Gaussian 09 GINC-KIMIK2076 CBGUSER 000192633 EM64L-G09RevD.01 18-Oct-2017 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 224.17329999999987 0 1 AuxInfo=1/0/N:18,12,17,13,14,15,10,11,6,9,8,4,5,7,16,3,2,1/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNC3C3CC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s2;s10;s11s13;;s1s3s15;s15;s17;s6;s6;s8;s9;s9;s10;s11;s3;s12;s12;s12;s13;s15;s15;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1858.inp" -scrdir="/scratch/" chk=000192633.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 000192633 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 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 15 17 17 17 18 18 18 16 7 8 12 9 16 26 5 6 8 7 10 9 19 20 11 21 22 23 13 24 14 25 27 28 29 14 30 33 16 17 31 32 18 34 35 36 37 38 1.2205 1.4008 1.4092 1.4653 1.4813 1.4012 1.0177 1.4418 1.4843 1.3902 1.4384 1.4094 1.5423 1.1117 1.1097 1.4129 1.0742 1.1124 1.1174 1.382 1.0884 1.381 1.0842 1.1061 1.1032 1.1059 1.4225 1.0878 1.0893 1.5167 1.5347 1.108 1.1101 1.5246 1.1088 1.1106 1.0957 1.096 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 16 5 5 6 4 4 7 4 4 4 9 9 19 2 2 5 2 2 4 3 3 3 6 6 22 5 5 13 7 7 14 2 2 2 27 27 28 10 10 14 11 11 13 16 16 16 17 17 31 1 1 3 15 15 15 18 18 34 17 17 17 36 36 37 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 12 12 16 26 26 6 8 8 7 10 10 9 19 20 19 20 20 5 11 11 4 21 21 6 22 23 22 23 23 13 24 24 14 25 25 27 28 29 28 29 29 14 30 30 13 33 33 17 31 32 31 32 32 3 15 15 18 34 35 34 35 35 36 37 38 37 38 38 108.883 125.6574 125.4556 120.5943 115.1695 121.2578 125.8332 107.5103 126.6491 107.201 133.7783 119.0196 112.1152 110.0979 110.6014 109.6387 108.9798 105.1694 107.2687 130.9921 121.7389 109.1368 121.9315 128.9317 111.983 108.1312 109.0844 110.3082 109.7631 107.4472 118.9355 119.5902 121.4722 117.3323 120.7504 121.9171 110.7775 111.1409 110.7563 107.9203 108.1711 107.9518 121.3315 120.2502 118.4171 121.6398 119.9732 118.3867 110.7372 110.9601 109.3931 109.9663 109.8904 105.7736 120.7636 124.6486 114.5067 111.7315 109.6126 109.3749 110.3808 110.4526 105.0728 111.8761 111.7888 110.887 107.5208 107.3042 107.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 8 8 12 12 7 7 12 12 7 7 7 8 8 8 16 16 16 26 26 26 9 9 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 19 19 19 20 20 20 2 2 5 5 5 5 24 24 7 7 25 25 10 10 30 30 17 17 31 31 32 32 16 16 16 31 31 31 32 32 32 15 15 15 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 16 16 16 16 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 11 5 11 4 21 4 21 27 28 29 27 28 29 6 22 23 6 22 23 1 15 1 15 7 10 7 10 9 19 20 9 19 20 2 21 2 21 2 11 2 11 13 24 13 24 3 22 23 3 22 23 3 22 23 14 25 14 25 14 30 14 30 13 33 13 33 11 33 11 33 1 3 1 3 1 3 18 34 35 18 34 35 18 34 35 36 37 38 36 37 38 36 37 38 -0.0164 -179.8467 -179.3205 0.8492 0.0946 -179.84 179.4005 -0.5342 60.4218 -179.6073 -59.6109 -118.7699 1.201 121.1975 -102.6717 135.591 19.0312 58.0431 -63.6941 179.7461 -9.3323 173.7952 -168.8652 14.2623 -178.9459 1.4494 0.1214 -179.4833 89.9478 -32.3957 -148.1952 -88.9435 148.713 32.9135 -0.1332 179.7955 178.9243 -1.147 -0.0641 179.7852 179.6095 -0.5411 -179.8821 0.6364 0.5498 -178.9318 -62.5303 57.9492 176.1572 60.074 -179.4466 -61.2386 174.6903 -64.8303 53.3778 179.9983 -0.1733 0.1889 -179.9827 -0.2341 -179.8086 179.2373 -0.3372 0.1437 179.9323 -179.6826 0.106 -0.1247 -179.9166 179.4574 -0.3345 9.6278 -173.6391 132.0413 -51.2256 -111.6342 65.0989 -177.4133 59.9015 -54.8033 59.5956 -63.0896 -177.7945 -56.4454 -179.1306 66.1646 -59.9388 60.7167 -179.6936 62.307 -177.0375 -57.4478 178.0688 -61.2757 58.314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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= 9838 LenP2D= 31643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00105 0.00305 0.00336 0.00437 0.00513 0.00826 0.00910 0.01304 0.01493 0.01755 0.01809 0.01904 0.01942 0.01967 0.02039 0.02078 0.02137 0.02188 0.02215 0.03307 0.03551 0.03595 0.03875 0.04094 0.04240 0.04644 0.04842 0.05345 0.05414 0.05524 0.05574 0.05592 0.07267 0.07501 0.08417 0.09001 0.09405 0.09573 0.12159 0.12771 0.12927 0.13037 0.15068 0.15737 0.15972 0.15999 0.16000 0.16001 0.16016 0.16021 0.16035 0.16058 0.16115 0.16180 0.21251 0.21819 0.21986 0.22054 0.22090 0.22585 0.23781 0.23992 0.24308 0.24616 0.24969 0.25027 0.25149 0.25522 0.29115 0.29874 0.30251 0.30400 0.32092 0.32388 0.32453 0.32535 0.32617 0.32695 0.32742 0.32876 0.33019 0.33047 0.33333 0.33984 0.34087 0.34157 0.34423 0.34646 0.34922 0.35057 0.35134 0.35509 0.35950 0.36448 0.37026 0.38356 0.41120 0.41295 0.42637 0.43317 0.44009 0.44346 0.44887 0.46311 0.47376 0.49315 0.80080 RFO step: Lambda=-1.90689209D-08. 