Gaussian 09 GINC-KIMIK2063 CBGUSER 000256110 EM64L-G09RevD.01 12-Feb-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 246.22359999999986 0 1 AuxInfo=1/0/N:13,11,9,7,6,8,10,18,16,17,12,15,14,4,5,3,2,1/E:(9,10)(14,15)/CRV:8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:39SO1NN2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s2s3;s3s4s5;s4;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13282.inp" -scrdir="/scratch/" chk=000256110.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 000256110 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 17 17 18 12 14 14 14 15 36 15 16 15 17 7 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 31 32 33 34 35 18 37 18 38 39 1.8237 1.8148 1.1941 1.4092 1.4146 1.0353 1.3752 1.3578 1.3878 1.3543 1.5347 1.5344 1.1076 1.1072 1.5345 1.1073 1.1071 1.5371 1.1071 1.1079 1.5352 1.1069 1.107 1.5209 1.1091 1.1102 1.5271 1.1076 1.1077 1.1132 1.1074 1.096 1.0957 1.0959 1.4027 1.0989 1.405 1.0984 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 14 15 15 15 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 1 1 1 10 10 31 11 11 11 33 33 34 1 1 2 3 3 4 4 4 18 5 5 18 16 16 17 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 15 36 36 16 17 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 2 3 3 4 5 5 18 37 37 18 38 38 17 39 39 101.3744 125.6771 119.793 114.5299 116.4957 116.5094 111.3661 109.8113 109.8508 109.8996 109.9786 105.7836 111.392 109.8764 109.9255 109.8397 109.8586 105.7968 111.2047 109.8465 109.7956 110.0704 109.8844 105.9028 111.4764 109.9952 109.9692 109.7738 109.7597 105.7053 110.7017 109.6326 109.5418 110.8069 110.394 105.6379 111.7024 109.8753 109.8592 109.7065 109.697 105.8314 108.9487 109.9516 107.197 111.5532 112.2028 106.8782 111.6134 111.1829 111.6292 107.4025 107.3668 107.4156 122.5299 108.2312 129.2385 120.7349 114.3291 124.936 122.3287 115.6552 122.0161 122.1481 116.0555 121.7964 117.582 121.2557 121.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 15 15 36 36 14 14 36 36 16 16 15 15 17 17 15 15 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 4 4 37 37 5 5 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 15 15 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 10 31 32 2 3 1 2 1 2 4 5 4 5 3 5 18 37 3 4 18 38 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 17 39 17 39 16 39 16 39 109.0067 -13.5305 -129.3592 4.6748 -175.5303 -178.0729 1.7039 1.8732 -178.3501 0.8427 -179.2519 -179.1058 0.7996 179.986 0.0912 -0.0375 179.9837 -179.9737 -0.0729 0.0 -179.9959 -179.9562 58.0913 -57.9461 58.0776 -63.8749 -179.9122 -57.863 -179.8155 64.1472 -179.9616 57.9402 -58.1329 -58.0466 179.8552 63.7821 58.0191 -64.0792 179.8477 -179.9905 58.002 -58.0188 -58.0167 179.9758 63.9549 57.9607 -64.0468 179.9324 -179.7963 -57.2499 58.2369 -57.828 64.7184 -179.7948 58.4268 -179.0269 -63.5401 179.9678 -58.0407 57.9996 -57.8969 64.0946 -179.8651 57.8751 179.8666 -64.0931 177.3689 -61.0632 58.8296 55.5093 177.0772 -63.0299 -61.1652 60.4027 -179.7045 -60.1324 179.9634 60.0318 177.7791 57.8748 -62.0568 61.9292 -57.9751 -177.9067 -0.0272 179.9915 179.9503 -0.031 0.0469 -179.9717 -179.9574 0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 11935 NPrTT= 59093 LenC2= 8782 LenP2D= 27084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.50D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00271 0.00300 0.00303 0.00310 0.00314 0.00369 0.00411 0.00488 0.01050 0.01533 0.01651 0.01948 0.02033 0.02075 0.02094 0.02120 0.02157 0.03409 0.03422 0.03436 0.03480 0.03505 0.03651 0.03937 0.04662 0.04770 0.04776 0.04785 0.04809 0.04832 0.04877 0.05481 0.05567 0.05638 0.06266 0.08178 0.08283 0.08400 0.08416 0.08425 0.08436 0.11602 0.12101 0.12174 0.12253 0.12270 0.12277 0.12290 0.13810 0.15526 0.15989 0.16000 0.16000 0.16003 0.16011 0.16042 0.16816 0.20913 0.21904 0.21907 0.21918 0.21977 0.22076 0.22107 0.22201 0.23178 0.23940 0.24654 0.24946 0.25139 0.25713 0.26202 0.28758 0.28955 0.29005 0.29039 0.29381 0.29790 0.30843 0.32156 0.32665 0.32705 0.32797 0.32836 0.32850 0.32859 0.32868 0.32890 0.32900 0.32906 0.32918 0.32926 0.33001 0.33806 0.33859 0.34069 0.34136 0.34280 0.35299 0.35451 0.41566 0.42174 0.42522 0.44048 0.44340 0.47134 0.48923 0.51448 0.53978 1.01209 RFO step: Lambda=-1.97819676D-08. 