Gaussian 09 GINC-KIMIK2025 CBGUSER 000294677 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,7,8,9,4,6,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.1/rA:32O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s3s8;s1s6s7;;s11;s8s11;s9s12;s5;s7;s11;s12;s15;s16s19;s17;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11053.inp" -scrdir="/scratch/" chk=000294677.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294677 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 10 4 8 6 9 5 6 7 15 10 10 16 9 13 14 12 13 17 14 18 23 24 19 25 20 26 21 27 22 28 20 29 30 22 31 32 1.1972 1.3064 1.4193 1.2996 1.4184 1.4758 1.4931 1.427 1.3834 1.525 1.5016 1.3829 1.4477 1.3937 1.3949 1.4306 1.4106 1.4419 1.41 1.4419 1.0926 1.0937 1.4109 1.0905 1.4109 1.0914 1.3647 1.0899 1.3646 1.0901 1.3927 1.0912 1.0902 1.4354 1.0899 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 2 2 5 4 4 7 3 3 4 5 5 10 2 2 9 3 3 8 1 1 6 12 12 13 11 11 14 8 8 11 9 9 12 5 5 19 7 7 20 11 11 21 12 12 22 15 15 20 16 16 19 17 17 22 18 18 21 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 5 6 6 7 15 15 4 10 10 10 16 16 9 13 13 8 14 14 6 7 7 13 17 17 14 18 18 11 23 23 12 24 24 19 25 25 20 26 26 21 27 27 22 28 28 20 29 29 19 30 30 22 31 31 21 32 32 115.9025 115.908 129.5393 122.8722 107.5885 108.7614 130.1833 121.0553 123.147 128.5765 108.2765 111.2558 120.6127 128.1315 120.9758 119.1036 119.9205 121.1946 118.8088 119.9966 127.7979 128.0843 104.1178 120.0192 118.8108 121.17 119.9472 118.8806 121.1722 120.0703 119.535 120.3947 120.0462 119.4745 120.4793 118.0169 120.9256 121.0575 118.3677 120.8542 120.7781 120.6215 118.1295 121.249 120.6291 118.1213 121.2495 121.0868 118.9866 119.9266 120.8606 119.1371 120.0024 120.5673 121.1616 118.2712 120.4907 121.1986 118.3107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 9 9 6 6 2 2 6 6 2 2 5 5 4 4 15 15 4 4 7 7 3 3 4 4 5 5 16 16 5 5 10 10 2 2 13 13 2 2 9 9 3 3 8 8 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 5 5 25 25 7 7 26 26 11 11 27 27 12 12 28 28 15 15 29 29 17 17 31 31 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 4 4 8 8 6 6 9 9 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 10 10 10 10 10 10 10 10 16 16 16 16 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 5 6 9 13 4 10 8 14 7 15 7 15 3 10 3 10 10 16 10 16 19 25 19 25 1 7 1 7 1 6 1 6 20 26 20 26 3 14 3 14 11 23 11 23 12 24 12 24 14 18 14 18 8 23 8 23 21 27 21 27 9 24 9 24 22 28 22 28 20 29 20 29 19 30 19 30 22 31 22 31 21 32 21 32 16 30 16 30 18 32 18 32 -179.995 0.003 0.0052 -179.995 0.0045 179.9988 0.0037 -179.9991 179.9994 0.0009 0.0012 -179.9973 -0.0085 179.9962 179.9899 -0.0054 0.0036 -179.9974 -179.9977 0.0013 179.9948 -0.0058 -0.0035 179.9959 0.0248 -179.9877 -179.9803 0.0073 179.9808 -0.0067 -0.0181 179.9943 0.0017 -179.9976 -179.9995 0.0012 -0.0091 179.9938 179.9911 -0.006 -179.9955 0.0032 0.0043 -179.997 -179.9948 0.0049 0.0024 -179.9979 -0.0044 179.996 179.9954 -0.0042 0.0008 -179.9978 -179.999 0.0023 0.0027 -179.9963 -179.9974 0.0036 0.0028 -179.9969 -179.9977 0.0026 0.0028 -179.9968 -179.9967 0.0036 0.0028 -179.9976 -179.9966 0.003 -0.0024 179.9975 179.9969 -0.0032 0.0002 -179.998 179.9992 0.001 0.0001 -179.9985 179.9997 0.0011 0.0001 -179.9998 -179.9995 0.0006 -0.0016 179.997 179.9966 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9785 LenP2D= 32067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.39D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00585 0.00992 0.01205 0.01376 0.01583 0.01613 0.01664 0.01670 0.01674 0.01738 0.01744 0.01786 0.01847 0.01896 0.01922 0.02019 0.02055 0.02056 0.02059 0.02068 0.02070 0.02075 0.02087 0.02126 0.02172 0.02179 0.02193 0.02315 0.02367 0.14934 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16017 0.21977 0.22000 0.22055 0.22510 0.22658 0.23909 0.24508 0.24550 0.24703 0.25000 0.25000 0.25000 0.25000 0.25006 0.25258 0.27642 0.30506 0.31492 0.34355 0.34393 0.34517 0.34655 0.34683 0.34759 0.34789 0.34806 0.34828 0.34847 0.34955 0.35255 0.37201 0.37552 0.38012 0.38384 0.40575 0.41046 0.41088 0.41295 0.41472 0.43268 0.43622 0.45605 0.45626 0.46527 0.47118 0.49413 0.49834 0.54051 0.59573 0.64097 0.96685 RFO step: Lambda=-4.59040641D-05 EMin= 5.84996597D-03 1 2 3 0.00162088 0.00000294 0.00000000 0.00000219 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.37355 2.51725 2.66505 2.50835 2.66230 2.78642 2.77618 2.70006 2.66045 2.87325 2.84216 2.65903 2.77252 2.65700 2.65947 2.75796 2.68976 2.71983 2.68662 2.72095 2.06953 2.06947 2.67959 2.06817 2.67796 2.06951 2.63350 2.07222 2.63254 2.07217 2.68566 2.07084 2.07037 2.71926 2.07067 2.07036 1.99917 2.00003 2.24041 2.15691 1.88587 1.89862 2.27813 2.10644 2.16328 2.22731 1.89259 1.92514 2.11439 2.24365 2.12404 2.07567 2.08347 2.12294 2.06906 2.09118 2.23514 2.22549 1.82256 2.08575 2.07334 2.12410 2.08248 2.07645 2.12426 2.11277 2.06313 2.10728 2.11070 2.06104 2.11144 2.06275 2.10429 2.11615 2.06420 2.09972 2.11927 2.10673 2.07097 2.10548 2.10628 2.07064 2.10627 2.11378 2.08502 2.08439 2.10481 2.09074 2.08764 2.10297 2.09980 2.08042 2.10061 2.10132 2.08125 3.14149 0.00001 -0.00003 3.14156 -0.00003 3.14151 0.00000 -3.14156 -3.14155 0.00003 -0.00005 3.14153 0.00002 -3.14152 -3.14148 0.00016 -0.00008 3.14158 3.14152 -0.00001 -3.14157 0.00001 0.00002 3.14159 -0.00007 3.14144 3.14147 -0.00020 -3.14150 0.00017 0.00002 -3.14149 0.00000 3.14157 -3.14152 0.00005 0.00003 3.14159 -3.14157 0.00000 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00003 0.00001 -3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14158 -3.14159 -0.00001 -0.00001 -3.14159 3.14158 0.00000 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00001 3.14159 -3.14156 0.00002 0.00000 3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00196 0.00181 -0.00045 0.00203 -0.00055 0.00004 -0.00111 -0.00003 -0.00063 -0.00166 -0.00104 -0.00060 0.00047 -0.00005 0.00015 -0.00010 -0.00095 -0.00058 -0.00101 -0.00056 -0.00007 -0.00002 -0.00114 -0.00020 -0.00112 -0.00024 -0.00041 -0.00036 -0.00044 -0.00035 -0.00041 -0.00020 -0.00024 -0.00133 -0.00027 -0.00028 0.00011 0.00006 0.00004 -0.00005 0.00002 -0.00034 0.00027 0.00007 -0.00028 0.00020 0.00008 -0.00031 -0.00011 0.00043 -0.00004 0.00038 -0.00033 0.00021 0.00019 -0.00040 -0.00030 -0.00025 0.00055 -0.00001 -0.00021 0.00022 -0.00004 -0.00019 0.00023 0.00039 -0.00020 -0.00019 0.00039 -0.00027 -0.00012 -0.00019 -0.00003 0.00023 -0.00013 -0.00022 0.00035 0.00017 0.00023 -0.00040 0.00017 0.00020 -0.00038 0.00017 0.00016 -0.00033 0.00019 0.00019 -0.00038 0.00004 -0.00028 0.00023 0.00002 -0.00026 0.00024 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 -0.00001 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 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 0.00510 0.00281 -0.00211 0.00293 -0.00221 -0.00092 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0.00000 -0.00006 -0.00013 -0.00006 0.00021 0.00028 0.00004 -0.00025 -0.00028 -0.00057 0.00024 0.00009 0.00018 0.00004 -0.00010 -0.00004 -0.00003 0.00003 -0.00058 0.00039 -0.00028 0.00069 0.00039 -0.00057 0.00055 -0.00041 -0.00002 0.00005 -0.00019 -0.00013 -0.00003 0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00003 -0.00007 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 2.37816 2.52173 2.66315 2.51323 2.66011 2.78656 2.77120 2.70016 2.65998 2.86611 2.83827 2.65862 2.77471 2.65740 2.66040 2.75895 2.68763 2.71784 2.68430 2.71906 2.06942 2.06947 2.67664 2.06766 2.67502 2.06885 2.63373 2.07129 2.63268 2.07127 2.68574 2.07034 2.06977 2.71533 2.07001 2.06968 1.99899 1.99970 2.23955 2.15743 1.88621 1.89731 2.27914 2.10674 2.16298 2.22751 1.89270 1.92327 2.11433 2.24559 2.12363 2.07763 2.08192 2.12363 2.07006 2.08949 2.23387 2.22402 1.82530 2.08508 2.07256 2.12555 2.08167 2.07579 2.12572 2.11512 2.06144 2.10662 2.11308 2.05877 2.11133 2.06186 2.10361 2.11772 2.06349 2.09763 2.12206 2.10757 2.07322 2.10240 2.10711 2.07269 2.10338 2.11450 2.08672 2.08197 2.10545 2.09280 2.08494 2.10292 2.09743 2.08283 2.10042 2.09909 2.08368 -3.14137 -0.00006 0.00003 -3.14158 -0.00003 -3.14134 0.00000 3.14157 3.14151 -0.00003 0.00016 -3.14138 0.00006 3.14142 3.14142 -0.00041 0.00016 -3.14152 -3.14148 0.00003 3.14152 -0.00004 -0.00001 -3.14157 -0.00065 -3.14136 3.14119 0.00048 -3.14111 -0.00040 0.00057 3.14129 -0.00002 -3.14157 3.14147 -0.00008 0.00000 -3.14157 -3.14158 0.00004 3.14159 0.00000 -0.00002 3.14158 3.14158 0.00001 -0.00003 3.14157 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 -3.14158 3.14155 -0.00003 0.00000 -3.14157 3.14155 -0.00002 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 3.14158 3.14159 -0.00002 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002034 0.000397 0.007753 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.629841e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 10 4 8 6 9 5 6 7 15 10 10 16 9 13 14 12 13 17 14 18 23 24 19 25 20 26 21 27 22 28 20 29 30 22 31 32 1.256 1.3321 1.4103 1.3274 1.4088 1.4745 1.4691 1.4288 1.4079 1.5205 1.504 1.4071 1.4672 1.406 