1 2 3 0.00310784 0.00000513 0.00000000 0.00000207 0.00000005 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.40220 2.64562 2.65625 2.76505 2.77657 2.62125 1.93213 2.75125 2.85671 2.63954 2.72646 2.68814 2.94073 2.09128 2.09218 2.67094 2.05902 2.09416 2.08670 2.66218 2.07133 2.66371 2.07020 2.09027 2.08160 2.08962 2.69693 2.07063 2.07064 2.89911 2.92418 2.09420 2.09590 2.91495 2.09396 2.08837 2.09148 2.09137 2.08882 1.89071 2.18688 2.20533 2.14537 2.05904 2.07738 2.22224 1.85183 2.20875 1.87413 2.33649 2.07244 1.98618 1.92530 1.91797 1.89102 1.87462 1.86414 1.87899 2.26744 2.13674 1.92910 2.10095 2.25309 1.96701 1.91663 1.85399 1.90482 1.92822 1.89143 2.07755 2.10328 2.10226 2.05050 2.12501 2.10767 1.93985 1.90947 1.93682 1.89168 1.89460 1.89020 2.11470 2.08931 2.07916 2.11440 2.08542 2.08335 1.95513 1.93911 1.87624 1.92765 1.89578 1.86650 2.13710 2.13378 2.01224 1.96039 1.90826 1.88518 1.91818 1.93082 1.85788 1.94482 1.93665 1.93968 1.87908 1.88072 1.88010 -0.00146 3.13302 -3.11958 0.01491 0.00366 -3.12894 3.12146 -0.01114 1.07921 -3.11561 -1.03095 -2.03471 0.05366 2.13831 -2.10470 2.05089 0.00911 0.97967 -1.14793 3.09348 -0.01549 3.13846 -3.09929 0.05467 -3.11064 0.04858 0.00326 -3.12071 1.47375 -0.65575 -2.70659 -1.63471 2.51896 0.46813 -0.00426 3.12734 3.10991 -0.04167 -0.00112 -3.13626 3.12598 -0.00916 3.12992 0.00299 0.00751 -3.11941 -1.08029 1.05398 3.13195 1.06806 -3.08087 -1.00289 3.07587 -1.07305 1.00492 -3.13050 0.00720 0.00307 3.14076 -0.00024 -3.13551 3.12669 -0.00858 0.00451 3.14040 -3.13323 0.00267 -0.00603 3.14125 3.12927 -0.00663 0.76799 -2.38593 2.93316 -0.22077 -1.31336 1.81590 -3.02024 1.12874 -0.88615 1.09139 -1.04282 -3.05771 -0.95042 -3.08463 1.18366 -1.04169 1.05204 -3.13955 1.08688 -3.10257 -1.01098 3.13350 -1.05596 1.03564 0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00002 -0.00008 -0.00007 -0.00009 -0.00007 0.00010 0.00001 0.00010 0.00001 0.00023 0.00024 0.00023 0.00022 0.00024 0.00023 0.00078 0.00080 0.00079 0.00016 0.00018 0.00017 -0.00022 -0.00013 0.00040 0.00050 -0.00014 -0.00005 0.00002 0.00011 -0.00032 -0.00040 -0.00037 -0.00052 -0.00060 -0.00057 -0.00008 0.00003 0.00009 0.00019 0.00004 0.00002 -0.00004 -0.00005 -0.00006 0.00002 0.00003 0.00012 0.00032 0.00028 0.00026 0.00038 0.00034 0.00032 0.00039 0.00035 0.00033 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00006 -0.00007 0.00005 0.00000 0.00004 -0.00001 -0.00007 -0.00001 -0.00005 0.00000 0.00075 0.00065 0.00077 0.00067 0.00075 0.00065 0.00024 0.00026 0.00022 0.00021 0.00023 0.00019 0.00020 0.00022 0.00018 0.00024 0.00024 0.00025 0.00024 0.00024 0.00025 0.00021 0.00021 0.00022 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 0.00011 -0.00006 -0.00003 -0.00013 -0.00009 -0.00001 0.00014 0.00008 0.00023 -0.00001 -0.00007 0.00003 0.00009 0.00003 0.00013 0.00012 0.00006 0.00015 0.00007 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00015 -0.00015 0.00006 0.00000 0.00008 0.00002 -0.00007 -0.00001 -0.00007 -0.00001 -0.00053 -0.00063 -0.00051 -0.00061 -0.00062 -0.00073 -0.00015 -0.00013 -0.00018 -0.00009 -0.00007 -0.00012 -0.00014 -0.00011 -0.00016 0.00023 0.00021 0.00025 0.00024 0.00023 0.00027 0.00022 0.00021 0.00025 2.40221 2.64564 2.65623 2.76505 2.77654 2.62128 1.93212 2.75126 2.85673 2.63955 2.72643 2.68817 2.94075 2.09129 2.09217 2.67094 2.05902 2.09408 2.08673 2.66217 2.07133 2.66371 2.07019 2.09027 2.08160 2.08961 2.69693 2.07063 2.07063 2.89919 2.92410 2.09420 2.09590 2.91496 2.09395 2.08837 2.09148 2.09136 2.08882 1.89071 2.18690 2.20531 2.14529 2.05923 2.07717 2.22242 1.85182 2.20858 1.87414 2.33652 2.07241 1.98624 1.92535 1.91783 1.89100 1.87462 1.86417 1.87899 2.26740 2.13677 1.92911 2.10096 2.25308 1.96721 1.91645 1.85398 1.90485 1.92800 1.89160 2.07756 2.10328 2.10225 2.05051 2.12500 2.10767 1.93985 1.90945 1.93679 1.89169 1.89461 1.89021 2.11471 2.08931 2.07915 2.11437 2.08545 2.08335 1.95514 1.93903 1.87620 1.92770 1.89587 1.86646 2.13712 2.13379 2.01221 1.96036 1.90830 1.88521 1.91814 1.93080 1.85789 1.94479 1.93668 1.93967 1.87907 1.88072 1.88012 -0.00156 3.13289 -3.11956 0.01489 0.00389 -3.12894 3.12158 -0.01125 1.07956 -3.11524 -1.03060 -2.03423 0.05416 2.13880 -2.10003 2.05550 0.01362 0.98236 -1.14529 3.09601 -0.01640 3.13766 -3.09822 0.05584 -3.11056 0.04875 0.00345 -3.12043 1.47263 -0.65694 -2.70776 -1.63598 2.51764 0.46682 -0.00452 3.12733 3.10977 -0.04156 -0.00118 -3.13628 3.12585 -0.00925 3.12990 0.00313 0.00759 -3.11918 -1.08029 1.05391 3.13198 1.06815 -3.08084 -1.00276 3.07599 -1.07300 1.00508 -3.13043 0.00724 0.00309 3.14077 -0.00024 -3.13551 3.12654 -0.00873 0.00457 3.14040 -3.13315 0.00269 -0.00611 3.14124 3.12920 -0.00664 0.76747 -2.38657 2.93265 -0.22138 -1.31398 1.81517 -3.02039 1.12861 -0.88633 1.09130 -1.04288 -3.05783 -0.95056 -3.08474 1.18350 -1.04147 1.05225 -3.13930 1.08713 -3.10234 -1.01071 3.13372 -1.05575 1.03588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.009803 0.003109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.173948e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 