1 2 0.00157806 0.00000100 0.00000055 0.00000001 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 3.57827 3.56539 2.35311 2.64522 2.65347 1.93853 2.57567 2.57983 2.60343 2.57076 2.92052 2.92117 2.09706 2.09786 2.92025 2.09798 2.09819 2.92542 2.09803 2.09676 2.92150 2.09832 2.09801 2.90273 2.09325 2.09101 2.91788 2.09627 2.09621 2.08600 2.08541 2.09100 2.08938 2.09108 2.66984 2.07019 2.67498 2.06975 2.06405 1.69983 2.26161 2.05561 1.96593 2.01514 2.02250 1.97705 1.90644 1.90712 1.90515 1.90856 1.85559 1.97633 1.90643 1.90824 1.90694 1.90737 1.85458 1.96340 1.90773 1.90630 1.91481 1.90899 1.85972 1.97834 1.90897 1.90795 1.90559 1.90510 1.85375 1.95064 1.91341 1.90826 1.91773 1.90227 1.86969 1.97202 1.90506 1.90446 1.91218 1.91207 1.85432 1.97099 1.84248 1.82650 1.94062 1.96384 1.91226 1.93669 1.94706 1.93709 1.88128 1.87756 1.88135 2.15468 1.90088 2.22762 2.10597 1.96414 2.21308 2.14543 2.01542 2.12233 2.13527 2.02441 2.12350 2.03495 2.12440 2.12384 1.48545 -0.63835 -2.65599 0.08638 -3.05931 -3.11683 0.02045 0.03451 -3.11140 0.01475 -3.12657 -3.13619 0.00568 -3.13868 0.00260 -0.00068 -3.14159 3.13912 -0.00217 -0.00021 3.14127 3.13658 1.00726 -1.01541 1.00906 -1.12027 3.14025 -1.01421 3.13966 1.11699 -3.13126 1.02035 -1.00811 -1.00302 -3.13459 1.12013 1.02032 -1.11125 -3.13971 -3.13670 1.01567 -1.00727 -1.00767 -3.13847 1.12177 1.01480 -1.11601 -3.13895 3.12939 -1.02310 1.02173 -1.02624 1.10446 -3.13390 1.00777 3.13847 -1.09989 3.14094 -1.01012 1.00938 -1.00955 1.12258 -3.14111 1.00991 -3.14114 -1.12164 3.13885 -1.07687 1.07572 1.01064 3.07810 -1.05249 -1.03319 1.03427 -3.09632 -1.04028 -3.13833 1.04644 3.11477 1.01672 -1.08169 1.08701 -1.01104 -3.10946 -0.00135 3.14136 3.13951 -0.00095 0.00182 -3.14090 -3.13965 0.00082 0.00002 0.00004 -0.00007 0.00003 0.00003 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 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 0.00000 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 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0.00011 0.00007 0.00013 -0.00002 -0.00006 0.00020 0.00021 0.00022 0.00021 0.00022 0.00023 0.00021 0.00022 0.00023 0.00037 0.00039 0.00040 0.00035 0.00037 0.00038 0.00037 0.00040 0.00041 0.00028 0.00028 0.00027 0.00025 0.00025 0.00024 0.00026 0.00026 0.00024 0.00013 0.00009 0.00010 0.00012 0.00009 0.00009 0.00009 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00016 -0.00020 -0.00010 -0.00016 -0.00020 -0.00006 -0.00013 -0.00017 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 0.00008 0.00008 -0.00003 -0.00002 -0.00007 -0.00008 -0.00003 -0.00004 0.00013 0.00015 -0.00004 0.00001 0.00008 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00007 -0.00006 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00003 0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00007 0.00009 0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00114 0.00121 0.00120 -0.00046 -0.00056 -0.00066 -0.00077 -0.00140 -0.00151 -0.00154 -0.00139 -0.00083 -0.00068 -0.00009 -0.00026 0.00005 0.00008 0.00007 0.00023 0.00002 0.00000 0.00034 0.00035 0.00036 0.00033 0.00034 0.00034 0.00033 0.00034 0.00034 0.00041 0.00045 0.00045 0.00041 0.00045 0.00045 0.00042 0.00047 0.00047 0.00024 0.00023 0.00023 0.00023 0.00022 0.00022 0.00023 0.00022 0.00022 0.00032 0.00034 0.00028 0.00031 0.00033 0.00027 0.00027 0.00029 0.00023 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00026 -0.00040 -0.00033 -0.00026 -0.00040 -0.00033 -0.00020 -0.00034 -0.00027 -0.00009 -0.00008 -0.00007 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 0.00016 0.00010 0.00013 0.00008 -0.00019 -0.00014 -0.00017 -0.00012 3.57840 3.56554 2.35307 2.64523 2.65355 1.93852 2.57566 2.57985 2.60340 2.57078 2.92051 2.92114 2.09706 2.09786 2.92025 2.09799 2.09820 2.92544 2.09804 2.09677 2.92149 2.09832 2.09802 2.90270 2.09326 2.09103 2.91787 2.09628 2.09622 2.08599 2.08541 2.09101 2.08940 2.09109 2.66985 2.07018 2.67499 2.06975 2.06405 1.69985 2.26161 2.05568 1.96587 2.01516 2.02250 1.97702 1.90643 1.90712 1.90518 1.90856 1.85559 1.97635 1.90642 1.90824 1.90693 1.90737 1.85458 1.96342 1.90773 1.90633 1.91476 1.90899 1.85970 1.97834 1.90896 1.90794 1.90559 1.90510 1.85376 1.95070 1.91338 1.90829 1.91773 1.90226 1.86965 1.97202 1.90506 1.90446 1.91218 1.91206 1.85431 1.97087 1.84242 1.82659 1.94065 1.96389 1.91226 1.93669 1.94706 1.93710 1.88127 1.87757 1.88135 2.15469 1.90082 2.22766 2.10601 1.96409 2.21308 2.14542 2.01544 2.12233 2.13527 2.02442 2.12350 2.03495 2.12440 2.12384 1.48659 -0.63714 -2.65480 0.08592 -3.05987 -3.11749 0.01968 0.03311 -3.11291 0.01321 -3.12796 -3.13701 0.00500 -3.13877 0.00234 -0.00062 -3.14151 3.13919 -0.00195 -0.00019 3.14127 3.13693 1.00761 -1.01505 1.00938 -1.11993 3.14059 -1.01387 3.13999 1.11733 -3.13085 1.02080 -1.00766 -1.00261 -3.13414 1.12059 1.02075 -1.11078 -3.13924 -3.13647 1.01591 -1.00703 -1.00744 -3.13825 1.12200 1.01502 -1.11579 -3.13873 3.12971 -1.02276 1.02201 -1.02593 1.10479 -3.13363 1.00803 3.13875 -1.09967 3.14096 -1.01009 1.00940 -1.00954 1.12260 -3.14109 1.00994 -3.14111 -1.12161 3.13859 -1.07727 1.07539 1.01038 3.07770 -1.05282 -1.03339 1.03394 -3.09659 -1.04037 -3.13841 1.04636 3.11467 1.01663 -1.08178 1.08691 -1.01112 -3.10954 -0.00120 3.14146 3.13965 -0.00088 0.00162 -3.14104 -3.13982 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000007 0.005977 0.001578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.324952e-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 