1.4073 1.4595 1.4234 1.4393 1.4217 1.4399 1.0951 1.0951 1.418 1.0944 1.4171 1.0951 1.3936 1.0966 1.3931 1.0965 1.4212 1.0958 1.0956 1.439 1.0958 1.0956 -DE/DX = 0.002|-DE/DX = 0.0018|-DE/DX = -0.0005|-DE/DX = 0.002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0017|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = -0.0003 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 4 6 2 2 5 4 4 7 3 3 4 5 5 10 2 2 9 3 3 8 1 1 6 12 12 13 11 11 14 8 8 11 9 9 12 5 5 19 7 7 20 11 11 21 12 12 22 15 15 20 16 16 19 17 17 22 18 18 21 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 5 6 6 7 15 15 4 10 10 10 16 16 9 13 13 8 14 14 6 7 7 13 17 17 14 18 18 11 23 23 12 24 24 19 25 25 20 26 26 21 27 27 22 28 28 20 29 29 19 30 30 22 31 31 21 32 32 114.5439 114.5934 128.3659 123.5817 108.0524 108.7828 130.527 120.6902 123.947 127.6156 108.4374 110.3025 121.1457 128.5518 121.6985 118.9272 119.3743 121.6356 118.5484 119.816 128.0641 127.5111 104.4248 119.5047 118.7934 121.7019 119.3174 118.9716 121.711 121.0531 118.2087 120.7382 120.9344 118.0889 120.9767 118.1871 120.5667 121.2462 118.2699 120.3049 121.4252 120.7068 118.6579 120.6352 120.6807 118.6391 120.6802 121.1106 119.4629 119.4265 120.5965 119.7906 119.6129 120.4915 120.3095 119.199 120.356 120.397 119.247 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002 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 8 8 4 4 9 9 6 6 2 2 6 6 2 2 5 5 4 4 15 15 4 4 7 7 3 3 4 4 5 5 16 16 5 5 10 10 2 2 13 13 2 2 9 9 3 3 8 8 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 5 5 25 25 7 7 26 26 11 11 27 27 12 12 28 28 15 15 29 29 17 17 31 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 4 8 8 6 6 9 9 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 10 10 10 10 10 10 10 10 16 16 16 16 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 5 6 9 13 4 10 8 14 7 15 7 15 3 10 3 10 10 16 10 16 19 25 19 25 1 7 1 7 1 6 1 6 20 26 20 26 3 14 3 14 11 23 11 23 12 24 12 24 14 18 14 18 8 23 8 23 21 27 21 27 9 24 9 24 22 28 22 28 20 29 20 29 19 30 19 30 22 31 22 31 21 32 21 32 16 30 16 30 18 32 18 -180.0056 0.0006 -0.0019 -180.0017 -0.0015 -180.005 0.0001 180.0018 180.0024 0.0019 -0.003 -180.0035 0.0012 180.0041 180.0064 0.0093 -0.0045 -180.001 -180.0041 -0.0006 180.0015 0.0004 0.001 -180.0002 -0.0038 -180.0085 179.9931 -0.0115 -179.9948 0.0099 0.0014 180.006 -0.0001 -180.0013 180.0041 0.0029 0.0017 -180.0 -179.9986 -0.0003 179.9996 -0.0004 -0.0002 179.9998 179.9991 -0.0016 0.0007 180.0001 0.0001 -179.9998 -179.9995 0.0006 0.0003 180.0003 179.9999 -0.0002 -0.0004 179.999 180.0001 -0.0006 -0.0006 180.0 -180.0007 0.0 -0.0006 179.9992 179.9995 -0.0008 -0.0007 -180.0007 180.0004 0.0004 0.0004 -180.0003 180.0016 0.0009 0.0001 179.9996 180.0008 0.0003 0.0004 180.0 180.0006 0.0003 0.0 180.0008 180.0001 0.0008 -0.0001 -179.9998 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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1.11933 0.94652 0.36724 0.18814 0.32103 1.15974 0.83025 0.88622 0.76538 