Gaussian 09 GINC-KIMIK2025 CBGUSER 000294971 EM64L-G09RevD.01 16-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 264.1940999999998 0 1 AuxInfo=1/0/N:11,12,21,6,15,13,10,9,16,17,18,19,7,14,20,5,8,4,3,1,2/E:(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1ONNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s3s4;s5;s7;s6;s7;s9;s4;s10s13;s14;s14;s16;s17;s2s18s19;s2;s6;s6;s9;s11;s11;s11;s10;s4;s12;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16507.inp" -scrdir="/scratch/" chk=000294971.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 000294971 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 8 20 21 5 6 8 8 14 29 7 9 11 22 23 10 12 13 24 15 28 25 26 27 30 31 32 15 33 16 17 34 18 35 19 36 20 37 20 38 39 40 41 1.2218 1.3815 1.4463 1.4501 1.4975 1.4295 1.4122 1.4338 1.0229 1.4132 1.4062 1.5254 1.1173 1.112 1.405 1.4918 1.3943 1.0906 1.3954 1.0897 1.0958 1.0993 1.0961 1.1001 1.102 1.0977 1.3991 1.0889 1.4062 1.4129 1.0893 1.3986 1.0884 1.3862 1.0981 1.3973 1.0849 1.4118 1.0891 1.0936 1.0936 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 20 5 5 6 8 8 14 3 3 7 3 3 3 11 11 22 5 5 10 1 1 3 5 5 13 7 7 15 6 6 6 25 25 26 7 7 7 30 30 31 9 9 15 4 4 16 10 10 13 14 14 18 14 14 19 16 16 20 17 17 20 2 2 18 2 2 2 39 39 40 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 8 8 14 29 29 7 9 9 11 22 23 22 23 23 10 12 12 3 4 4 13 24 24 15 28 28 25 26 27 26 27 27 30 31 32 31 32 32 15 33 33 16 17 17 13 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 39 40 41 40 41 41 117.6417 115.481 121.3787 116.188 124.76 119.2337 115.6897 119.0463 120.3356 120.6181 113.3525 107.2833 107.267 110.0622 110.8689 107.7782 118.3031 121.9844 119.7114 120.5467 123.7247 115.5906 119.9844 119.8514 120.1642 121.0121 119.3705 119.6175 112.201 111.1455 110.9465 107.7211 107.5675 107.0274 110.8895 112.1515 112.4135 106.7283 107.3365 107.006 119.8945 119.9634 120.1416 117.1069 122.6587 120.2291 120.1867 119.8828 119.9305 120.2485 120.7786 118.9729 119.835 120.1628 120.0019 118.8003 119.5441 121.6556 119.3076 121.3115 119.3809 125.8396 112.5812 121.5792 110.4071 110.4075 101.7605 111.9725 110.9233 110.929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 6 6 8 8 5 5 5 8 8 8 5 5 6 6 14 14 29 29 8 8 29 29 3 3 9 9 3 3 7 7 3 3 3 22 22 22 23 23 23 5 5 12 12 5 5 5 10 10 10 5 5 24 24 7 7 28 28 9 9 33 33 4 4 17 17 4 4 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 21 21 21 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 39 40 41 7 9 7 9 11 22 23 11 22 23 1 4 1 4 1 3 1 3 16 17 16 17 10 12 10 12 13 24 13 24 25 26 27 25 26 27 25 26 27 15 28 15 28 30 31 32 30 31 32 15 33 15 33 13 34 13 34 10 34 10 34 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 2 19 2 19 2 18 2 18 0.2083 -179.7888 62.1133 -62.2449 179.9308 86.8247 -93.1761 -123.4888 56.5104 72.6676 -165.6201 -50.0523 -78.6338 43.0786 158.6464 -160.4205 23.6942 -10.9349 173.1798 -2.6164 173.1227 -175.8645 -0.1253 -175.7088 5.1267 -2.2461 178.5894 -179.8106 -0.1926 0.1902 179.8082 -179.874 0.1375 0.1252 -179.8633 -59.484 61.2025 -179.8345 -179.6288 -58.9423 60.0207 61.2206 -178.093 -59.13 -0.2946 179.7233 -179.9215 0.0964 -90.2665 28.9432 149.5732 89.3462 -151.4441 -30.8141 -0.3413 179.9268 179.6471 -0.0847 0.0835 -179.9606 -179.9344 0.0215 0.2393 -179.7166 179.9706 0.0148 -179.006 0.9371 0.1799 -179.877 179.0005 -1.1788 -0.1387 179.682 -0.0979 179.9418 179.958 -0.0023 0.0178 179.9721 -179.8033 0.151 179.9792 -0.024 -0.0614 179.9354 -179.9386 0.0642 0.1062 -179.891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11811 LenP2D= 37254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.17D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00428 0.00469 0.00597 0.01002 0.01079 0.01185 0.01345 0.01465 0.01521 0.01715 0.01739 0.01790 0.01937 0.01962 0.02009 0.02020 0.02052 0.02056 0.02082 0.02093 0.02098 0.02104 0.02116 0.02125 0.02131 0.02159 0.02173 0.02227 0.04117 0.05311 0.05317 0.05605 0.05723 0.07281 0.07342 0.09320 0.09965 0.10585 0.12683 0.15278 0.15766 0.15945 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16022 0.16048 0.16074 0.16324 0.16904 0.21579 0.21954 0.22092 0.22530 0.23035 0.23156 0.23851 0.24407 0.24558 0.24610 0.24871 0.25028 0.25101 0.26384 0.29200 0.29668 0.31419 0.31903 0.32293 0.32358 0.33333 0.33502 0.33617 0.33693 0.33807 0.33941 0.34005 0.34129 0.34215 0.34404 0.34625 0.34775 0.34859 0.34904 0.34961 0.34976 0.35288 0.35602 0.35906 0.38057 0.39725 0.40544 0.40928 0.41403 0.41469 0.42107 0.43516 0.44012 0.44229 0.44561 0.44739 0.45705 0.46057 0.46661 0.46947 0.50907 0.51755 0.56426 0.82586 RFO step: Lambda=-4.18090270D-08. 