15 17 17 17 18 18 18 16 7 8 12 9 16 26 5 6 8 7 10 9 19 20 11 21 22 23 13 24 14 25 27 28 29 14 30 33 16 17 31 32 18 34 35 36 37 38 1.2712 1.4 1.4056 1.4632 1.4693 1.3871 1.0224 1.4559 1.5117 1.3968 1.4428 1.4225 1.5562 1.1067 1.1071 1.4134 1.0896 1.1082 1.1042 1.4088 1.0961 1.4096 1.0955 1.1061 1.1015 1.1058 1.4272 1.0957 1.0957 1.5341 1.5474 1.1082 1.1091 1.5425 1.1081 1.1051 1.1068 1.1067 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 16 5 5 6 4 4 7 4 4 4 9 9 19 2 2 5 2 2 4 3 3 3 6 6 22 5 5 13 7 7 14 2 2 2 27 27 28 10 10 14 11 11 13 16 16 16 17 17 31 1 1 3 15 15 15 18 18 34 17 17 17 36 36 37 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 12 12 16 26 26 6 8 8 7 10 10 9 19 20 19 20 20 5 11 11 4 21 21 6 22 23 22 23 23 13 24 24 14 25 25 27 28 29 28 29 29 14 30 30 13 33 33 17 31 32 31 32 32 3 15 15 18 34 35 34 35 35 36 37 38 37 38 38 108.3296 125.2989 126.3563 122.9205 117.9746 119.0254 127.3247 106.1021 126.5522 107.3799 133.8708 118.7423 113.7999 110.3113 109.8914 108.3474 107.4076 106.8073 107.6582 129.9146 122.4259 110.5296 120.3756 129.0924 112.7013 109.8149 106.2259 109.138 110.4788 108.3711 119.0347 120.5091 120.4508 117.4852 121.7538 120.7606 111.145 109.4046 110.9714 108.385 108.5525 108.3005 121.1632 119.7085 119.1273 121.1462 119.4858 119.3672 112.0206 111.1029 107.5007 110.4459 108.6201 106.9424 122.4469 122.2564 115.2927 112.3219 109.335 108.0127 109.9034 110.6281 106.4487 111.43 110.9618 111.1354 107.6633 107.7574 107.7216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 8 8 12 12 7 7 12 12 7 7 7 8 8 8 16 16 16 26 26 26 9 9 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 19 19 19 20 20 20 2 2 5 5 5 5 24 24 7 7 25 25 10 10 30 30 17 17 31 31 32 32 16 16 16 31 31 31 32 32 32 15 15 15 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 16 16 16 16 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 11 5 11 4 21 4 21 27 28 29 27 28 29 6 22 23 6 22 23 1 15 1 15 7 10 7 10 9 19 20 9 19 20 2 21 2 21 2 11 2 11 13 24 13 24 3 22 23 3 22 23 3 22 23 14 25 14 25 14 30 14 30 13 33 13 33 11 33 11 33 1 3 1 3 1 3 18 34 35 18 34 35 18 34 35 36 37 38 36 37 38 36 37 -0.0838 179.5089 -178.7387 0.854 0.2099 -179.275 178.8468 -0.6382 61.8339 -178.5112 -59.0693 -116.5805 3.0743 122.5162 -120.5902 117.5073 0.522 56.1308 -65.7717 177.2431 -0.8878 179.8204 -177.576 3.1322 -178.2264 2.7836 0.1868 -178.8033 84.4398 -37.572 -155.076 -93.6622 144.326 26.822 -0.2443 179.1831 178.1849 -2.3877 -0.0643 -179.6942 179.1054 -0.5246 179.3309 0.1715 0.4302 -178.7292 -61.8958 60.3884 179.4477 61.1952 -176.5206 -57.4613 176.2344 -61.4814 57.5779 -179.3644 0.4123 0.1758 179.9525 -0.0138 -179.6516 179.1461 -0.4917 0.2583 179.9319 -179.5207 0.1528 -0.3456 179.9804 179.2942 -0.3797 44.0027 -136.704 168.0575 -12.6492 -75.2498 104.0435 -173.0471 64.6719 -50.7729 62.5319 -59.7491 -175.1939 -54.4553 -176.7363 67.8189 -59.6845 60.2774 -179.8832 62.2737 -177.7643 -57.9249 179.5362 -60.5018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 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4.365804 4.538924 3.618210 5.781157 5.531491 2.509615 4.243696 6.606406 7.634067 5.285367 6.371651 1.534145 0.000000 2.965565 7.979115 3.684720 6.247972 5.910258 5.713532 7.114863 7.517026 4.950665 5.013943 7.534086 9.350970 5.565720 6.826256 1.547411 2.555046 0.000000 4.415118 8.927587 4.960698 7.433898 6.890266 7.085392 7.945879 8.645904 6.328927 5.867751 8.131415 10.230494 6.092282 7.263772 2.566516 3.927311 1.542523 0.000000 3.859131 4.420293 2.770777 2.161335 2.869404 1.106657 4.192069 3.415927 2.174977 3.151371 5.344485 5.825629 4.541759 5.463528 4.695131 3.562198 5.305943 6.706622 0.000000 4.647702 4.107367 3.440242 2.156360 3.505658 1.107133 4.455926 2.767261 2.162927 4.355954 5.820291 5.300128 5.718908 6.331149 5.790646 4.470039 6.661794 8.082349 1.777352 0.000000 6.676533 2.170687 4.740874 2.248904 3.350470 3.007144 3.300469 1.089584 3.816489 4.741839 4.642228 2.834050 5.735036 5.694952 7.100556 6.095550 8.268260 9.460189 3.935674 2.784340 0.000000 3.599055 4.458173 2.119149 2.824288 3.867026 2.186427 4.725281 3.344724 1.108180 4.612612 5.980020 5.589052 5.867647 6.448448 4.462340 3.212140 5.723738 7.012668 3.088332 2.494317 3.436080 0.000000 2.365289 5.640407 2.069994 3.515691 4.463346 2.200764 5.661531 4.458424 1.104234 4.816903 6.873597 6.928928 6.171963 7.069585 4.053514 2.533866 4.942153 6.409483 2.500502 2.486774 4.636189 1.794083 0.000000 4.447732 4.487541 3.040311 2.989808 2.192736 3.187804 3.467612 4.258805 3.676535 1.096100 3.981180 5.896138 2.179723 3.463650 3.775399 3.572444 4.191141 5.179168 2.695394 4.215905 5.226828 4.506968 4.310405 0.000000 8.717909 2.891747 6.486893 4.530231 3.501000 6.004944 2.197170 4.211996 6.733784 3.980703 1.095500 2.957951 3.465698 2.183249 7.634729 7.601848 8.552525 9.083848 6.327086 6.629834 5.062082 6.760432 7.797941 5.076600 