0.92942 1.17058 0.82432 -0.15952 0.24748 0.26454 1.15979 0.83019 0.89321 0.76667 0.94572 1.17536 0.79170 -0.15872 0.23011 0.24794 1.17434 0.81378 0.76682 0.42701 0.92207 0.90575 0.76213 -0.10944 0.33690 0.21760 1.17431 0.81367 0.75612 0.46373 0.91229 0.94301 0.77010 -0.20395 -0.26772 0.21065 1.17436 0.81382 0.76449 0.45813 0.91190 0.90521 0.76609 0.01556 0.24901 0.21988 1.17431 0.81371 0.75247 0.46323 0.93839 0.90988 0.77865 -0.10435 -0.27076 0.23784 1.17433 0.81384 0.76188 0.38705 0.88673 0.91243 0.79634 -0.06104 0.00776 0.22159 1.17432 0.81384 0.76080 0.39293 0.90243 0.89387 0.80327 -0.09199 0.05022 0.22546 1.17450 0.81362 0.79055 0.30343 0.92792 0.89281 0.70109 0.34837 0.08307 0.15278 1.17433 0.81380 0.75751 0.42665 0.93537 0.92041 0.76543 -0.07384 -0.33644 0.20853 1.17432 0.81380 0.75669 0.42740 0.93388 0.92000 0.77036 -0.06682 -0.34482 0.21066 1.17433 0.81387 0.75019 0.60537 0.92412 0.95415 0.75538 0.16094 0.22300 0.22812 1.17434 0.81386 0.75196 0.61062 0.92589 0.95751 0.74418 0.17892 0.19499 0.22124 1.17434 0.81399 0.75364 0.55670 0.93060 0.95434 0.74754 0.12924 0.15025 0.21540 1.17436 0.81396 0.75470 0.56899 0.93910 0.95287 0.73478 0.08007 0.18192 0.20968 1.17435 0.81398 0.75447 0.53271 0.92534 0.94439 0.75965 0.06925 0.19280 0.24088 1.17436 0.81398 0.75494 0.53355 0.92033 0.95078 0.75660 0.06744 0.19319 0.23891 1.17441 0.81409 0.75953 0.51589 0.92599 0.94662 0.73728 0.00392 0.10482 0.23428 1.17440 0.81411 0.75787 0.51670 0.95150 0.91656 0.74787 0.15744 -0.04965 0.23657 1.17439 0.81410 0.75563 0.53062 0.95088 0.91962 0.74911 0.09187 0.01213 0.23720 1.17438 0.81410 0.75505 0.53030 0.95304 0.91607 0.75247 0.12316 -0.01899 0.23838 0.51251 0.21442 0.51139 0.21111 0.51394 0.20424 0.51384 0.20349 0.51837 0.23003 0.51805 0.22910 0.51690 0.24312 0.51710 0.24100 0.51802 0.24494 0.51803 0.24440 1.2958 -3.7361 0.0006 3.9544 -85.7624 -127.1775 -129.3731 11.3662 -0.0027 0.0041 28.3419 -13.0732 -15.2687 11.3662 -0.0027 0.0041 -7.7782 -53.7774 -0.0231 37.2486 -42.0064 0.0141 -10.8247 8.5096 -0.0033 0.0119 -7896.5391 -1524.1297 -138.9458 137.9376 -0.0307 145.0938 -0.0003 0.0624 -0.0433 -1709.6658 -1820.6904 -287.4043 0.0616 -0.0060 -19.0931 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,7,8,9,4,6,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.1/rA:32O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s3s8;s1s6s7;;s11;s8s11;s9s12;s5;s7;s11;s12;s15;s16s19;s17;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.880619 0.000000 3.105651 2.947141 0.000000 3.645740 1.332070 2.469415 0.000000 3.619604 2.527216 3.657801 1.474511 0.000000 2.498851 2.469313 1.327364 1.469093 2.382219 0.000000 2.477946 3.656688 3.689014 2.360587 1.428808 2.390220 0.000000 5.212398 1.410282 2.511108 2.307382 3.738307 2.731117 4.616057 0.000000 4.484870 2.513139 1.408830 2.734774 4.178285 2.302871 4.629021 1.467157 0.000000 1.256026 3.705702 2.556823 2.425473 2.407239 1.520458 1.504009 4.222846 3.775265 0.000000 7.325312 3.739859 4.269171 4.770596 6.191479 