1 2 3 0.00176179 0.00000191 0.00000000 0.00000150 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.40226 2.66175 2.76292 2.73085 2.80772 2.66997 2.64389 2.69027 1.93323 2.69923 2.68467 2.91496 2.08439 2.08889 2.68205 2.86563 2.66629 2.07073 2.66876 2.07271 2.08845 2.08534 2.08980 2.09335 2.08493 2.08545 2.67280 2.06986 2.67955 2.69058 2.07043 2.66745 2.07478 2.65600 2.06218 2.67577 2.06739 2.67618 2.06830 2.09445 2.09442 2.07894 2.04420 2.06883 2.15530 2.04974 2.23102 2.03232 2.01975 2.09804 2.08444 2.10053 1.97008 1.86850 1.88432 1.91609 1.92733 1.89518 2.05929 2.11829 2.10561 2.11907 2.16881 1.99503 2.10586 2.07102 2.10629 2.12294 2.07288 2.08733 1.94329 1.92234 1.92219 1.90039 1.88604 1.88833 1.94155 1.94110 1.93915 1.86811 1.87132 1.89968 2.08496 2.09586 2.10232 2.04987 2.15777 2.07554 2.09276 2.09336 2.09706 2.11579 2.09006 2.07734 2.09149 2.07977 2.11193 2.08515 2.07889 2.11915 2.11190 2.10332 2.06797 2.17787 2.01882 2.08650 1.94532 1.94521 1.83698 1.90913 1.91290 1.91299 -0.00266 3.13984 1.07237 -1.06607 -3.13846 1.35646 -1.76477 -1.93537 1.22659 1.41914 -2.75371 -0.71621 -1.58133 0.52900 2.56651 -3.01469 0.15119 -0.02180 -3.13912 0.03880 -3.12787 -3.11852 -0.00200 3.12201 -0.01891 -0.00395 3.13831 -3.11884 0.02331 0.00220 -3.13884 3.12539 -0.01241 0.00419 -3.13361 -1.02803 1.08195 -3.11987 -3.11105 -1.00107 1.08030 1.08302 -3.09018 -1.00881 -0.00416 -3.13684 3.13689 0.00420 -1.56253 0.51815 2.63722 1.57963 -2.62288 -0.50380 -0.00866 -3.14041 3.12906 -0.00269 -0.00027 -3.13882 3.13234 -0.00621 0.00670 -3.13794 3.13842 -0.00623 -3.13938 0.00121 0.00157 -3.14102 3.13793 -0.00460 -0.00298 3.13767 0.00096 -3.14135 -3.13965 0.00123 0.00190 -3.14133 -3.13874 0.00122 3.14046 -0.00207 -0.00039 3.14026 3.14139 0.00065 0.00140 -3.13934 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00001 -0.00004 -0.00003 0.00004 -0.00009 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00007 -0.00002 0.00000 -0.00002 0.00001 -0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00005 -0.00004 -0.00001 -0.00004 -0.00005 -0.00006 -0.00002 0.00005 0.00006 -0.00013 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00007 0.00004 -0.00025 0.00019 -0.00001 -0.00009 0.00012 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00004 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-0.00043 0.00000 -0.00029 -0.00008 -0.00003 -0.00013 -0.00008 -0.00004 -0.00006 0.00024 0.00023 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00005 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 0.00007 0.00004 0.00012 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00005 0.00003 0.00006 -0.00009 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00007 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00007 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00007 -0.00005 0.00000 -0.00001 0.00008 0.00000 0.00004 -0.00009 0.00004 -0.00008 0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00005 -0.00005 0.00006 0.00002 0.00001 0.00000 0.00005 0.00007 -0.00005 -0.00002 -0.00003 -0.00038 -0.00035 0.00023 0.00025 0.00007 0.00012 0.00010 -0.00050 -0.00045 -0.00046 -0.00043 -0.00024 0.00017 0.00036 0.00009 -0.00010 0.00009 -0.00010 0.00021 0.00020 0.00021 0.00020 -0.00001 -0.00016 -0.00003 -0.00018 0.00007 0.00003 0.00010 0.00005 0.00037 0.00030 0.00034 0.00037 0.00030 0.00034 0.00035 0.00028 0.00031 -0.00004 -0.00015 0.00011 0.00000 0.00111 0.00105 0.00098 0.00096 0.00090 0.00083 -0.00010 -0.00005 -0.00005 0.00000 0.00004 -0.00003 0.00015 0.00008 0.00003 0.00010 -0.00002 0.00006 0.00001 0.00005 0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00008 -0.00005 0.00011 -0.00004 0.00011 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00002 -0.00004 0.00005 -0.00004 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00010 -0.00002 0.00002 -0.00004 -0.00005 -0.00005 0.00001 0.00007 0.00008 -0.00012 0.00008 0.00005 0.00006 -0.00010 0.00003 0.00005 -0.00008 -0.00001 -0.00026 0.00020 0.00006 -0.00009 0.00010 0.00006 -0.00006 0.00001 0.00005 -0.00009 0.00004 0.00003 0.00005 -0.00009 0.00002 0.00003 -0.00005 0.00007 0.00012 0.00002 -0.00012 0.00000 -0.00009 0.00027 -0.00005 -0.00004 -0.00017 0.00004 -0.00006 0.00003 -0.00006 0.00003 -0.00009 0.00010 -0.00001 -0.00006 0.00001 0.00005 0.00003 -0.00006 0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00006 -0.00002 -0.00004 -0.00002 0.00007 -0.00007 0.00000 0.00007 -0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00005 0.00009 0.00003 0.00001 0.00002 -0.00067 -0.00085 -0.00039 -0.00056 -0.00230 -0.00240 -0.00231 -0.00255 -0.00265 -0.00256 0.00004 -0.00005 0.00032 0.00023 -0.00061 -0.00052 -0.00010 0.00000 0.00157 0.00170 0.00106 0.00119 -0.00013 0.00012 0.00005 0.00030 0.00028 0.00044 0.00010 0.00026 0.00028 0.00025 0.00023 0.00057 0.00054 0.00052 0.00047 0.00044 0.00042 -0.00015 -0.00021 -0.00039 -0.00045 0.00301 0.00294 0.00281 0.00326 0.00320 0.00306 -0.00016 -0.00019 -0.00032 -0.00036 0.00009 0.00000 0.00015 0.00006 0.00006 0.00016 0.00010 0.00019 0.00021 0.00029 0.00009 0.00017 -0.00016 -0.00041 -0.00003 -0.00028 -0.00006 0.00000 -0.00014 -0.00009 -0.00005 -0.00002 0.00020 0.00023 0.00002 -0.00002 -0.00004 -0.00008 0.00004 0.00008 0.00001 0.00005 2.40228 2.66171 2.76290 2.73077 2.80767 2.67008 2.64384 2.69038 1.93322 2.69922 2.68467 2.91499 2.08438 2.08890 2.68199 2.86562 2.66630 2.07072 2.66879 2.07269 2.08841 2.08535 2.08978 2.09331 2.08498 2.08541 2.67274 2.06985 2.67955 2.69058 2.07041 2.66747 2.07476 2.65602 2.06218 2.67567 2.06736 2.67620 2.06826 2.09440 2.09436 2.07895 2.04427 2.06891 2.15517 2.04982 2.23107 2.03238 2.01965 2.09807 2.08449 2.10044 1.97007 1.86824 1.88452 1.91615 1.92723 1.89528 2.05934 2.11823 2.10562 2.11913 2.16872 1.99506 2.10590 2.07108 2.10621 2.12296 2.07291 2.08728 1.94336 1.92246 1.92221 1.90027 1.88603 1.88825 1.94183 1.94105 1.93911 1.86794 1.87135 1.89962 2.08499 2.09580 2.10236 2.04978 2.15788 2.07553 2.09270 2.09337 2.09710 2.11582 2.08999 2.07737 2.09149 2.07975 2.11194 2.08511 2.07895 2.11913 2.11185 2.10330 2.06803 2.17780 2.01882 2.08657 1.94530 1.94520 1.83702 1.90916 1.91288 1.91297 -0.00261 3.13993 1.07240 -1.06605 -3.13844 1.35579 -1.76562 -1.93575 1.22602 1.41685 -2.75611 -0.71852 -1.58388 0.52635 2.56394 -3.01465 0.15113 -0.02148 -3.13889 0.03818 -3.12838 -3.11863 -0.00201 3.12358 -0.01721 -0.00289 3.13950 -3.11896 0.02342 0.00226 -3.13854 3.12566 -0.01197 0.00428 -3.13335 -1.02775 1.08220 -3.11963 -3.11048 -1.00053 1.08082 1.08349 -3.08974 -1.00840 -0.00431 -3.13705 3.13649 0.00375 -1.55952 0.52109 2.64003 1.58289 -2.61968 -0.50074 -0.00881 -3.14060 3.12874 -0.00305 -0.00018 -3.13882 3.13250 -0.00615 0.00676 -3.13779 3.13851 -0.00603 -3.13917 0.00151 0.00166 -3.14085 3.13777 -0.00501 -0.00301 3.13740 0.00090 -3.14136 -3.13979 0.00114 0.00185 -3.14135 -3.13854 0.00145 3.14049 -0.00209 -0.00043 3.14017 3.14142 0.00073 0.00140 -3.13929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.008228 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 8 20 21 5 6 8 8 14 29 7 9 11 22 23 10 12 13 24 15 28 25 26 27 30 31 32 15 33 16 17 34 18 35 19 36 20 37 20 38 39 40 41 1.2712 1.4085 1.4621 1.4451 1.4858 1.4129 1.3991 1.4236 1.023 1.4284 1.4207 1.5425 1.103 1.1054 1.4193 1.5164 1.4109 1.0958 1.4122 1.0968 1.1052 1.1035 1.1059 1.1078 1.1033 1.1036 1.4144 1.0953 1.418 1.4238 1.0956 1.4116 1.0979 1.4055 1.0913 1.416 1.094 1.4162 1.0945 1.1083 1.1083 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 20 5 5 6 8 8 14 3 3 7 3 3 3 11 11 22 5 5 10 1 1 3 5 5 13 7 7 15 6 6 6 25 25 26 7 7 7 30 30 31 9 9 15 4 4 16 10 10 13 14 14 18 14 14 19 16 16 20 17 17 20 2 2 18 2 2 2 39 39 40 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 8 8 14 29 29 7 9 9 11 22 23 22 23 23 10 12 12 3 4 4 13 24 24 15 28 28 25 26 27 26 27 27 30 31 32 31 32 32 15 33 33 16 17 17 13 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 39 40 41 40 41 41 117.1239 118.5353 123.4893 117.4413 127.8281 116.4432 115.7231 120.2086 119.4297 120.3513 112.8771 107.0573 107.9634 109.7839 110.4277 108.5859 117.9885 121.3688 120.6427 121.4139 124.2636 114.3066 120.657 118.6609 120.6818 121.6357 118.767 119.5953 111.3422 110.1418 110.1334 108.8845 108.0619 108.1936 111.2427 111.2169 111.105 107.0351 107.2186 108.8435 119.4593 120.0841 120.4542 117.4491 123.6314 118.9196 119.9064 119.9408 120.1526 121.2259 119.7513 119.0227 119.8336 119.1619 121.0045 119.4703 119.1114 121.4183 121.0027 120.5116 118.4857 124.7826 115.6697 119.5477 111.4589 111.452 105.2513 109.3852 109.6014 109.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 6 6 8 8 5 5 5 8 8 8 5 5 6 6 14 14 29 29 8 8 29 29 3 3 9 9 3 3 7 7 3 3 3 22 22 22 23 23 23 5 5 12 12 5 5 5 10 10 10 5 5 24 24 7 7 28 28 9 9 33 33 4 4 17 17 4 4 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 21 21 21 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 18 19 39 40 41 7 9 7 9 11 22 23 11 22 23 1 4 1 4 1 3 1 3 16 17 16 17 10 12 10 12 13 24 13 24 25 26 27 25 26 27 25 26 27 15 28 15 28 30 31 32 30 31 32 15 33 15 33 13 34 13 34 10 34 10 34 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 2 19 2 19 2 18 2 -0.1526 179.8996 61.4422 -61.0811 -179.8204 77.7195 -101.1138 -110.8885 70.2782 81.3108 -157.7761 -41.0355 -90.6036 30.3094 147.05 -172.7288 8.6623 -1.2493 -179.8581 2.2228 -179.2137 -178.6783 -0.1148 178.8779 -1.0835 -0.2265 179.8121 -178.6962 1.3354 0.1262 -179.8421 179.0715 -0.711 0.2399 -179.5426 -58.9018 61.9913 -178.7551 -178.25 -57.3569 61.8967 62.0526 -177.0543 -57.8007 -0.2383 -179.7277 179.7303 0.2409 -89.5266 29.6878 151.1018 90.5059 -150.2797 -28.8657 -0.496 -179.9323 179.2821 -0.1543 -0.0154 -179.8411 179.4699 -0.3557 0.3838 -179.7909 179.818 -0.3567 -179.8735 0.0695 0.0899 -179.9672 179.7903 -0.2635 -0.1706 179.7755 0.0548 -179.9862 -179.8885 0.0704 0.1087 -179.9849 -179.8364 0.07 179.9354 -0.1186 -0.0226 179.9234 179.9883 0.0375 0.