1355.2824 1378.3453 1389.1737 1392.5999 1395.7190 1431.1428 1449.8883 1461.4897 1463.5349 1466.2628 1474.9623 1476.4068 1477.8761 1481.8855 1488.3082 1557.7955 1570.3001 1596.4878 1619.2234 2977.1452 2977.4075 2984.8948 2990.0356 2993.2422 3001.0459 3029.3254 3041.1651 3060.4754 3076.3536 3079.3835 3083.1721 3084.3295 3086.3710 3128.4182 3146.0751 3161.8846 3171.8704 3230.7283 3612.8986 4.7704 3.3419 3.2057 3.5027 3.5759 2.6658 3.8361 1.9217 2.2900 3.5349 1.9832 1.3785 2.3612 2.8783 3.8323 2.4231 4.0990 4.4209 4.1897 4.0991 2.5677 3.0919 4.0828 4.6210 3.5550 3.3057 1.3680 4.5496 3.8284 5.0462 3.5437 3.4807 1.1519 2.0716 2.0013 1.8404 2.3871 1.1544 1.7892 1.7617 1.9118 1.5342 1.4430 2.7731 1.3553 1.3293 1.7223 2.3188 2.9743 3.1803 2.2601 1.8265 2.1792 2.2310 2.1266 1.7247 1.1431 2.1721 2.0186 1.8017 1.2848 1.4146 1.3396 1.3326 1.8335 1.9269 1.7129 1.7039 1.9511 1.5564 3.8089 2.2534 1.2076 1.4262 2.4224 1.0813 1.2166 1.1745 1.8472 1.0478 1.0545 1.0429 1.0576 1.0883 1.5223 3.9326 5.2902 7.4500 1.0383 1.0581 1.0368 1.0613 1.0642 1.0600 1.1001 1.0986 1.1023 1.0996 1.1028 1.0994 1.0990 1.1000 1.0860 1.0901 1.0950 1.0976 1.0646 1.0889 0.0005 0.0012 0.0038 0.0049 0.0096 0.0126 0.0255 0.0156 0.0192 0.0493 0.0402 0.0371 0.0645 0.0950 0.1546 0.1075 0.2252 0.2724 0.2928 0.3589 0.2473 0.3301 0.5091 0.6088 0.5733 0.5619 0.2725 0.9339 0.8191 1.1800 0.9927 1.0808 0.3751 0.7276 0.7051 0.6748 0.9465 0.4884 0.7660 0.7705 0.8810 0.7278 0.6882 1.4099 0.7729 0.7937 1.0760 1.4728 1.9211 2.1284 1.5632 1.2801 1.5547 1.5982 1.5747 1.3371 0.9191 1.8019 1.7116 1.5850 1.2014 1.3264 1.2924 1.3289 1.8543 2.0053 1.8163 1.8216 2.0972 1.6844 4.2635 2.5621 1.3798 1.6369 2.9233 1.3393 1.5310 1.4822 2.3399 1.3430 1.3543 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