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 17 17 18 12 14 14 14 15 36 15 16 15 17 7 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 31 32 33 34 35 18 37 18 38 39 1.8935 1.8867 1.2452 1.3998 1.4042 1.0258 1.363 1.3652 1.3777 1.3604 1.5455 1.5458 1.1097 1.1101 1.5453 1.1102 1.1103 1.5481 1.1102 1.1096 1.546 1.1104 1.1102 1.5361 1.1077 1.1065 1.5441 1.1093 1.1093 1.1039 1.1035 1.1065 1.1057 1.1066 1.4128 1.0955 1.4155 1.0953 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 14 14 15 15 15 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 1 1 1 10 10 31 11 11 11 33 33 34 1 1 2 3 3 4 4 4 18 5 5 18 16 16 17 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 15 36 36 16 17 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 2 3 3 4 5 5 18 37 37 18 38 38 17 39 39 97.3929 129.5809 117.7778 112.6393 115.459 115.8805 113.2766 109.2307 109.27 109.1571 109.3522 106.3177 113.2354 109.2303 109.3343 109.2594 109.2841 106.2596 112.4944 109.3046 109.2227 109.7105 109.3769 106.5539 113.3504 109.376 109.3173 109.182 109.1544 106.2122 111.7634 109.6301 109.3354 109.8781 108.9919 107.1255 112.9885 109.1516 109.1176 109.56 109.5534 106.2447 112.9295 105.5666 104.6505 111.1891 112.5198 109.5646 110.9643 111.5583 110.9872 107.7893 107.5762 107.7937 123.4538 108.9126 127.6332 120.6631 112.5367 126.8002 122.9241 115.4753 121.6006 122.3422 115.9903 121.6675 116.5939 121.7191 121.687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 15 15 36 36 14 14 36 36 16 16 15 15 17 17 15 15 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 4 4 37 37 5 5 38 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 15 15 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 10 31 32 2 3 1 2 1 2 4 5 4 5 3 5 18 37 3 4 18 38 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 17 39 17 39 16 39 16 85.1102 -36.5746 -152.1773 4.9493 -175.2854 -178.5809 1.1717 1.9772 -178.2701 0.8448 -179.1395 -179.6902 0.3255 -179.833 0.1488 -0.0388 -179.9996 179.8586 -0.1245 -0.0119 179.9814 179.7129 57.7117 -58.1787 57.8147 -64.1865 179.923 -58.1097 179.889 63.9986 -179.4082 58.4618 -57.7605 -57.4688 -179.5988 64.1789 58.4603 -63.6697 -179.892 -179.72 58.1938 -57.7121 -57.735 -179.8213 64.2729 58.1437 -63.9426 -179.8484 179.3007 -58.6193 58.5408 -58.7993 63.2807 -179.5592 57.7408 179.8208 -63.0191 179.9625 -57.8754 57.8333 -57.8432 64.3189 -179.9724 57.8638 -179.9741 -64.2654 179.8429 -61.7003 61.6342 57.9054 176.3622 -60.3033 -59.1974 59.2594 -177.4061 -59.6037 -179.813 59.9564 178.4634 58.254 -61.9765 62.2809 -57.9284 -178.159 -0.0776 179.9868 179.8808 -0.0547 0.1041 -179.9603 -179.8888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.22359999999986 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6.758379 7.502154 8.722624 1.109714 2.179385 2.178730 2.807626 2.791652 4.249656 4.215951 5.271117 5.625216 7.599363 8.625842 9.686565 9.695266 0.000000 5.533775 6.005931 7.311893 8.520523 9.369302 1.110140 2.180211 2.181576 2.810725 2.802744 4.254918 4.231894 5.276967 6.200432 8.362404 9.734781 10.471053 10.692010 1.776551 0.000000 6.985037 6.471147 8.483951 9.089525 10.589391 2.179744 1.110205 2.808099 2.179996 4.245797 2.810128 5.246819 4.249445 7.172387 9.344296 10.218635 11.548618 11.432995 2.534420 3.095332 0.000000 7.001399 7.183862 8.934253 9.949373 11.131022 2.181175 1.110316 2.813439 2.180398 4.256169 2.813758 5.263278 4.252397 7.635053 9.977636 11.173086 12.216855 12.292186 3.095645 2.535561 1.776409 0.000000 4.568775 5.200680 6.754723 8.086964 9.036993 2.181028 2.815250 1.110232 4.257212 2.188253 5.290689 2.791590 6.693316 5.445856 7.930715 9.403280 10.215546 10.438727 3.094871 2.534381 3.137736 2.590287 0.000000 4.559391 4.174148 6.160453 7.012895 8.373369 2.179463 2.808195 1.109556 4.248950 2.183436 5.278591 2.777687 6.681244 4.789912 7.129900 8.256363 9.417897 9.422308 2.533127 3.095692 2.577126 3.134790 1.779238 0.000000 8.087072 8.200700 9.708448 10.619209 11.686675 2.813110 2.181638 4.256657 1.110382 5.276383 2.179707 6.668807 2.802327 8.584666 10.637884 11.736324 12.691789 12.766829 3.135073 2.586026 3.096671 2.536011 4.452239 4.787544 0.000000 8.068703 7.580350 9.291225 9.814086 11.167319 2.808350 2.180758 4.250130 1.110221 5.263987 2.179228 6.652277 2.801991 8.171707 10.041789 10.827559 12.045286 11.937503 2.577722 3.132645 2.536869 3.096318 4.789197 4.440194 1.775924 0.000000 3.036557 4.259551 5.091119 6.749849 7.221547 2.807961 4.254271 2.185328 5.279769 1.107700 6.692082 2.177972 7.818103 4.058793 6.314319 8.053142 8.443849 8.870617 3.122716 2.581384 4.786120 4.454680 2.542775 3.099133 5.167325 5.451232 0.000000 3.033899 2.926237 4.283184 5.425244 6.383093 2.802270 4.242260 2.180642 5.266607 1.106517 6.674599 2.165669 7.800613 3.135028 5.284196 6.686117 7.469813 7.657721 2.563857 3.132796 4.430013 4.784398 