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 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8.535903 7.259113 8.763782 10.075103 5.511434 9.206935 7.565178 8.973604 9.169364 10.423742 5.000996 2.523307 4.345432 0.000000 7.941996 2.133472 8.865521 6.516554 9.043911 10.167582 9.523238 7.708656 9.086213 10.005033 10.913307 9.831389 9.591704 5.198275 10.043436 4.221949 5.135628 2.872338 4.093765 2.774510 1.108335 10.070743 10.853539 8.948113 11.153947 10.428305 11.902545 10.542766 6.727337 10.858672 9.193321 9.908022 9.841855 10.610267 4.740904 6.137457 2.381418 4.522125 0.000000 7.935295 2.133375 8.851594 6.510323 8.995147 10.150924 9.681542 7.697166 8.780848 10.114421 10.657575 10.228337 9.262989 5.193361 9.925917 4.217457 5.132058 2.869235 4.090960 2.771822 1.108318 10.149280 10.931048 8.465686 10.809230 10.064186 11.673796 10.785795 6.721548 11.230309 9.653418 10.442162 9.333852 10.473622 4.735967 6.134752 2.379888 4.520719 1.808928 0.000000 8.637625 2.047965 9.864033 7.530854 10.186165 11.076322 10.836978 8.602188 10.147171 11.399318 11.665581 11.187134 10.748936 6.128047 11.364822 5.365125 5.730015 3.960444 4.439067 3.329981 1.100128 10.910046 11.874823 9.838396 11.956244 11.036531 12.620218 12.027912 7.888952 12.167020 10.488458 11.377523 10.916241 11.972364 6.046261 6.617345 3.682697 4.499903 1.804656 1.804693 0.000000 0.5449386 0.1458802 0.1273476 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11825 LenP2D= 37204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.29D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.145968072651 -918.130440274325 0.015527798325 -918.396411030463 -0.265970756137 -918.463214131102 -0.066803100639 -918.553844780413 -0.090630649311 -918.556508929961 -0.002664149548 -918.557072376619 -0.000563446658 -918.557213270277 -0.000140893658 -918.557216237430 -0.000002967153 -918.557311280220 -0.000095042791 -918.557311449299 -0.000000169079 -918.557311655547 -0.000000206248 -918.557311814366 -0.000000158819 -918.557311825912 -0.000000011546 -918.557311826758 -0.000000000846 -918.557311826782 -0.000000000024 -918.557311826763 0.000000000019 -918.557311827 17 9.147178512207e+02 -5.344613095488e+03 1.908976541485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.14296607e-01 1.69640972e+00 4.50049769e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023424272 -0.060721446 -0.003065644 0.010820426 -0.003879869 -0.001130718 0.000370260 0.003171790 -0.011227140 -0.000359047 -0.005822819 0.002375525 0.008832936 -0.008382934 0.008212053 0.005234533 -0.002692511 0.015511609 -0.000526586 0.001706854 0.001623362 -0.027041141 0.057249765 0.007810370 0.004007710 -0.004801981 -0.005101403 -0.003634540 0.003115497 0.003707325 0.001607968 -0.002395392 -0.006892312 0.004678153 -0.006738375 0.012026370 -0.000002723 0.004879373 -0.010727765 -0.019538041 0.001920108 0.000090239 -0.005677758 0.010051082 -0.003556385 -0.002879632 0.000158783 0.000139548 -0.007297470 -0.016478208 -0.000349233 0.002081842 0.005528512 0.000281620 0.000665877 0.005389750 0.000328354 0.003793162 -0.015129607 -0.001054555 0.008112867 -0.011739216 -0.001227669 -0.003731886 0.006675526 -0.004234292 0.003574137 -0.000272794 -0.001934790 0.002233640 -0.002234937 -0.001222544 -0.003709605 0.004714918 -0.001654027 0.003804520 -0.000661373 0.000088494 -0.004071308 -0.004879237 0.001602785 -0.001696399 0.002088718 0.003743600 -0.002466007 -0.002659115 -0.000609111 -0.003947015 -0.003004863 0.001767451 0.000821582 -0.001881189 -0.001958752 -0.002262519 0.004418430 0.001060210 0.000067936 0.001463171 -0.004316226 -0.001927158 0.003897330 -0.001163442 -0.004445517 0.004037678 0.000432131 0.001155711 0.006490098 0.000198424 0.002954554 0.005379698 0.000044297 0.002546702 -0.001390174 -0.000273389 0.000528901 0.007771227 0.005899721 -0.000390902 0.008331320 -0.005197848 0.004287566 0.007326409 -0.000046241 0.060721446 0.009768349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.569799962507 -918.569814749990 -0.000014787483 -918.569814713315 0.000000036675 -918.569814774544 -0.000000061229 -918.569814780615 -0.000000006072 -918.569814782177 -0.000000001562 -918.569814782309 -0.000000000132 -918.569814782337 -0.000000000028 -918.569814782 8 9.139398422387e+02 -5.321037031229e+03 1.897553590123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782591 -18.722195 -14.028729 -14.026529 -10.019867 -9.955584 -9.951735 -9.944811 -9.942505 -9.932885 -9.928628 -9.920862 -9.920729 -9.920012 -9.918431 -9.903705 -9.902138 -9.901163 -9.893181 -9.890122 -9.882002 -0.957499 -0.953162 -0.864855 -0.846718 -0.785132 -0.761970 -0.713411 -0.695747 -0.684697 -0.672740 -0.661969 -0.633059 -0.627178 -0.581252 -0.569114 -0.559193 -0.548180 -0.532425 -0.506106 -0.499225 -0.479492 -0.462256 -0.446126 -0.436273 -0.423489 -0.415545 -0.405324 -0.399497 -0.392484 -0.389492 -0.385433 -0.378622 -0.377212 -0.372289 -0.362874 -0.355975 -0.353510 -0.349499 -0.338981 -0.330841 -0.328239 -0.324132 -0.319008 -0.314879 -0.306929 -0.299837 -0.285621 -0.272315 -0.247177 -0.234785 -0.231182 -0.219139 -0.204047 -0.200697 -0.165196 -0.057039 -0.051904 -0.030825 -0.020575 0.026445 0.050223 0.066584 0.073202 0.074738 0.089673 0.093756 0.098128 0.103973 0.116158 0.118317 0.119712 0.123361 0.128376 0.133337 0.137524 0.150313 0.154901 0.158593 0.163023 0.166526 0.170910 0.173104 0.174015 0.181272 0.185397 0.191667 0.197107 0.201151 0.204101 0.206161 0.211324 0.220825 0.228512 0.236810 0.245993 0.249938 0.256638 0.261934 0.269801 0.276574 0.282171 0.285434 0.290832 0.295695 0.303232 0.305687 0.307723 0.323520 0.326424 0.332046 0.334505 0.342564 0.344120 0.348099 0.354492 0.362612 0.367070 0.371928 0.376501 0.380660 0.384237 0.391596 0.394392 0.399311 0.402850 0.410416 0.413749 0.415554 0.426236 0.433812 0.444462 0.447031 0.455107 0.459374 0.464394 0.472864 0.484263 0.501496 0.502080 0.505902 0.512999 0.520644 0.545262 0.562351 0.577165 0.602731 0.610691 0.616155 0.623024 0.625710 0.638084 0.651359 0.668650 0.685770 0.693650 0.708405 0.719780 0.732199 0.766671 0.770205 0.789461 0.794638 0.806680 0.835214 0.839140 0.866161 0.897593 0.905368 0.907886 0.916335 0.928652 0.940214 0.954658 0.962455 0.977185 0.989569 0.996455 1.013806 1.038069 1.048093 1.049198 1.052760 1.060811 1.067921 1.079114 1.091871 1.098439 1.100476 1.112452 1.132650 1.147214 1.160880 1.177007 1.191815 1.202595 1.248303 1.269561 1.290517 1.317776 1.322978 1.341591 1.406270 1.453960 1.478435 1.489311 1.558165 1.750675 1.800447 22.285257 22.315470 22.432614 22.518633 22.522149 22.549709 22.554676 22.568940 22.585804 22.620206 22.635865 22.638192 22.657139 22.683629 22.720572 22.772246 22.785246 31.527514 31.573499 41.568027 41.580187 29.116600 29.117579 22.044443 22.045698 15.959345 15.955628 15.957107 15.958384 15.957098 15.955301 15.958841 15.955935 15.954134 15.955922 15.954901 15.954714 15.954943 15.955776 15.954412 15.954575 15.956964 2.536298 2.289702 2.160914 1.911527 1.561016 1.595938 1.528590 1.547535 1.712946 1.595595 1.653331 1.552171 1.609613 1.658677 1.510703 1.428452 1.466197 1.627429 1.577135 1.380420 1.230221 1.625489 1.297003 1.262579 1.396621 1.416242 1.147406 1.268239 1.243266 1.133214 1.218143 1.103554 1.285911 1.256414 1.366426 1.370311 1.481197 1.416388 1.881537 1.093281 1.127163 1.244728 1.365213 1.349514 1.494634 1.226563 1.542264 2.060550 1.297161 1.330801 1.714156 1.166758 2.211931 2.085954 1.776599 1.470591 1.416771 1.376524 1.855164 2.170919 1.834338 1.338885 1.476389 1.396871 1.201905 1.519383 1.283328 1.184369 1.380575 1.712357 1.297367 1.219740 1.157171 1.218140 1.188431 1.275757 1.334488 1.525761 1.398075 1.268381 1.493471 1.190717 1.066023 1.400232 1.329379 1.844129 1.479706 1.265981 1.744556 1.607703 1.047941 1.386432 1.189597 1.110493 1.366992 1.425634 1.390885 1.537510 1.480461 1.421717 1.415865 1.388933 1.556305 1.295020 1.946618 1.820142 1.378715 1.675126 1.709526 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 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AuxInfo=1/0/N:11,12,21,6,15,13,10,9,16,17,18,19,7,14,20,5,8,4,3,1,2/E:(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1ONNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s3s4;s5;s7;s6;s7;s9;s4;s10s13;s14;s14;s16;s17;s2s18s19;s2;s6;s6;s9;s11;s11;s11;s10;s4;s12;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000294971 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:11,12,21,6,15,13,10,9,16,17,18,19,7,14,20,5,8,4,3,1,2/E:(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1ONNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s3s4;s5;s7;s6;s7;s9;s4;s10s13;s14;s14;s16;s17;s2s18s19;s2;s6;s6;s9;s11;s11;s11;s10;s4;s12;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17263.inp" -scrdir="/scratch/" chk=000294971-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 000294971 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000107 0.000036 0.033124 0.010153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.565105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.9737483902 250 584 250 76 76 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,12,21,6,15,13,10,9,16,17,18,19,7,14,20,5,8,4,3,1,2/E:(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1ONNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s3s4;s5;s7;s6;s7;s9;s4;s10s13;s14;s14;s16;s17;s2s18s19;s2;s6;s6;s9;s11;s11;s11;s10;s4;s12;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.606516 0.000000 2.341918 7.953278 0.000000 2.361378 5.671543 2.362422 0.000000 3.671073 8.410311 1.445103 2.793319 0.000000 2.770178 9.104067 1.485781 3.724869 2.519367 0.000000 4.674182 9.140653 2.491129 3.689934 1.428374 3.286241 0.000000 1.271223 6.643769 1.412891 1.399086 2.517500 2.477626 3.551482 0.000000 4.369780 8.468146 2.474697 3.222459 1.420666 3.463604 2.471700 3.236975 0.000000 5.971211 9.849208 3.771067 4.671037 2.440770 4.559065 1.419277 4.780777 2.812430 0.000000 3.459079 9.697812 2.523667 4.531732 3.285016 1.542531 4.294490 3.334432 3.669611 5.340211 