0.000000 3.232140 4.346564 1.022440 2.835649 2.792828 2.816250 3.833352 3.845595 2.147926 2.829537 4.669399 5.661950 3.852891 4.653423 2.586794 2.084630 3.888307 4.954638 3.131201 3.831788 4.571339 2.556015 2.991343 2.691256 5.607812 0.000000 9.286480 2.128879 7.056538 4.311450 4.146056 5.730574 2.896946 3.264421 6.699492 5.284612 3.206974 1.106123 5.441397 4.570709 8.899239 8.387143 9.966394 10.821966 6.299693 5.884955 3.568340 6.491983 7.694886 6.247176 2.824396 6.432104 0.000000 8.759406 2.103642 6.576797 4.017106 4.375862 5.242741 3.423202 2.664693 5.995483 5.732343 4.215893 1.101535 6.220747 5.589213 8.661207 7.961316 9.887251 10.855257 6.060672 5.213326 2.486804 5.535203 6.945481 6.561944 4.058203 6.086013 1.790385 0.000000 8.827879 2.126466 6.514657 4.335775 4.148762 5.753821 2.876939 3.294273 6.330050 5.286636 3.161315 1.105780 5.427859 4.536175 8.228677 7.837669 9.460007 10.211895 6.490653 6.050995 3.616778 5.931660 7.393647 6.263124 2.754193 5.792283 1.795716 1.789153 0.000000 6.548137 5.275330 5.095379 4.795238 3.435270 5.494673 3.895718 5.689131 5.963567 2.171463 3.451745 6.374063 1.095731 2.181681 5.068082 5.508493 5.276113 5.609161 5.127401 6.497536 6.772936 6.609596 6.710773 2.507320 4.356054 4.399828 6.487622 7.314944 6.477677 0.000000 3.349581 6.206911 2.547745 4.854991 4.368461 4.756227 5.354828 5.942120 4.012521 3.674450 5.732888 7.480397 4.173481 5.193602 1.108202 2.192251 2.195600 2.846031 4.683895 5.808241 6.751840 4.547545 4.471007 3.256614 6.678713 2.216977 8.158638 8.059455 7.455103 4.181163 0.000000 2.859753 7.464580 3.064084 5.972262 5.813791 5.558992 6.822097 7.002444 4.394375 5.316950 7.337430 8.702271 5.939646 6.920611 1.109104 2.146408 2.172684 2.753954 5.577179 6.468367 7.633884 4.781691 4.535202 4.803883 8.243490 3.180155 9.497484 9.132265 8.649585 5.952331 1.781733 0.000000 8.397180 4.695020 6.488180 5.357451 3.933289 6.553076 3.411772 5.672875 7.156377 3.452875 2.169790 5.276196 2.184302 1.095736 6.878148 7.243414 7.425953 7.668837 6.513697 7.424127 6.712086 7.494207 8.111928 4.355332 2.509232 5.589488 5.180071 6.359046 5.136990 2.497865 5.845422 7.579818 0.000000 3.249267 7.664457 3.750085 5.889267 5.467339 5.377946 6.726229 7.224379 4.906252 4.438327 7.119711 9.072938 4.984158 6.337009 2.181218 2.835706 1.108074 2.184254 4.795815 6.334498 8.028143 5.811531 4.931194 3.510309 8.174315 3.920622 9.589047 9.651899 9.271500 4.623305 2.524679 3.088361 6.940013 0.000000 2.612025 8.641238 4.026650 6.746552 6.609717 5.985424 7.885344 8.028139 5.109258 5.819007 8.427560 10.034910 6.510641 7.794164 2.161798 2.703665 1.105119 2.191296 5.555294 6.821345 8.683314 5.890295 4.860238 4.919408 9.461496 4.468444 10.683425 10.485237 10.199685 6.265025 3.088537 2.531290 8.446880 1.772737 0.000000 5.025366 8.520883 5.078511 7.256971 6.523717 7.134369 7.445744 8.409898 6.505829 5.431408 7.462538 9.764508 5.428348 6.511004 2.836539 4.292564 2.202681 1.106763 6.791234 8.190524 9.296022 7.151015 6.763837 4.895329 8.365878 4.849043 10.307755 10.470505 9.678481 4.875828 2.668139 3.103863 6.809174 2.559234 3.117708 0.000000 4.640148 9.432018 5.300831 7.986173 7.526385 7.615851 8.529924 9.129876 6.673346 6.625048 8.742925 10.688929 6.875600 7.958468 2.834020 4.215532 2.196723 1.106703 7.356913 8.584648 9.887164 7.231056 6.720714 6.000021 9.652717 5.321107 11.357017 11.267525 10.597648 6.470115 3.226532 2.565007 8.362164 3.109299 2.550228 1.786901 0.000000 5.051343 9.775596 5.833633 8.216229 7.650606 7.803417 8.746845 9.481900 7.135172 6.533361 8.892854 11.105988 6.704668 7.932840 3.529667 4.743709 2.197903 1.105358 7.301601 8.775413 10.309350 7.898177 7.126475 5.767210 9.861709 5.888592 11.641197 11.751067 11.132170 6.094860 3.852936 3.777576 8.281454 2.526304 2.544782 1.786887 1.786431 0.000000 0.6405832 0.2284933 0.1795313 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. 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 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= 9810 LenP2D= 31432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.21D-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= 215 215 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.929382756041 -766.937199785106 -0.007817029065 -767.199927188191 -0.262727403085 -767.093275243545 0.106651944647 -767.299820127617 -0.206544884073 -767.315341505315 -0.015521377697 -767.317063115775 -0.001721610460 -767.317218904786 -0.000155789012 -767.317226040670 -0.000007135884 -767.317314425456 -0.000088384786 -767.317314136987 0.000000288469 -767.317314956024 -0.000000819037 -767.317315030216 -0.000000074192 -767.317315065327 -0.000000035111 -767.317315068107 -0.000000002780 -767.317315068291 -0.000000000183 -767.317315068295 -0.000000000005 -767.317315068266 0.000000000030 -767.317315068 18 7.639590773029e+02 -4.348730479639e+03 1.535726354607e+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. 