3.099034 2.530646 5.454039 5.141501 1.781356 0.000000 9.508629 9.452751 11.277277 12.069648 13.387621 4.252580 2.809343 5.283489 2.178509 6.688188 1.109300 7.803346 2.182112 10.006159 12.219903 13.202460 14.394365 14.361614 4.783581 4.447409 3.130527 2.583474 5.173739 5.457753 2.533766 3.093215 6.821360 7.031068 0.000000 9.492402 8.919714 10.919682 11.367525 12.936237 4.248873 2.808466 5.277838 2.178044 6.677828 1.109268 7.788766 2.182002 9.653798 11.704269 12.401457 13.827270 13.629412 4.437840 4.785053 2.578630 3.135047 5.465969 5.155729 3.093270 2.532381 7.038034 6.790965 1.774675 0.000000 2.434306 2.425228 4.083083 5.313163 6.365499 4.262617 5.301273 2.831705 6.700548 2.191740 7.843150 1.103862 9.213163 2.711669 5.186697 6.648640 7.500332 7.681141 4.435306 4.799731 5.178474 5.497437 3.175967 2.601844 7.058718 6.810137 3.102958 2.514127 7.976097 7.756755 0.000000 2.420813 3.939614 4.925241 6.669631 7.209571 4.291356 5.333060 2.850999 6.737740 2.208114 7.882406 1.103550 9.255502 3.742780 6.238328 8.033049 8.476883 8.900220 4.810639 4.483581 5.507473 5.228117 2.637986 3.171328 6.866113 7.078007 2.554619 3.105123 7.811435 7.997832 1.803381 0.000000 10.669507 10.124071 11.878235 12.263687 13.694678 5.312461 4.282682 6.719127 2.841778 7.841657 2.197979 9.202257 1.106510 10.767878 12.571676 13.195851 14.511081 14.323427 5.191632 5.493460 4.472210 4.815305 7.076566 6.837601 3.162170 2.613926 7.973341 7.755340 3.108367 2.548975 9.327914 9.540834 0.000000 11.527457 11.154335 12.994889 13.505547 14.945274 6.098048 4.781546 7.361431 3.540271 8.662307 2.204827 9.913330 1.105654 11.796406 13.785266 14.506270 15.830497 15.673010 6.260438 6.267865 4.937283 4.942386 7.473942 7.459589 3.819817 3.817846 8.790784 8.770688 2.531675 2.529507 10.033898 10.077443 1.787284 0.000000 10.687189 10.602419 12.213178 12.924302 14.128048 5.318444 4.285307 6.726103 2.844899 7.853605 2.198300 9.217379 1.106551 11.089954 13.059413 13.959054 15.059327 15.029466 5.495236 5.203703 4.814921 4.475070 6.854078 7.071546 2.617681 3.166642 7.784981 7.971028 2.547464 3.108460 9.514594 9.386603 1.785581 1.787368 0.000000 2.639817 3.247388 1.025823 3.272868 2.349743 7.464873 8.910837 6.523119 9.959997 5.051804 11.382320 4.369430 12.483576 2.085699 2.032950 4.339637 3.707327 4.571932 7.226708 7.562660 9.028389 9.302661 7.039931 6.687450 10.038257 9.779948 5.186138 4.709310 11.691492 11.469863 4.550045 5.038994 12.379222 13.472290 12.589638 0.000000 6.858422 4.644349 4.483937 2.085760 3.872771 9.484518 10.582176 8.838342 11.418137 7.910437 12.609597 7.567965 13.560114 4.993686 3.285446 1.095497 3.420831 2.195037 8.786875 10.044703 10.228929 11.330091 9.716890 8.415559 11.891501 10.843758 8.567946 7.064072 13.242296 12.310071 7.018170 8.543309 13.113682 14.432027 14.000718 5.300999 0.000000 6.947787 6.356772 4.400098 3.885544 2.087139 11.135334 12.547089 10.405208 13.406432 9.020056 14.825738 8.509705 15.764577 5.747949 3.302744 3.420607 1.095267 2.198006 10.603499 11.308121 12.535225 13.139420 11.104783 10.394761 13.554840 12.965242 9.224771 8.367710 15.330003 14.810741 8.432539 9.288454 15.428997 16.767126 15.934885 4.344074 4.364119 0.000000 7.892896 6.364525 5.213016 3.428366 3.421058 11.292211 12.546759 10.641628 13.350531 9.476317 14.654245 9.065449 15.556228 6.246653 3.811602 2.193559 2.195685 1.092248 10.614910 11.673758 12.338734 13.263126 11.471726 10.399031 13.678975 12.780423 9.921019 8.666991 15.271289 14.471725 8.719579 9.977377 15.105099 16.493997 15.880821 5.640222 2.561112 2.564276 0.000000 0.7469231 0.0879774 0.0812275 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= 206 206 206 206 206 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 59093 LenC2= 8915 LenP2D= 27300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.53D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 207 207 207 207 207 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1143.98711458862 -1143.75938861629 0.227725972328 -1144.27439400035 -0.515005384065 -1144.38252068836 -0.108126688004 -1144.43823265095 -0.055711962591 -1144.44889881785 -0.010666166898 -1144.45014797668 -0.001249158835 -1144.45029357423 -0.000145597553 -1144.45030998841 -0.000016414172 -1144.45032445058 -0.000014462176 -1144.45032055305 0.000003897533 -1144.45032504570 -0.000004492653 -1144.45032510573 -0.000000060029 -1144.45032514652 -0.000000040787 -1144.45032515036 -0.000000003840 -1144.45032515068 -0.000000000324 -1144.45032515072 -0.000000000039 -1144.45032515073 -0.000000000007 -1144.45032515 18 1.140210265354e+03 -5.270126282279e+03 1.692089394045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.34270167e-01 2.70321426e-01 -2.73150314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008005537 0.025567078 0.021162886 0.012755256 -0.073602228 -0.036672423 -0.014238835 -0.003895559 -0.009081915 0.010383012 