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6.867690 7.408611 4.472693 6.787466 8.337853 7.462580 7.650547 7.795517 2.448196 8.519073 2.808790 1.405493 2.447089 0.000000 5.341347 1.408536 6.561655 4.265313 7.002918 7.747681 7.747347 5.275740 7.094443 8.484690 8.374771 8.093011 7.897771 2.843327 8.561018 2.442139 2.455891 1.415959 1.416172 0.000000 7.788609 1.462073 8.876503 6.525934 9.138239 10.132420 9.771348 7.655013 9.092533 10.308317 10.745692 10.158860 9.671222 5.145283 10.268435 4.296794 4.903736 2.886191 3.724635 2.449376 0.000000 2.357770 8.896243 2.094185 3.902682 3.383866 1.103011 4.060913 2.540670 4.403927 5.422218 2.178947 3.854925 5.688579 5.004758 6.111479 6.276636 5.209112 7.462825 6.578966 7.593944 10.022002 0.000000 3.743026 9.933593 2.107721 4.424960 2.653098 1.105394 2.949924 3.321199 3.734002 4.151370 2.188960 2.846341 4.747954 5.769277 4.914771 6.818634 6.346671 8.149953 7.748665 8.559679 10.904462 1.793251 0.000000 4.095167 8.132392 2.672889 3.186698 2.170793 3.562764 3.454315 3.135126 1.095785 3.908036 3.425176 4.737127 2.183882 4.268038 3.439704 4.817049 5.233165 6.092436 6.414621 6.794393 8.821865 4.424435 4.095622 0.000000 4.198084 10.053369 2.800018 4.768138 3.060767 2.200366 4.068041 3.792225 3.108263 4.871019 1.105158 4.801609 4.128684 6.022312 4.906945 7.011937 6.586591 8.300308 7.933251 8.708965 10.998241 3.105822 2.562155 2.890228 0.000000 3.038868 9.065218 2.804619 4.320369 3.736626 2.183905 4.940696 3.153500 3.937305 6.005789 1.103515 5.446666 5.229951 5.329053 6.136377 6.525374 5.527834 7.666335 6.825773 7.797619 10.162891 2.502307 3.101348 3.409407 1.796821 0.000000 4.210848 10.626375 3.471012 5.548953 4.237780 2.185565 5.069816 4.276775 4.685473 6.100298 1.105876 5.321403 5.798899 6.720530 6.422384 7.913580 6.986798 9.137659 8.337368 9.326492 11.725423 2.532595 2.517201 4.483023 1.789466 1.789628 0.000000 6.813559 10.540575 4.657006 5.528045 3.433915 5.342496 2.171569 5.655435 3.909244 1.096831 6.222775 2.741592 3.438357 6.702670 2.174278 6.831703 7.960868 8.148066 9.106445 9.202148 10.939431 6.135037 4.780428 5.004862 5.791440 6.958504 6.893139 0.000000 3.236309 6.165203 2.464408 1.023022 2.318234 3.945857 3.060881 2.068517 2.628403 3.836547 4.763343 3.802853 3.515447 2.082670 4.035339 2.543647 3.390485 3.953175 4.530857 4.766158 6.832938 4.347239 4.460184 2.850359 4.790672 4.720513 5.813473 4.694707 0.000000 5.165660 10.380109 3.325934 5.012948 3.100846 3.293016 2.178056 4.428826 4.374916 3.091136 4.548084 1.107755 4.892435 6.309713 4.368096 7.030783 7.152499 8.368941 8.461728 9.013006 11.151471 3.736863 2.439365 5.197277 4.636804 5.408494 4.920748 3.184520 4.708074 0.000000 3.960358 8.700678 2.593730 3.619940 2.727155 3.107185 2.174344 3.213803 4.121934 3.419810 4.592734 1.103299 4.891607 4.769794 4.608710 5.513678 5.566412 6.786128 6.818587 7.360663 9.496315 3.280013 2.807560 4.816518 4.883163 5.152066 5.197273 3.733698 3.458440 1.777775 0.000000 5.661033 9.755946 3.957387 4.843710 3.436181 4.502217 2.173151 4.744969 4.611335 2.702553 5.836884 1.103573 4.878252 5.957347 4.093380 6.367567 6.965472 7.634381 8.130472 8.437114 10.347705 4.897864 3.921743 5.557702 5.857574 6.537560 6.411178 2.482360 4.344024 1.780099 1.794897 0.000000 6.445486 9.498300 4.650214 4.994288 3.451708 5.540278 3.957238 5.316065 2.177117 3.442448 5.478927 5.473598 1.095320 5.957450 2.184179 5.978788 7.181441 7.189185 8.206504 8.222691 9.855936 6.537093 5.669896 2.519145 4.640413 5.724353 6.398844 4.346568 4.223303 5.967342 5.967175 5.953320 0.000000 7.507031 10.624375 5.371371 5.930220 3.926563 6.207797 3.459042 6.271043 3.435517 2.177006 6.593223 4.727488 2.181203 6.993318 1.095623 6.897251 8.344820 8.151796 9.399125 9.327855 10.875264 7.187885 5.921380 4.350889 5.839730 7.152842 7.387834 2.500781 4.981466 5.195223 5.552988 4.786197 2.519892 0.000000 4.900582 4.663234 4.746722 2.637323 4.510465 6.213431 5.006816 4.034471 4.449324 5.386691 6.950241 5.688609 4.883256 2.182003 5.338689 1.097926 3.444856 2.168342 3.906698 3.432550 4.948875 6.500669 6.751841 4.531233 6.940349 6.737165 8.020858 6.070981 2.301735 6.719392 5.336066 5.909170 5.265634 5.997982 0.000000 2.186829 4.569386 4.180080 2.753846 5.215208 4.926196 6.171817 2.777988 5.664870 7.323877 5.515193 6.307369 6.906959 2.175372 7.650794 3.433672 1.091260 3.929739 2.178612 3.448645 5.867718 4.512605 5.865298 5.277192 6.145110 4.892114 6.298881 8.144518 3.758424 6.930986 5.418965 6.993048 7.463125 8.659347 4.343345 0.000000 6.420050 2.798686 6.925426 4.594471 6.913041 8.319120 7.444847 5.918001 6.812914 7.835504 8.997814 7.977365 7.244156 3.446477 7.749005 2.166092 3.932321 1.094015 3.449217 2.194726 2.589338 8.414877 8.973216 6.703456 9.096996 8.588495 10.045557 8.453315 4.620981 9.015696 7.477174 8.125619 7.463538 8.313838 2.476475 5.023468 0.000000 4.710056 2.566823 6.577789 4.678844 7.419637 7.438084 8.302165 