2.01611995e+00 -3.30227347e-01 8.73686978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 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 -0.041154341 0.040577429 -0.037144182 0.005828498 0.004365544 0.003008291 0.000545939 0.009681243 -0.009381170 0.003483713 -0.000224657 -0.003256328 0.009610769 0.003149622 0.004776881 -0.004351288 0.008232485 -0.011381982 0.000162637 0.004862382 0.000728973 -0.001843358 -0.016628947 -0.000550815 -0.009769744 0.007285036 0.005777750 -0.007645109 0.013082016 -0.003447508 0.012069387 0.018187102 0.005482377 0.001384670 -0.003791568 0.000469098 0.001641681 -0.016657523 0.000436455 -0.010781422 -0.015691140 -0.004981270 -0.004626204 -0.006113991 0.001446044 0.047315407 -0.028479453 0.037585169 -0.003547622 0.004483145 -0.002504902 -0.004774761 -0.002666127 -0.001290812 -0.001097882 0.001458952 0.003565564 -0.000790422 0.000201748 0.002429802 0.005305702 0.008842016 0.001944908 0.000520938 -0.000964456 -0.003635907 0.002504404 -0.008948336 0.004511308 -0.004936585 -0.000023472 -0.002668306 0.006402487 -0.003724050 0.003104398 -0.001036649 -0.005367237 0.003586782 0.000297168 -0.000014792 -0.000087721 -0.003074264 -0.000305611 -0.001373947 0.000154173 -0.000045930 0.000400605 -0.003698239 -0.003568144 -0.001895212 0.001753798 0.000591840 -0.000523622 -0.000051761 0.000905316 -0.000676349 0.001544628 -0.004218813 0.000801603 0.000727227 -0.000200619 0.001447791 0.002730680 -0.002097273 0.000000241 0.004862552 -0.005319629 -0.001469539 -0.000322848 0.000794396 0.007020942 -0.005343961 -0.001648504 -0.002255411 0.047315407 0.010452730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.326917734664 -767.326972207755 -0.000054473091 -767.327151143976 -0.000178936221 -767.327146131759 0.000005012217 -767.327152354033 -0.000006222274 -767.327152334606 0.000000019427 -767.327152444793 -0.000000110187 -767.327152455556 -0.000000010763 -767.327152456047 -0.000000000491 -767.327152456135 -0.000000000088 -767.327152456138 -0.000000000003 -767.327152456 11 7.633954529799e+02 -4.317344387743e+03 1.520305885424e+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 V V V V V V V V V V V V V V V V V V V V V 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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 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 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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 0.97140 0.85601 1.20272 1.13389 1.04380 0.38511 0.32612 0.37155 1.15914 0.83109 0.82268 0.69563 0.99499 0.97520 1.12490 0.10561 0.09130 0.35566 1.15918 0.83115 0.82608 0.70764 0.96915 0.99787 1.13946 0.11263 0.20395 0.43675 1.17429 0.81398 0.74209 0.39131 0.88967 0.88671 0.83883 -0.07805 -0.19228 0.17204 1.17431 0.81381 0.74771 0.48507 0.88773 0.91165 0.82373 -0.03241 -0.06948 0.16740 1.17425 0.81418 0.72021 0.68458 0.87876 0.91055 0.89058 0.11733 0.18721 0.15498 1.17432 0.81391 0.75815 0.32159 0.87347 0.88360 0.84208 0.00154 -0.08609 0.16906 1.17436 0.81411 0.75243 0.52855 0.88222 0.87270 0.84230 0.13184 0.20087 0.24305 1.17432 0.81425 0.73256 0.62742 0.90717 0.82162 0.90387 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0.51036 0.24820 0.51123 0.28265 0.51048 0.28028 0.51105 0.26893 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 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 -0.282313 -0.156199 -0.383863 0.361410 0.090490 -0.532629 0.248371 -0.442407 -0.365369 -0.420949 -0.344722 -0.635311 -0.254673 -0.230443 -0.501856 0.236679 -0.348173 -0.684544 0.224658 0.208876 0.265626 0.215921 0.257929 0.249079 0.233941 0.326316 0.240774 0.232068 0.238729 0.223590 0.204932 0.225908 0.222296 0.199048 0.241435 0.206114 0.209241 0.220022 0.00000 2.20138300e+00 -4.64410941e-01 7.42304399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5954 -1.1804 1.8867 6.0217 -103.9925 -106.0393 -109.1192 16.0728 5.0762 0.5864 2.3911 0.3444 -2.7355 16.0728 5.0762 0.5864 179.3794 -7.9164 -22.8243 54.9407 -42.1500 30.9236 0.9530 4.8024 -10.8260 -4.1813 -5552.7679 -1905.0991 -402.0684 233.8890 159.8740 40.4310 -2.8728 70.4302 -14.2530 -1377.8947 -1013.5535 -420.1231 14.2490 49.3024 3.2770 0 -767.3271525 5.257E-9 1.412E-5 1.7777533,0.2560405,-2.0337939,11.9497531,3.7740639,0.435981 C01 [X(C15H20N2O1)] 2.201383 -0.4644109 0.7423044 @ -0.000025240 0.000021788 -0.000014550 -0.000006744 0.000018387 0.000007385 0.000008014 0.000032090 0.000031964 -0.000009952 -0.000015986 0.000021559 0.000023031 0.000002144 0.000005260 -0.000023684 0.000028510 0.000010289 -0.000026876 -0.000022335 -0.000010351 0.000018624 0.000006297 -0.000030579 0.000006859 -0.000020563 -0.000004374 -0.000005030 -0.000003776 0.000003670 0.000005652 0.000009398 -0.000001459 0.000008752 0.000001564 0.000012402 0.000009011 0.000012079 -0.000000830 -0.000001694 -0.000000349 -0.000004153 -0.000048348 -0.000040553 -0.000016493 0.000056219 -0.000019229 0.000011620 0.000034974 0.000026991 0.000003407 -0.000012416 -0.000012436 0.000007633 0.000003727 -0.000001103 0.000000356 0.000008568 -0.000003250 0.000010511 -0.000004018 -0.000004104 0.000004662 -0.000006496 -0.000007964 -0.000004162 -0.000009463 0.000010361 -0.000008083 0.000003579 -0.000004332 -0.000004618 -0.000006625 0.000000081 -0.000004450 -0.000013852 -0.000016219 -0.000007189 -0.000003091 0.000004074 -0.000000841 -0.000002018 0.000001701 0.000003589 -0.000002035 -0.000000216 -0.000001429 0.000001447 0.000002600 -0.000000681 0.000006775 0.000001775 0.000001155 0.000010581 0.000001093 0.000001298 0.000000458 0.000005605 -0.000003574 -0.000006546 -0.000004607 -0.000002528 -0.000004849 -0.000008135 -0.000000588 -0.000000252 0.000003543 -0.000003014 0.000005389 -0.000005437 -0.000009926 0.000007567 0.000000514 -0.000002890 224.17329999999987 AuxInfo=1/0/N:18,12,17,13,14,15,10,11,6,9,8,4,5,7,16,3,2,1/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNC3C3CC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s2;s10;s11s13;;s1s3s15;s15;s17;s6;s6;s8;s9;s9;s10;s11;s3;s12;s12;s12;s13;s15;s15;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000192633 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,12,17,13,14,15,10,11,6,9,8,4,5,7,16,3,2,1/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNC3C3CC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s2;s10;s11s13;;s1s3s15;s15;s17;s6;s6;s8;s9;s9;s10;s11;s3;s12;s12;s12;s13;s15;s15;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2774.inp" -scrdir="/scratch/" chk=000192633-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 000192633 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 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 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 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 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 (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| 0.000066 0.000016 0.009698 0.002802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.331728e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.3158971904 220 512 220 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 224.17329999999987 AuxInfo=1/0/N:18,12,17,13,14,15,10,11,6,9,8,4,5,7,16,3,2,1/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNC3C3CC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s2;s10;s11s13;;s1s3s15;s15;s17;s6;s6;s8;s9;s9;s10;s11;s3;s12;s12;s12;s13;s15;s15;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.168147 0.000000 2.330671 4.932433 0.000000 5.087171 2.303011 3.074847 0.000000 5.482503 2.295008 3.387531 1.455899 0.000000 4.016947 3.766600 2.518990 1.511707 2.659670 0.000000 6.789099 1.400005 4.566527 2.335842 1.442783 3.809104 0.000000 6.251840 1.405625 4.167417 1.396787 2.280062 2.598335 2.274539 0.000000 2.872195 4.611251 1.469298 2.570129 3.490475 1.556166 4.619143 3.510061 0.000000 5.237746 3.629426 3.443752 2.648346 1.422503 3.363414 2.465559 3.688956 3.987902 0.000000 7.709330 2.548930 5.528504 3.689872 2.503243 5.104181 1.413399 3.661315 5.833827 2.885231 0.000000 8.535795 1.463200 6.277373 3.716887 3.714598 5.118964 2.543298 2.560311 5.910163 4.971552 3.154371 0.000000 6.361002 4.180531 4.613803 3.861175 2.439948 4.750959 2.800237 4.646483 5.320957 1.408765 2.470757 5.289865 0.000000 7.501638 3.765244 5.524997 4.263368 2.837771 5.464903 2.413207 4.635989 6.105143 2.470260 1.409574 4.547704 1.427153 0.000000 2.459916 6.863857 2.469012 5.244943 5.012924 4.821809 6.132026 6.394417 3.865030 4.393153 6.661325 8.181791 5.077587 6.177419 0.000000 1.271189 6.274408 1.387103 4.365804 4.538924 3.618209 5.781157 5.531490 2.509615 4.243696 6.606405 7.634066 5.285367 6.371651 1.534145 0.000000 2.965566 7.979115 3.684721 6.247973 5.910258 5.713533 7.114864 7.517026 4.950666 5.013943 7.534086 9.350970 5.565720 6.826257 1.547410 2.555046 0.000000 4.415118 8.927587 4.960698 7.433897 6.890266 7.085392 7.945879 8.645904 6.328926 5.867751 8.131414 10.230494 6.092282 7.263772 2.566515 3.927311 1.542522 0.000000 3.859131 4.420294 2.770777 2.161336 2.869404 1.106657 4.192070 3.415928 2.174978 3.151372 5.344485 5.825629 4.541760 5.463528 4.695131 3.562198 5.305943 6.706621 0.000000 4.647702 4.107366 3.440242 2.156360 3.505657 1.107132 4.455926 2.767261 2.162927 4.355954 5.820290 5.300127 5.718908 6.331149 5.790647 4.470039 6.661795 8.082348 1.777353 0.000000 6.676533 2.170686 4.740874 2.248904 3.350470 3.007145 3.300469 1.089585 3.816490 4.741840 4.642227 2.834050 5.735036 5.694953 7.100557 6.095550 8.268260 9.460189 3.935675 2.784340 0.000000 3.599055 4.458173 2.119149 2.824289 3.867026 2.186427 4.725282 3.344725 1.108179 4.612613 5.980020 5.589052 5.867648 6.448449 4.462340 3.212139 5.723738 7.012668 3.088332 2.494318 3.436081 0.000000 2.365289 5.640406 2.069994 