0.006215143 0.008249898 0.014688386 0.000651084 0.007328563 0.000211079 -0.004868894 0.002220801 -0.000513051 0.005198139 -0.002892332 -0.001480007 0.003468853 -0.001964293 0.001629169 -0.005204908 0.002166741 0.007825162 -0.001139934 -0.003575340 0.000994192 0.000249492 -0.000617140 0.009162310 -0.013618654 0.002996750 0.005784236 -0.002129620 -0.000959633 -0.020568198 0.061652901 0.025490539 -0.009177958 0.000780756 -0.003868565 0.003246534 -0.003191179 -0.000097030 -0.001556064 0.005039411 0.001904564 -0.007853068 -0.002273207 -0.005005522 -0.000554778 -0.001015450 -0.001268590 0.000628856 0.000800771 0.001761315 -0.000650184 -0.000775902 -0.001620845 0.000609912 0.000938048 0.001749488 0.000833089 0.000897081 0.001823268 -0.000437910 -0.000443444 -0.001411319 0.000722156 0.001097785 0.001853196 -0.000653186 -0.000958165 -0.001806600 -0.000236393 -0.001201598 0.001281497 -0.000966457 -0.001826979 0.001847916 -0.000483725 0.000616533 0.001324310 -0.001203377 -0.000428221 -0.000716986 -0.003105905 0.006391379 -0.000192839 0.000131633 0.002161675 -0.001972639 -0.002670987 0.000741255 -0.006240723 0.006365361 -0.003124614 -0.000562944 0.000779382 0.005995926 0.003298059 0.000703363 -0.008207193 -0.004204034 -0.000111242 0.001971363 0.001004709 0.001423504 -0.001371655 -0.000011430 -0.004409729 -0.001157270 -0.002721359 0.073602228 0.011276490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.46292419357 -1144.46302245049 -0.000098256920 -1144.46302315799 -0.000000707502 -1144.46302325468 -0.000000096695 -1144.46302373270 -0.000000478016 -1144.46302373827 -0.000000005571 -1144.46302373845 -0.000000000186 -1144.46302373858 -0.000000000130 -1144.46302373860 -0.000000000013 -1144.46302374 9 1.139663818840e+03 -5.263056133415e+03 1.688896953488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74106 1.22732 0.97822 1.00748 1.07756 0.85602 1.79330 1.80277 1.79900 0.21173 0.21066 0.21105 0.63258 0.74858 0.70219 0.47611 0.76028 0.65675 1.13256 0.85911 0.98263 0.84912 1.20015 1.04288 1.12397 0.36183 0.26824 0.32804 1.15915 0.83113 0.82920 0.71404 0.99905 1.06856 1.05814 0.12061 0.28345 0.28833 1.15978 0.83027 0.89576 0.73279 1.07802 0.95992 0.88460 0.23353 0.16185 0.05381 1.15976 0.83033 0.88942 0.73644 0.90660 1.01353 1.00576 -0.00859 0.27651 0.27071 1.17431 0.81422 0.72386 0.62012 0.86686 0.89046 0.89383 0.07282 0.16303 0.16112 1.17431 0.81422 0.72406 0.61785 0.86672 0.89053 0.89419 0.07233 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0.29907 0.51346 0.29752 0.51237 0.28052 0.51168 0.25296 0.51421 0.29131 0.51414 0.29030 0.50423 0.20161 0.51028 0.22563 0.51092 0.27895 0.51142 0.27352 0.51095 0.27957 0.48294 0.16147 0.51425 0.23103 0.51489 0.23237 0.51030 0.24922 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 S O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.107328 -0.148527 -0.351652 0.009662 -0.080467 -0.380627 -0.371830 -0.368808 -0.352470 -0.305796 -0.356513 -0.703684 -0.696215 -0.033979 0.057211 -0.256661 -0.269059 -0.163112 0.197273 0.192017 0.191401 0.188718 0.189080 0.201301 0.187423 0.189012 0.207107 0.235355 0.194482 0.195568 0.294158 0.264088 0.210128 0.215063 0.209476 0.355590 0.254724 0.252748 0.240484 0.00000 -6.37529173e-01 3.01311567e-01 -4.01045223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6204 0.7659 -1.0194 2.0619 -89.4969 -120.0746 -111.9371 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AuxInfo=1/0/N:13,11,9,7,6,8,10,18,16,17,12,15,14,4,5,3,2,1/E:(9,10)(14,15)/CRV:8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:39SO1NN2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s2s3;s3s4s5;s4;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000256110 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H21N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.22359999999986 0 1 AuxInfo=1/0/N:13,11,9,7,6,8,10,18,16,17,12,15,14,4,5,3,2,1/E:(9,10)(14,15)/CRV:8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:39SO1NN2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s2s3;s3s4s5;s4;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14106.inp" -scrdir="/scratch/" chk=000256110-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 000256110 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000310 0.000077 0.081154 0.027653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.0323357084 230 528 230 72 72 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 39 39 39 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 0 246.22359999999986 AuxInfo=1/0/N:13,11,9,7,6,8,10,18,16,17,12,15,14,4,5,3,2,1/E:(9,10)(14,15)/CRV:8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:39SO1NN2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s2s3;s3s4s5;s4;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774986 0.000000 2.689085 2.374569 0.000000 4.816297 2.938164 2.404470 0.000000 