5.167095 7.687023 9.302524 7.971832 8.459747 8.761282 3.445298 9.516965 3.903134 2.176090 3.429819 1.094496 2.163787 4.024718 7.023864 8.359391 7.251189 8.535903 7.259114 8.763783 10.075103 5.511434 9.206935 7.565178 8.973604 9.169364 10.423743 5.000996 2.523307 4.345431 0.000000 7.941997 2.133472 8.865521 6.516553 9.043911 10.167582 9.523238 7.708656 9.086213 10.005033 10.913307 9.831388 9.591704 5.198275 10.043436 4.221949 5.135628 2.872338 4.093765 2.774510 1.108335 10.070743 10.853539 8.948113 11.153947 10.428305 11.902545 10.542766 6.727336 10.858671 9.193321 9.908023 9.841854 10.610267 4.740904 6.137457 2.381418 4.522125 0.000000 7.935296 2.133375 8.851594 6.510323 8.995147 10.150924 9.681542 7.697166 8.780848 10.114421 10.657575 10.228337 9.262989 5.193361 9.925918 4.217458 5.132058 2.869235 4.090960 2.771822 1.108318 10.149280 10.931048 8.465687 10.809229 10.064186 11.673796 10.785795 6.721547 11.230309 9.653417 10.442162 9.333852 10.473623 4.735968 6.134752 2.379888 4.520719 1.808928 0.000000 8.637625 2.047964 9.864033 7.530854 10.186165 11.076322 10.836978 8.602188 10.147171 11.399318 11.665581 11.187134 10.748937 6.128047 11.364823 5.365125 5.730015 3.960444 4.439067 3.329981 1.100128 10.910046 11.874823 9.838396 11.956243 11.036531 12.620219 12.027912 7.888952 12.167020 10.488457 11.377523 10.916241 11.972365 6.046262 6.617345 3.682698 4.499903 1.804656 1.804693 0.000000 C17H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,12,21,6,15,13,10,9,16,17,18,19,7,14,20,5,8,4,3,1,2/E:(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1ONNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s1s3s4;s5;s7;s6;s7;s9;s4;s10s13;s14;s14;s16;s17;s2s18s19;s2;s6;s6;s9;s11;s11;s11;s10;s4;s12;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5449386 0.1458802 0.1273476 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= 13861 NPrTT= 70626 LenC2= 11825 LenP2D= 37204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.29D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.170695581577 -918.087231573276 0.083464008301 -918.391139238792 -0.303907665516 -918.475621230963 -0.084481992171 -918.564203153959 -0.088581922996 -918.568804101428 -0.004600947469 -918.569453185461 -0.000649084034 -918.569630065236 -0.000176879774 -918.569635863442 -0.000005798206 -918.569803389493 -0.000167526051 -918.569803443857 -0.000000054365 -918.569803757465 -0.000000313608 -918.569803871719 -0.000000114254 -918.569803889324 -0.000000017605 -918.569803890541 -0.000000001217 -918.569803890643 -0.000000000102 -918.569803890648 -0.000000000005 -918.569803891 17 9.139399052452e+02 -5.321037263782e+03 1.897553806256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129618. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.77D+02 1.50D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.35D+02 3.25D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.97D-01 6.92D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.37D-04 2.37D-03. 80 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.82D-08 1.85D-05. 7 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.89D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.22D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 582 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.049 -6.328 215.056 7.601 6.933 147.427 435.516 -33.898 435.223 25.880 21.525 265.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3668.200S 2018-04-16T23:47:46.000+02:00 -18.78259 -18.72219 -14.02873 -14.02653 -10.01986 -9.95558 -9.95173 -9.94481 -9.94250 -9.93288 -9.92863 -9.92086 -9.92073 -9.92001 -9.91843 -9.90370 -9.90213 -9.90116 -9.89318 -9.89011 -9.88201 -0.95750 -0.95316 -0.86485 -0.84672 -0.78513 -0.76197 -0.71341 -0.69575 -0.68470 -0.67274 -0.66197 -0.63306 -0.62718 -0.58125 -0.56911 -0.55919 -0.54818 -0.53242 -0.50610 -0.49922 -0.47949 -0.46225 -0.44612 -0.43627 -0.42349 -0.41554 -0.40532 -0.39950 -0.39248 -0.38949 -0.38543 -0.37862 -0.37721 -0.37229 -0.36287 -0.35597 -0.35351 -0.34950 -0.33898 -0.33084 -0.32824 -0.32413 -0.31901 -0.31488 -0.30693 -0.29984 -0.28562 -0.27231 -0.24718 -0.23478 -0.23118 -0.21914 -0.20404 -0.20069 -0.16520 -0.05704 -0.05190 -0.03082 -0.02057 0.02645 0.05023 0.06658 0.07320 0.07474 0.08967 0.09376 0.09813 0.10397 0.11616 0.11832 0.11971 0.12336 0.12838 0.13333 0.13753 0.15032 0.15490 0.15859 0.16302 0.16652 0.17091 0.17311 0.17401 0.18127 0.18540 0.19168 0.19711 0.20115 0.20411 0.20616 0.21132 0.22083 0.22852 0.23682 0.24599 0.24994 0.25663 0.26195 0.26981 0.27660 0.28220 0.28544 0.29083 0.29571 0.30324 0.30569 0.30774 0.32353 0.32645 0.33207 0.33451 0.34256 0.34412 0.34810 0.35449 0.36262 0.36707 0.37194 0.37652 0.38067 0.38425 0.39160 0.39440 0.39932 0.40285 0.41042 0.41376 0.41556 0.42625 0.43384 0.44445 0.44705 0.45512 0.45939 0.46440 0.47286 0.48427 0.50152 0.50210 0.50591 0.51301 0.52065 0.54525 0.56236 0.57718 0.60274 0.61070 0.61615 