3.515691 4.463346 2.200764 5.661531 4.458424 1.104233 4.816903 6.873597 6.928929 6.171964 7.069586 4.053514 2.533865 4.942153 6.409482 2.500502 2.486775 4.636190 1.794083 0.000000 4.447733 4.487541 3.040311 2.989807 2.192735 3.187804 3.467612 4.258804 3.676535 1.096100 3.981179 5.896137 2.179724 3.463650 3.775399 3.572444 4.191141 5.179168 2.695393 4.215904 5.226828 4.506968 4.310404 0.000000 8.717910 2.891747 6.486893 4.530230 3.501000 6.004944 2.197169 4.211996 6.733784 3.980703 1.095501 2.957950 3.465698 2.183249 7.634730 7.601848 8.552525 9.083848 6.327087 6.629833 5.062081 6.760432 7.797941 5.076600 0.000000 3.232141 4.346564 1.022440 2.835649 2.792828 2.816250 3.833353 3.845595 2.147926 2.829538 4.669398 5.661950 3.852891 4.653424 2.586794 2.084629 3.888308 4.954638 3.131201 3.831788 4.571339 2.556015 2.991343 2.691256 5.607811 0.000000 9.286480 2.128879 7.056538 4.311449 4.146055 5.730574 2.896945 3.264420 6.699492 5.284612 3.206974 1.106123 5.441396 4.570709 8.899239 8.387143 9.966393 10.821966 6.299694 5.884955 3.568339 6.491983 7.694885 6.247176 2.824396 6.432103 0.000000 8.759406 2.103642 6.576797 4.017106 4.375862 5.242742 3.423203 2.664693 5.995484 5.732343 4.215893 1.101536 6.220747 5.589214 8.661208 7.961315 9.887251 10.855257 6.060672 5.213326 2.486803 5.535204 6.945481 6.561944 4.058203 6.086013 1.790385 0.000000 8.827879 2.126466 6.514657 4.335775 4.148761 5.753821 2.876938 3.294273 6.330050 5.286635 3.161315 1.105780 5.427858 4.536174 8.228677 7.837668 9.460006 10.211894 6.490653 6.050994 3.616778 5.931660 7.393646 6.263123 2.754192 5.792282 1.795715 1.789154 0.000000 6.548137 5.275330 5.095379 4.795238 3.435270 5.494674 3.895718 5.689130 5.963567 2.171462 3.451745 6.374063 1.095730 2.181681 5.068083 5.508493 5.276113 5.609160 5.127401 6.497535 6.772936 6.609596 6.710773 2.507320 4.356054 4.399828 6.487622 7.314944 6.477676 0.000000 3.349582 6.206912 2.547745 4.854991 4.368462 4.756228 5.354829 5.942121 4.012521 3.674450 5.732888 7.480397 4.173481 5.193603 1.108202 2.192252 2.195600 2.846030 4.683895 5.808241 6.751841 4.547545 4.471007 3.256614 6.678714 2.216978 8.158638 8.059456 7.455103 4.181163 0.000000 2.859753 7.464580 3.064085 5.972262 5.813791 5.558992 6.822097 7.002444 4.394375 5.316950 7.337429 8.702271 5.939646 6.920612 1.109104 2.146408 2.172683 2.753954 5.577179 6.468367 7.633885 4.781691 4.535202 4.803883 8.243490 3.180156 9.497484 9.132265 8.649585 5.952331 1.781733 0.000000 8.397181 4.695020 6.488180 5.357451 3.933289 6.553076 3.411772 5.672874 7.156377 3.452874 2.169790 5.276196 2.184302 1.095735 6.878149 7.243414 7.425954 7.668838 6.513697 7.424127 6.712086 7.494207 8.111928 4.355332 2.509232 5.589488 5.180070 6.359046 5.136989 2.497865 5.845422 7.579818 0.000000 3.249267 7.664458 3.750085 5.889267 5.467339 5.377946 6.726230 7.224379 4.906252 4.438327 7.119711 9.072938 4.984159 6.337010 2.181218 2.835706 1.108074 2.184253 4.795815 6.334498 8.028143 5.811531 4.931194 3.510309 8.174315 3.920622 9.589047 9.651899 9.271500 4.623305 2.524679 3.088360 6.940014 0.000000 2.612025 8.641238 4.026651 6.746552 6.609717 5.985424 7.885344 8.028140 5.109258 5.819007 8.427560 10.034910 6.510642 7.794165 2.161798 2.703666 1.105119 2.191295 5.555294 6.821345 8.683314 5.890295 4.860238 4.919408 9.461496 4.468444 10.683425 10.485237 10.199685 6.265025 3.088537 2.531289 8.446880 1.772737 0.000000 5.025366 8.520883 5.078511 7.256971 6.523717 7.134370 7.445744 8.409898 6.505829 5.431408 7.462537 9.764508 5.428348 6.511005 2.836539 4.292565 2.202681 1.106763 6.791234 8.190525 9.296023 7.151015 6.763837 4.895329 8.365878 4.849043 10.307754 10.470506 9.678481 4.875828 2.668139 3.103862 6.809174 2.559234 3.117709 0.000000 4.640148 9.432018 5.300831 7.986173 7.526385 7.615851 8.529924 9.129876 6.673346 6.625048 8.742924 10.688929 6.875600 7.958469 2.834019 4.215532 2.196722 1.106704 7.356913 8.584648 9.887164 7.231056 6.720714 6.000022 9.652717 5.321107 11.357016 11.267525 10.597647 6.470115 3.226532 2.565006 8.362165 3.109299 2.550228 1.786902 0.000000 5.051344 9.775596 5.833633 8.216229 7.650607 7.803417 8.746845 9.481900 7.135172 6.533361 8.892853 11.105988 6.704668 7.932841 3.529666 4.743709 2.197902 1.105358 7.301601 8.775413 10.309350 7.898177 7.126475 5.767211 9.861709 5.888592 11.641197 11.751067 11.132169 6.094860 3.852936 3.777576 8.281455 2.526304 2.544782 1.786886 1.786431 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:18,12,17,13,14,15,10,11,6,9,8,4,5,7,16,3,2,1/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38O1NNC3C3CC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s2;s10;s11s13;;s1s3s15;s15;s17;s6;s6;s8;s9;s9;s10;s11;s3;s12;s12;s12;s13;s15;s15;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6405831 0.2284933 0.1795313 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= 9810 LenP2D= 