4.889147 4.382655 2.313551 2.450587 0.000000 5.436082 5.469679 7.077863 8.066529 9.176863 0.000000 6.803261 6.666744 8.471399 9.304030 10.588857 1.545472 0.000000 4.269963 4.466563 6.138451 7.284892 8.368528 1.545814 2.581890 0.000000 8.015776 7.811930 9.528679 10.254060 11.528288 2.580872 1.545328 3.964354 0.000000 2.865541 3.471514 4.758217 6.174646 6.978476 2.572384 3.959557 1.548065 5.153173 0.000000 9.363839 9.067017 10.914650 11.544394 12.940676 3.965269 2.583016 5.164886 1.545994 6.503897 0.000000 1.893539 2.941547 4.112608 5.721020 6.423050 3.935507 5.135081 2.553298 6.480173 1.536059 7.717974 0.000000 10.591523 10.263039 12.027286 12.583514 13.953206 5.157451 3.961416 6.505806 2.576593 7.729671 1.544074 9.041964 0.000000 1.886725 1.245214 1.399788 2.992673 3.674760 5.867751 7.202538 4.829830 8.342819 3.539739 9.680771 2.839825 10.861186 0.000000 4.082141 3.056387 1.404157 1.362988 1.377676 8.061527 9.416764 7.220369 10.398380 5.918618 11.766972 5.371217 12.821549 2.536887 0.000000 6.148583 4.261216 3.614277 1.365188 2.778118 9.268591 10.473464 8.566204 11.348301 7.490198 12.616890 7.083244 13.592300 4.350842 2.306773 0.000000 6.203748 5.342871 3.557132 2.791096 1.360388 10.231206 11.608369 9.487195 12.490065 8.152491 13.882102 7.649976 14.845793 4.837163 2.320514 2.406318 0.000000 6.800860 5.349913 4.120955 2.440588 2.432031 10.327476 11.609951 9.632665 12.458722 8.435161 13.782961 7.996356 14.725681 5.169096 2.719362 1.412819 1.415537 0.000000 5.517500 5.136359 6.758379 7.502154 8.722625 1.109714 2.179385 2.178730 2.807626 2.791653 4.249656 4.215951 5.271117 5.625217 7.599363 8.625842 9.686565 9.695266 0.000000 5.533776 6.005931 7.311893 8.520522 9.369302 1.110139 2.180211 2.181576 2.810725 2.802744 4.254918 4.231894 5.276966 6.200432 8.362404 9.734781 10.471053 10.692010 1.776550 0.000000 6.985038 6.471147 8.483951 9.089525 10.589392 2.179744 1.110205 2.808100 2.179995 4.245798 2.810128 5.246819 4.249444 7.172388 9.344296 10.218636 11.548618 11.432995 2.534420 3.095332 0.000000 7.001399 7.183862 8.934253 9.949372 11.131022 2.181175 1.110315 2.813438 2.180397 4.256169 2.813758 5.263278 4.252396 7.635053 9.977636 11.173085 12.216854 12.292185 3.095645 2.535561 1.776409 0.000000 4.568775 5.200680 6.754723 8.086963 9.036993 2.181029 2.815249 1.110232 4.257212 2.188254 5.290689 2.791590 6.693316 5.445857 7.930715 9.403280 10.215546 10.438727 3.094871 2.534381 3.137736 2.590287 0.000000 4.559392 4.174149 6.160453 7.012895 8.373370 2.179463 2.808194 1.109556 4.248949 2.183437 5.278591 2.777687 6.681244 4.789913 7.129901 8.256363 9.417897 9.422307 2.533127 3.095691 2.577126 3.134789 1.779239 0.000000 8.087072 8.200699 9.708447 10.619209 11.686675 2.813110 2.181639 4.256657 1.110382 5.276383 2.179707 6.668807 2.802328 8.584666 10.637885 11.736324 12.691788 12.766829 3.135072 2.586026 3.096672 2.536010 4.452238 4.787544 0.000000 8.068703 7.580349 9.291225 9.814085 11.167319 2.808350 2.180758 4.250129 1.110221 5.263987 2.179229 6.652276 2.801991 8.171707 10.041789 10.827559 12.045285 11.937502 2.577722 3.132644 2.536869 3.096317 4.789197 4.440194 1.775924 0.000000 3.036557 4.259551 5.091118 6.749848 7.221547 2.807962 4.254270 2.185328 5.279769 1.107700 6.692082 2.177972 7.818102 4.058793 6.314319 8.053142 8.443848 8.870616 3.122716 2.581384 4.786121 4.454679 2.542775 3.099133 5.167325 5.451232 0.000000 3.033900 2.926237 4.283184 5.425243 6.383094 2.802270 4.242259 2.180642 5.266607 1.106517 6.674599 2.165669 7.800612 3.135028 5.284196 6.686118 7.469813 7.657720 2.563858 3.132796 4.430014 4.784397 3.099034 2.530647 5.454039 5.141500 1.781356 0.000000 9.508630 9.452751 11.277277 12.069648 13.387622 4.252580 2.809344 5.283489 2.178509 6.688189 1.109300 7.803346 2.182111 10.006159 12.219903 13.202460 14.394365 14.361613 4.783581 4.447410 3.130526 2.583474 5.173740 5.457752 2.533767 3.093215 6.821361 7.031068 0.000000 9.492402 8.919714 10.919682 11.367525 12.936237 4.248873 2.808466 5.277838 2.178043 6.677828 1.109267 7.788766 2.182002 9.653798 11.704269 12.401457 13.827270 13.629412 4.437840 4.785053 2.578630 3.135047 5.465969 5.155729 3.093270 2.532381 7.038034 6.790965 1.774674 0.000000 2.434306 2.425228 4.083083 5.313163 6.365499 4.262616 5.301272 2.831704 6.700547 2.191740 7.843150 1.103861 9.213163 2.711670 5.186698 6.648640 7.500332 7.681141 4.435305 4.799730 5.178474 5.497437 3.175967 2.601844 7.058717 6.810136 3.102957 2.514126 7.976097 7.756755 0.000000 2.420813 3.939614 4.925242 6.669631 7.209573 4.291356 5.333060 2.850999 6.737740 2.208114 7.882406 1.103550 9.255502 3.742781 6.238328 8.033049 8.476884 8.900220 4.810639 4.483581 5.507474 5.228116 2.637986 3.171328 6.866113 7.078007 2.554619 3.105124 7.811435 7.997832 1.803382 0.000000 10.669507 10.124071 11.878234 12.263686 13.694678 5.312460 4.282682 6.719127 2.841778 7.841657 