0.62303 0.62571 0.63811 0.65136 0.66864 0.68578 0.69363 0.70840 0.71981 0.73219 0.76668 0.77022 0.78946 0.79465 0.80668 0.83520 0.83914 0.86616 0.89759 0.90536 0.90788 0.91634 0.92865 0.94022 0.95465 0.96245 0.97719 0.98958 0.99647 1.01381 1.03810 1.04809 1.04921 1.05274 1.06082 1.06791 1.07912 1.09188 1.09843 1.10049 1.11245 1.13265 1.14721 1.16087 1.17704 1.19182 1.20258 1.24832 1.26956 1.29052 1.31778 1.32299 1.34162 1.40628 1.45396 1.47844 1.48931 1.55816 1.75067 1.80046 22.28526 22.31547 22.43262 22.51863 22.52215 22.54971 22.55468 22.56894 22.58581 22.62020 22.63587 22.63819 22.65714 22.68363 22.72058 22.77225 22.78525 31.52752 31.57350 41.56803 41.58020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.299906 -0.266849 -0.289795 -0.488966 0.151334 -0.341504 0.342183 0.215578 -0.332115 -0.367350 -0.674299 -0.816955 -0.236882 0.486737 -0.236847 -0.470962 -0.317853 -0.328322 -0.355997 0.318636 -0.538257 0.256966 0.214158 0.264161 0.219142 0.245468 0.215537 0.236322 0.327204 0.236069 0.253009 0.227489 0.234319 0.230818 0.217165 0.309083 0.237355 0.247152 0.217070 0.216936 0.242968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.299906 -0.266849 -0.289795 -0.161762 0.151334 0.129620 0.342183 0.215578 -0.067954 -0.131029 0.005849 -0.100389 -0.002564 0.486737 -0.006028 -0.253798 -0.008770 -0.090967 -0.108845 0.318636 0.138717 0.00000 1.05610016e+00 -1.98978720e+00 6.25167488e-03 2.81049488e+02 -6.32806643e+00 2.15056337e+02 7.60112664e+00 6.93313268e+00 1.47427087e+02 -1.9069 -0.0005 -0.0001 0.0005 4.2721 12.6710 24.2552 34.1917 40.1304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9360 34.1527 40.1147 46.7491 54.0122 78.3508 92.2765 110.7704 120.5921 146.8935 163.3747 173.4000 203.2993 220.7432 240.4317 243.6528 267.6030 292.2762 346.2635 359.4949 369.0508 402.5600 405.1244 414.7193 450.0105 471.5699 487.5559 520.6620 539.4991 556.0409 579.9732 603.6203 625.6224 650.3217 698.1512 720.0017 725.6045 731.0712 749.3205 771.1667 790.7662 797.0412 818.1381 842.4797 849.7160 876.2399 913.5274 935.5216 954.2571 978.1832 982.3766 985.1388 989.2214 991.2676 1001.7006 1041.9507 1045.3053 1076.9886 1094.6782 1112.6539 1115.4699 1118.4789 1143.9822 1156.4742 1173.2439 1179.2444 1205.2670 1217.4762 1246.5562 1262.3732 1275.1380 1282.3962 1303.7260 1343.5724 1356.4462 1367.2063 1375.8859 1382.6930 1399.8482 1423.6070 1432.2447 1436.6693 1447.0882 1464.9548 1465.4890 1469.9336 1472.9585 1478.0922 1482.7613 1485.7373 1501.2471 1513.1698 1580.8290 1590.5680 1605.5774 1614.1551 1633.0978 2951.5509 2976.9740 2983.4952 3010.0166 3035.7230 3058.6239 3070.8245 3083.0048 3096.3872 3101.1013 3111.7594 3120.6131 3122.3017 3134.1915 3147.3506 3159.2692 3161.2250 3165.3575 3194.2726 3510.8705 3.9896 3.4496 3.4129 3.5875 4.3912 5.6478 4.1309 4.1967 3.9429 1.0911 3.0854 3.3981 1.9803 2.5066 1.2423 1.7891 3.5937 2.8350 3.1850 4.6229 5.0349 3.4115 5.9246 3.0803 3.4224 3.5446 4.1778 2.3391 4.5362 5.7646 3.5636 1.2263 6.2409 5.5673 10.4781 3.6383 3.3637 2.6285 2.6782 1.4573 2.2412 1.3987 3.1993 5.1496 1.4773 1.3084 1.3866 2.5428 1.4164 3.5588 1.5765 1.3019 7.7991 1.3233 2.6768 2.1022 1.5492 2.7627 2.1069 1.2613 1.9113 1.4196 1.8455 1.3343 1.0603 1.2643 2.4153 2.3111 1.9621 2.4450 2.4465 1.8974 1.3785 1.6775 1.6842 3.4424 5.1124 1.2330 1.2265 4.2140 2.0956 1.1703 1.1081 1.1252 1.0505 1.0440 1.0717 1.2987 1.0971 1.7241 2.2715 2.5263 6.2520 6.6626 6.0970 4.7891 6.4249 1.0334 1.0404 1.0353 1.0617 1.1036 1.0924 1.1005 1.0984 1.1002 1.1030 1.0895 1.0987 1.0869 1.0884 1.0943 1.0909 1.0929 1.1009 1.0951 1.0755 0.0013 0.0024 0.0032 0.0046 0.0075 0.0204 0.0207 0.0303 0.0338 0.0139 0.0485 0.0602 0.0482 0.0720 0.0423 0.0626 0.1516 0.1427 0.2250 0.3520 0.4040 0.3257 0.5729 0.3121 0.4083 0.4644 0.5851 0.3736 0.7779 1.0501 0.7062 0.2632 1.4392 1.3872 3.0091 1.1112 1.0434 0.8277 0.8860 0.5106 0.8257 0.5235 1.2617 2.1535 0.6285 0.5919 0.6818 1.3112 0.7599 2.0063 0.8964 0.7444 4.4965 0.7661 1.5825 1.3447 0.9974 1.8880 1.4875 0.9200 1.4012 1.0464 1.4230 1.0514 0.8599 1.0359 2.0672 2.0183 1.7963 2.2957 2.3438 1.8384 1.3804 1.7842 1.8258 3.7912 5.7021 1.3889 1.4160 5.0319 2.5327 1.4231 1.3671 1.4228 1.3293 1.3290 1.3700 1.6717 1.4211 2.2423 3.0163 3.4081 9.2054 9.9312 9.2604 7.3518 10.0958 5.3040 5.4327 5.4295 5.6675 5.9923 6.0210 6.1143 6.1510 6.2148 6.2496 6.2157 6.3036 6.2428 6.2994 6.3867 6.4153 6.4349 6.4988 6.5831 7.8109 0.1099 2.0762 0.3117 0.2425 0.7744 0.9096 2.4606 7.7690 1.2119 0.7561 0.2196 0.5757 0.3430 5.4438 0.3011 0.4787 8.0047 7.0764 3.3866 1.2116 2.2577 4.3695 10.1682 0.0515 12.1502 3.8809 6.4715 30.2171 31.1583 1.2227 4.3037 30.8520 0.5022 1.6977 21.7867 0.0723 8.0952 29.7143 2.2277 40.7131 8.2254 37.1847 12.4125 0.2444 61.7629 1.0059 0.8556 5.0588 0.3244 0.1822 3.8240 2.0459 46.0392 0.1083 29.3470 7.9964 13.4879 2.1866 44.3960 0.3506 53.3190 5.7697 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