4.983349 7.059797 2.463228 2.860508 6.503334 0.000000 6.829743 4.278342 3.733775 4.991176 6.465599 4.764338 7.068361 2.868155 2.461471 6.223904 1.459452 0.000000 6.608585 2.425702 3.776888 3.599170 4.941608 4.135740 5.951807 1.406022 2.480557 5.628337 1.423360 2.490401 0.000000 5.469960 3.783786 2.420833 4.141109 5.584650 3.592495 5.969697 2.487248 1.407329 4.969417 2.486596 1.421696 2.856580 0.000000 4.891461 3.216235 4.999555 2.618030 1.407850 3.765265 2.465138 4.599891 5.334283 3.741075 6.944255 7.448677 5.580324 6.732546 0.000000 3.147478 4.938262 5.042020 3.699371 2.470045 3.773061 1.407099 5.990373 6.033334 2.622938 8.445153 8.475340 7.297003 7.363431 2.875150 0.000000 8.762376 4.925635 5.707658 6.070714 7.439462 6.399203 8.401848 3.786703 4.299290 7.919476 1.439273 2.494990 2.500108 3.790828 8.050154 9.768284 0.000000 7.941433 5.717477 4.919925 6.407088 7.880912 6.064068 8.414994 4.307525 3.786347 7.467292 2.497792 1.439867 3.796022 2.499289 8.886440 9.818200 2.850117 0.000000 5.247055 4.609700 6.058737 3.851711 2.424584 4.751159 2.806971 5.971090 6.584142 4.296206 8.347096 8.793667 6.993196 7.991347 1.417976 2.465402 9.467298 10.225421 0.000000 4.542556 5.312632 6.079698 4.271232 2.817398 4.758008 2.424250 6.555489 6.879358 3.869254 9.008016 9.244873 7.738013 8.265112 2.472434 1.417117 10.238111 10.641437 1.421191 0.000000 9.604149 6.173474 6.499912 7.232707 8.649473 7.369879 9.512173 4.925351 5.130717 8.879952 2.462124 2.854995 3.769303 4.276517 9.349627 10.902412 1.393589 2.457123 10.762028 11.464290 0.000000 9.237453 6.509787 6.167067 7.378556 8.845433 7.226218 9.518814 5.137759 4.923348 8.680696 2.858698 2.461884 4.281900 3.767564 9.725275 10.925781 2.459225 1.393080 11.107430 11.648985 1.438972 0.000000 7.281105 2.619705 4.658057 3.937568 5.090795 4.782470 6.276358 2.152191 3.467136 6.200353 2.195163 3.491529 1.095147 3.951538 5.455950 7.540323 2.754048 4.688826 6.868019 7.784661 4.140933 4.942204 0.000000 5.351509 4.660759 2.610383 4.781300 6.148059 3.924561 6.299365 3.471160 2.152014 5.102324 3.490029 2.196170 3.951372 1.095117 7.399060 7.646460 4.686706 2.757058 8.572450 8.682455 4.940758 4.143265 5.046139 0.000000 5.794717 3.051904 5.397361 2.927999 2.178743 4.297189 3.459657 4.455938 5.451880 4.585147 6.611589 7.316694 5.198218 6.798673 1.094426 3.969569 7.578161 8.751880 2.195083 3.468636 8.927980 9.455126 4.874276 7.589670 0.000000 2.972090 5.830878 5.459026 4.534739 3.461899 4.302456 2.175869 6.761597 6.605302 2.906210 9.180949 9.066772 8.116421 7.859475 3.970228 1.095139 10.546798 10.351052 3.465303 2.196785 11.617121 11.528638 8.450004 8.002074 5.064628 0.000000 9.291511 5.031445 6.332015 6.287101 7.551382 6.844399 8.647564 4.125648 4.937958 8.347138 2.188099 3.484540 2.724520 4.669872 7.976960 9.965369 1.096570 3.946684 9.388980 10.287890 2.168404 3.458834 2.521087 5.639424 7.371211 10.819891 0.000000 7.875779 6.340592 5.025540 6.850115 8.303806 6.278896 8.667747 4.945869 4.126226 7.571374 3.486475 2.188403 