2.197978 9.202256 1.106510 10.767878 12.571676 13.195851 14.511080 14.323426 5.191632 5.493460 4.472209 4.815304 7.076565 6.837600 3.162170 2.613926 7.973340 7.755339 3.108366 2.548974 9.327913 9.540833 0.000000 11.527457 11.154335 12.994889 13.505547 14.945274 6.098048 4.781547 7.361431 3.540271 8.662307 2.204827 9.913330 1.105654 11.796406 13.785266 14.506270 15.830497 15.673009 6.260438 6.267865 4.937283 4.942386 7.473943 7.459589 3.819817 3.817846 8.790784 8.770688 2.531675 2.529507 10.033897 10.077443 1.787284 0.000000 10.687190 10.602419 12.213178 12.924302 14.128049 5.318444 4.285308 6.726103 2.844899 7.853606 2.198300 9.217379 1.106551 11.089955 13.059414 13.959055 15.059327 15.029466 5.495236 5.203703 4.814921 4.475070 6.854078 7.071546 2.617682 3.166643 7.784982 7.971028 2.547463 3.108460 9.514594 9.386603 1.785581 1.787368 0.000000 2.639816 3.247388 1.025823 3.272868 2.349744 7.464873 8.910836 6.523118 9.959996 5.051803 11.382320 4.369430 12.483575 2.085698 2.032950 4.339637 3.707327 4.571931 7.226708 7.562659 9.028389 9.302660 7.039931 6.687450 10.038257 9.779947 5.186137 4.709309 11.691491 11.469863 4.550045 5.038995 12.379222 13.472290 12.589638 0.000000 6.858422 4.644350 4.483937 2.085761 3.872771 9.484518 10.582176 8.838342 11.418137 7.910437 12.609597 7.567965 13.560113 4.993685 3.285446 1.095497 3.420831 2.195036 8.786876 10.044703 10.228930 11.330090 9.716890 8.415560 11.891501 10.843757 8.567946 7.064072 13.242296 12.310071 7.018171 8.543310 13.113682 14.432027 14.000719 5.300999 0.000000 6.947787 6.356773 4.400099 3.885545 2.087139 11.135335 12.547089 10.405208 13.406432 9.020056 14.825739 8.509706 15.764577 5.747949 3.302744 3.420607 1.095268 2.198006 10.603500 11.308122 12.535226 13.139420 11.104784 10.394762 13.554841 12.965242 9.224771 8.367710 15.330004 14.810742 8.432540 9.288455 15.428997 16.767126 15.934886 4.344075 4.364119 0.000000 7.892896 6.364525 5.213016 3.428367 3.421057 11.292211 12.546758 10.641629 13.350530 9.476316 14.654245 9.065449 15.556227 6.246652 3.811601 2.193559 2.195685 1.092248 10.614910 11.673758 12.338734 13.263126 11.471726 10.399032 13.678974 12.780423 9.921018 8.666991 15.271289 14.471725 8.719579 9.977377 15.105099 16.493997 15.880821 5.640222 2.561111 2.564276 0.000000 C13H21N3OS 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 0 246.22359999999986 AuxInfo=1/0/N:13,11,9,7,6,8,10,18,16,17,12,15,14,4,5,3,2,1/E:(9,10)(14,15)/CRV:8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:39SO1NN2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1s2s3;s3s4s5;s4;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7469230 0.0879774 0.0812275 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= 11935 NPrTT= 59093 LenC2= 8915 LenP2D= 27300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.53D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 207 207 207 207 207 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1144.00688710307 -1143.61687024871 0.390016854365 -1144.24225688784 -0.625386639135 -1144.36803221699 -0.125775329147 -1144.44105757477 -0.073025357782 -1144.46065991839 -0.019602343624 -1144.46268759455 -0.002027676152 -1144.46300749293 -0.000319898385 -1144.46303145982 -0.000023966885 -1144.46303771640 -0.000006256583 -1144.46294159914 0.000096117262 -1144.46294117376 0.000000425380 -1144.46294203394 -0.000000860183 -1144.46294219386 -0.000000159921 -1144.46294227675 -0.000000082894 -1144.46294227927 -0.000000002514 -1144.46294227936 -0.000000000091 -1144.46294227933 0.000000000029 -1144.46294228 18 1.139664184069e+03 -5.263056684806e+03 1.688897222749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037583. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.53D+02 9.08D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.15D+02 3.46D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.80D-01 7.46D-02. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.00D-04 1.87D-03. 64 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.63D-08 3.10D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.67D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 8.09D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.454 37.104 180.186 17.844 -16.358 131.896 377.345 65.057 345.493 52.244 -70.951 251.