31432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.21D-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= 215 215 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.952053301968 -766.911532510718 0.040520791249 -767.190919912627 -0.279387401909 -767.077673702029 0.113246210598 -767.291670691791 -0.213996989762 -767.325073473765 -0.033402781975 -767.326724014200 -0.001650540434 -767.326979941005 -0.000255926806 -767.326997644582 -0.000017703577 -767.327000784356 -0.000003139773 -767.327153847727 -0.000153063371 -767.327154241314 -0.000000393587 -767.327154107695 0.000000133620 -767.327154343606 -0.000000235912 -767.327154353161 -0.000000009555 -767.327154354465 -0.000000001304 -767.327154354508 -0.000000000043 -767.327154354517 -0.000000000009 -767.327154355 18 7.633954324528e+02 -4.317344343484e+03 1.520305859487e+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=300908175. 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= 1.02D-14 1.00D-09 XBig12= 3.98D+02 1.19D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.16D+02 1.78D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.56D-01 7.06D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.33D-04 8.18D-04. 67 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.71D-08 9.47D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.02D-12 8.33D-08. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 6.89D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.879 -8.140 206.674 -24.601 -1.192 114.438 366.230 -14.014 397.707 -75.711 -2.681 199.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2949.600S 2017-10-18T21:39:29.000+02:00 -18.71541 -14.05275 -14.01360 -9.98541 -9.94868 -9.93731 -9.93286 -9.92525 -9.90894 -9.90654 -9.90413 -9.90394 -9.90376 -9.90329 -9.90013 -9.89645 -9.88586 -9.87747 -0.92801 -0.90866 -0.83059 -0.77059 -0.73995 -0.71088 -0.69126 -0.67807 -0.65648 -0.63739 -0.61660 -0.57384 -0.56127 -0.53187 -0.52761 -0.51373 -0.50316 -0.46540 -0.44916 -0.44069 -0.42550 -0.42336 -0.41726 -0.40555 -0.39711 -0.38892 -0.38509 -0.37315 -0.36781 -0.36531 -0.35891 -0.35085 -0.34224 -0.33315 -0.32692 -0.31767 -0.31112 -0.30117 -0.29792 -0.29378 -0.29153 -0.28360 -0.27576 -0.24489 -0.20563 -0.20320 -0.18756 -0.17797 -0.04940 -0.01643 -0.00761 0.01930 0.06746 0.06979 0.07449 0.09071 0.09259 0.10047 0.10798 0.11290 0.11732 0.12294 0.12708 0.13241 0.13480 0.13841 0.14067 0.14850 0.15516 0.15731 0.16085 0.16740 0.17829 0.18235 0.18414 0.19490 0.19653 0.19984 0.21002 0.21145 0.21861 0.22520 0.22949 0.23450 0.24116 0.25121 0.25738 0.26165 0.26700 0.27108 0.27770 0.28271 0.28556 0.29766 0.30589 0.30769 0.31676 0.32541 0.33190 0.33958 0.34918 0.35072 0.35786 0.36422 0.37321 0.37581 0.37684 0.38541 0.39721 0.40130 0.40377 0.40884 0.41633 0.41676 0.42090 0.43073 0.44273 0.44722 0.45768 0.46750 0.47284 0.49031 0.50808 0.52521 0.52807 0.53770 0.54419 0.55160 0.56474 0.58976 0.60126 0.61157 0.63894 0.64967 0.66156 0.68233 0.68903 0.70546 0.72562 0.73398 0.75140 0.79268 0.81248 0.83071 0.85037 0.87612 0.89133 0.89524 0.90229 0.92140 0.93441 0.94324 0.95587 0.97106 0.97817 1.00283 1.00960 1.02758 1.03877 1.04859 1.05585 1.07192 1.08122 1.08245 1.11366 1.11615 1.12074 1.13860 1.14630 1.15759 1.16094 1.18353 1.20313 1.22504 1.24249 1.25124 1.30300 1.31254 1.36685 1.40681 1.45037 1.48038 1.51491 1.70812 22.30738 22.42684 22.50270 22.53013 22.56147 22.57177 22.58390 22.59468 22.63886 22.65488 22.66832 22.67411 22.68829 22.75470 22.79814 31.49669 31.52038 41.57619 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 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 -0.282295 -0.156200 -0.383812 0.361452 0.090452 -0.532642 0.248343 -0.442385 -0.365419 -0.420955 -0.344679 -0.635302 -0.254678 -0.230447 -0.501844 0.236586 -0.348136 -0.684561 0.224663 0.208873 0.265621 0.215939 0.257948 0.249080 0.233931 0.326321 0.240773 0.232065 0.238729 0.223595 0.204933 0.225910 0.222295 0.199040 0.241425 0.206116 0.209241 0.220023 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 C C C C C C C C C C C C C C C -0.282295 -0.156200 -0.057491 0.361452 0.090452 -0.099106 0.248343 -0.176764 0.108467 -0.171875 -0.110749 0.076265 -0.031083 -0.008152 -0.071001 0.236586 0.092330 -0.049181 0.00000 2.18665170e+00 4.61316709e-01 -7.86456430e-01 2.13879074e+02 -8.13955511e+00 2.06674091e+02 -2.46007702e+01 -1.19195853e+00 1.14437648e+02 -12.5933 -7.1049 0.0002 0.0007 0.0007 4.1659 14.3952 19.1366 31.9693 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 12.1078 18.1341 31.9025 48.3410 75.5598 82.4504 86.5577 117.9076 141.1525 160.0662 194.7990 221.7903 227.0698 232.5952 248.9825 287.3023 315.2893 343.1596 415.4810 428.3102 460.7880 522.6229 526.6109 545.7033 572.8188 578.5005 593.3299 619.4317 645.2360 700.1606 745.0569 747.6836 751.3668 763.1631 767.7833 798.0136 824.5463 853.0945 868.8295 882.6691 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