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1991.600S 2018-02-12T17:31:02.000+01:00 -88.09083 -18.76527 -14.06069 -14.02576 -14.02033 -10.03447 -10.02577 -9.96974 -9.96739 -9.93529 -9.92635 -9.89336 -9.88921 -9.88526 -9.88453 -9.88327 -9.88224 -9.87624 -7.69223 -5.71503 -5.71030 -5.70230 -0.98000 -0.94119 -0.86903 -0.83689 -0.74329 -0.73312 -0.71855 -0.69404 -0.66334 -0.63734 -0.62086 -0.60626 -0.56910 -0.54877 -0.52849 -0.51512 -0.51158 -0.50648 -0.47007 -0.45751 -0.43548 -0.42202 -0.42008 -0.40662 -0.39666 -0.38707 -0.38193 -0.38088 -0.37740 -0.36956 -0.36458 -0.35146 -0.34250 -0.33271 -0.31346 -0.31144 -0.30348 -0.29965 -0.29917 -0.28753 -0.28568 -0.27584 -0.27533 -0.27464 -0.26913 -0.25981 -0.23618 -0.22870 -0.21001 -0.20808 -0.09075 -0.07961 -0.01797 -0.01234 0.01818 0.06138 0.07533 0.08551 0.09271 0.09854 0.10820 0.10925 0.11112 0.11872 0.11983 0.12398 0.14063 0.14220 0.15098 0.15680 0.16226 0.16433 0.17012 0.17711 0.17948 0.18046 0.18821 0.19355 0.19848 0.19890 0.20666 0.21190 0.21580 0.22066 0.22820 0.22864 0.23295 0.23758 0.24175 0.24466 0.24970 0.26354 0.26521 0.28201 0.28412 0.29009 0.30270 0.30662 0.30940 0.31175 0.31413 0.31475 0.31819 0.32375 0.33617 0.35301 0.35787 0.35966 0.36769 0.37405 0.37697 0.38358 0.39657 0.40148 0.41248 0.42014 0.42270 0.43574 0.44136 0.45035 0.46223 0.47557 0.49028 0.49730 0.50608 0.51428 0.51703 0.51807 0.52607 0.53819 0.54948 0.57614 0.58326 0.58671 0.59667 0.61709 0.63792 0.64508 0.66217 0.68203 0.68302 0.71791 0.74644 0.76042 0.77167 0.78665 0.80669 0.83158 0.84637 0.84884 0.87850 0.88283 0.90407 0.92463 0.94928 0.96155 0.97699 0.98426 0.98725 1.00943 1.01468 1.02727 1.03952 1.05241 1.07398 1.08724 1.09802 1.11162 1.12237 1.13353 1.15925 1.16622 1.17495 1.17955 1.18545 1.19792 1.23447 1.24812 1.27530 1.31690 1.35910 1.40818 1.41243 1.45460 1.52602 1.66643 5.12817 5.14374 5.22631 7.45289 22.32626 22.39910 22.40817 22.48401 22.49833 22.54850 22.58607 22.61868 22.63893 22.64798 22.66989 22.68310 22.69177 31.44041 31.49580 31.51057 41.52079 191.70546 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 S O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.107188 -0.148560 -0.351624 0.009702 -0.080433 -0.380630 -0.371775 -0.368800 -0.352478 -0.305684 -0.356448 -0.703632 -0.696203 -0.033852 0.057247 -0.256831 -0.269105 -0.163061 0.197273 0.192001 0.191374 0.188707 0.189085 0.201289 0.187408 0.189009 0.207066 0.235315 0.194458 0.195542 0.294146 0.264081 0.210125 0.215057 0.209468 0.355592 0.254731 0.252743 0.240510 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 S O N N N C C C C C C C C C C C C C 0.107188 -0.148560 0.003967 0.009702 -0.080433 0.008644 0.008307 0.021573 0.023939 0.136697 0.033552 -0.145405 -0.061552 -0.033852 0.057247 -0.002100 -0.016362 0.077449 0.00000 -6.46227781e-01 -3.32128054e-01 -3.61197755e-01 2.69453674e+02 3.71038741e+01 1.80186198e+02 1.78441373e+01 -1.63578211e+01 1.31895871e+02 -12.5271 -6.8821 -0.0025 -0.0019 -0.0013 1.8205 8.8677 12.0962 22.2596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2432 11.2643 21.5794 39.6298 49.0728 53.3680 79.7185 84.1206 91.2943 110.5641 136.0532 142.0980 146.2420 176.0820 200.2512 227.9857 230.9769 263.6199 277.3503 348.7980 365.2786 399.2554 431.6068 449.5817 475.7621 508.1218 603.7553 617.8717 619.0560 685.9579 711.2925 722.6907 727.1681 737.8397 779.4227 792.8961 802.9835 812.7786 845.5752 860.7223 888.1660 926.8876 942.5351 958.6780 979.8085 987.2409 1003.0579 1016.0820 1039.1568 1050.7475 1067.7957 1075.3304 1080.4119 1085.0670 1095.8556 1103.6890 1119.1576 1187.3569 1211.4962 1213.5859 1224.2499 1248.1540 1262.0921 1263.5119 1280.9607 1282.2787 1287.8940 1294.7359 1299.8403 1317.2818 1341.5544 1343.3915 1351.9483 1352.6578 1387.8180 1388.7291 1423.8741 1427.3629 1461.2099 1462.1514 1464.9364 1469.9129 1476.6748 1477.1289 1483.8982 1488.3326 1488.4981 1532.0958 1550.4751 1674.5307 2951.0408 2953.2711 2956.4283 2963.2418 2968.7214 2971.4170 2985.9142 2989.3438 2995.3330 3007.1607 3022.6775 3023.7260 3038.1851 3054.2111 3067.9981 3070.1530 3101.7541 3142.5034 3145.2155 3189.0319 3505.1911 4.9317 4.6912 1.7152 3.7961 6.1678 5.0594 5.2103 1.7167 3.4032 3.3994 1.9103 2.3822 3.4971 4.4875 5.2664 1.1536 3.8340 4.4849 3.6779 9.2742 4.0835 4.1038 3.4264 8.0180 3.1515 2.6508 8.5495 9.1697 8.2761 5.6433 1.2502 1.0649 1.0767 1.1260 1.1965 2.3813 8.3190 1.8939 1.2724 5.8716 1.8898 1.2359 8.7839 1.3760 1.4491 4.9290 1.1491 3.8358 3.3924 2.9749 2.9110 2.4687 2.1857 1.6064 1.4532 2.1356 2.6114 1.7497 1.2568 2.5558 1.4174 1.2597 1.2715 3.3023 1.0259 1.2552 1.1558 1.0895 1.1161 1.3339 1.4619 1.8977 1.5973 1.6181 1.5971 1.2166 1.7880 1.4085 1.0732 1.0697 1.0695 1.0798 1.0443 1.0780 1.0869 1.6830 1.3904 3.7303 4.7439 8.5660 1.0587 1.0586 1.0590 1.0592 1.0583 1.0369 1.0959 1.0628 1.0969 1.1015 1.0672 1.0935 1.1044 1.1038 1.1007 1.0992 1.1071 1.0904 1.0930 1.0993 1.0763 0.0002 0.0004 0.0005 0.0035 0.0088 0.0085 0.0195 0.0072 0.0167 0.0245 0.0208 0.0283 0.0441 0.0820 0.1244 0.0353 0.1205 0.1836 0.1667 0.6648 0.3210 0.3854 0.3761 0.9548 0.4203 0.4032 1.8362 2.0625 1.8687 1.5645 0.3727 0.3277 0.3354 0.3612 0.4283 0.8820 3.1604 0.7372 0.5360 2.5629 0.8783 0.6256 4.5976 0.7451 0.8197 2.8305 0.6812 2.3333 2.1583 1.9352 1.9556 1.6819 1.5032 1.1143 1.0282 1.5327 1.9271 1.4534 1.0868 2.2177 1.2516 1.1563 1.1933 3.1061 0.9918 1.2160 1.1295 1.0760 1.1111 1.3637 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