4.674172 2.723951 9.415639 10.049368 3.946650 1.096543 10.701545 10.985917 3.457525 2.168399 5.641280 2.524637 9.392186 10.477582 5.043212 0.000000 6.335563 5.359030 7.076912 4.775357 3.419480 5.786966 3.902726 6.758319 7.504073 5.391130 9.050416 9.617008 7.657230 8.905559 2.177177 3.451755 10.079774 11.056069 1.095841 2.179672 11.414014 11.862316 7.394915 9.544517 2.524741 4.365098 9.895813 11.592686 0.000000 5.290538 6.401557 7.107064 5.365585 3.912870 5.795579 3.420847 7.651050 7.955087 4.787261 10.102902 10.333432 8.827258 9.333438 3.458039 2.179746 11.327062 11.725079 2.181491 1.095594 12.558384 12.742209 8.848860 9.716377 4.366516 2.532484 11.359007 12.050115 2.500960 0.000000 10.684220 7.086369 7.582627 8.205278 9.593318 8.419495 10.514536 5.903993 6.203800 9.934914 3.458049 3.950564 4.660948 5.372169 10.212057 11.894275 2.164266 3.439310 11.629612 12.397449 1.095750 2.193110 4.851697 6.017754 9.715449 12.638939 2.505362 4.350869 12.226563 13.487712 0.000000 10.104290 7.592560 7.080888 8.428177 9.899466 8.199038 10.524510 6.211174 5.903140 9.622499 3.954085 3.458422 5.377369 4.660328 10.805957 11.931094 3.441145 2.164604 12.182194 12.693569 2.193503 1.095589 6.018665 4.855841 10.548735 12.496369 4.351599 2.506944 12.948720 13.784521 2.508805 0.000000 0.9282328 0.1376499 0.1198736 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9753 LenP2D= 31934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.41D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -913.284739829618 -913.360234243219 -0.075494413601 -913.448980933712 -0.088746690493 -912.954470410415 0.494510523297 -913.510558952791 -0.556088542375 -913.547510656508 -0.036951703718 -913.548437624274 -0.000926967766 -913.548477728323 -0.000040104049 -913.548495311190 -0.000017582867 -913.548498172019 -0.000002860828 -913.548541436236 -0.000043264217 -913.548541602314 -0.000000166078 -913.548541559905 0.000000042409 -913.548541820319 -0.000000260413 -913.548541831469 -0.000000011150 -913.548541831874 -0.000000000406 -913.548541831962 -0.000000000087 -913.548541831951 0.000000000011 -913.548541832 18 9.099701421056e+02 -5.170434137754e+03 1.824283956032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09803416e-01 -1.46989734e+00 2.30773741e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023371148 0.088795746 -0.000010197 0.019373813 -0.017378865 -0.000002685 0.024761543 0.013929102 0.000002924 -0.014936950 0.026913257 0.000000493 0.013943724 0.013562204 -0.000000919 -0.020554075 -0.025581947 0.000008580 0.012524450 -0.000910780 0.000003565 -0.015374019 -0.006555763 -0.000002307 -0.011508001 0.009193658 -0.000003663 0.026010056 -0.083171520 -0.000001422 0.007289036 -0.015148805 -0.000005267 0.009676466 0.013647276 0.000005043 0.000335676 -0.005179096 0.000000788 0.001774390 0.005817945 0.000003211 -0.003332449 -0.014324897 -0.000000531 -0.014881821 0.004019437 -0.000000172 -0.020888562 -0.007055246 -0.000002626 -0.018822393 0.011013801 0.000001657 0.004662305 -0.017111184 -0.000001837 -0.012897285 0.012286600 0.000002167 0.019875414 0.007566279 -0.000000219 0.018061435 -0.010856212 0.000000345 -0.001813708 -0.001081872 0.000000210 -0.001742334 0.000748761 -0.000000621 0.001580098 -0.001869913 0.000002033 -0.000607046 0.002572426 0.000001486 0.000152193 -0.004237009 -0.000000027 0.000886622 0.003950931 0.000000221 -0.002151505 -0.002210913 -0.000000300 -0.003493326 -0.000865250 -0.000000218 0.002426462 -0.003169904 0.000000658 0.003040939 0.002691754 -0.000000370 0.088795746 0.015892438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.559036819154 -913.559249520908 -0.000212701754 -913.558021120390 0.001228400518 -913.559525601996 -0.001504481605 -913.559600628785 -0.000075026789 -913.559602185218 -0.000001556433 -913.559666157807 -0.000063972589 -913.559666246160 -0.000000088352 -913.559666291990 -0.000000045831 -913.559666538563 -0.000000246573 -913.559666552478 -0.000000013915 -913.559666552744 -0.000000000265 -913.559666552893 -0.000000000149 -913.559666552895 -0.000000000002 -913.559666553 14 9.090963818793e+02 -5.147111756114e+03 1.813133395338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769424 -14.032498 -14.026805 -10.001004 -9.968368 -9.962145 -9.961990 -9.961494 -9.940950 -9.939871 -9.939003 -9.934894 -9.933494 -9.932517 -9.932165 -9.931115 -9.926868 -9.926671 -9.925676 -9.924864 -9.924728 -9.924624 -0.962349 -0.915771 -0.854118 -0.820070 -0.807984 -0.766923 -0.742118 -0.722316 -0.705320 -0.686088 -0.673388 -0.645007 -0.612347 -0.586452 -0.571408 -0.560595 -0.549626 -0.527372 -0.513602 -0.493363 -0.474704 -0.472100 -0.444986 -0.431611 -0.425212 -0.417219 -0.417021 -0.410626 -0.405923 -0.391106 -0.389685 -0.383177 -0.378302 -0.375591 -0.361849 -0.350712 -0.344543 -0.341030 -0.327785 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2.077404 1.456231 2.338779 2.216685 2.281613 1.520319 2.060602 1.512553 2.416990 2.352180 1.560170 2.607875 1.499299 2.281294 2.262218 2.209187 3.201128 2.027402 2.276516 2.874332 2.671183 2.897037 2.602780 2.496423 2.550544 2.723988 2.286518 2.105337 2.025628 2.262092 2.484843 2.584647 2.154945 2.255381 2.471082 2.428037 2.359619 2.886478 2.876723 2.876242 2.760637 2.561733 2.921731 2.826296 2.915295 2.913499 2.529344 2.874800 2.851087 2.872601 2.923487 2.822986 2.918127 2.729052 2.682094 2.820922 2.710544 2.688769 2.756552 2.924471 2.934914 3.062516 2.738007 2.729389 2.811470 2.926418 2.940148 3.042306 4.135980 4.033559 5.161663 57.414285 57.416284 57.410049 57.414259 57.415871 57.398053 57.407527 57.408575 57.411472 57.408610 57.399195 57.401374 57.397126 57.396802 57.388684 57.401872 57.387047 57.382680 57.380752 80.065831 80.065743 105.841794 9.090963818793D+02 PT1040.800S 2018-04-17T08:43:18.000+02:00 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.088232 0.081594 0.118037 -0.216960 0.427804 -0.278442 0.306635 0.099096 0.074849 -0.188136 0.408267 0.404543 -0.589452 -0.573518 -0.426035 -0.410427 -0.407811 -0.404079 -0.216846 -0.223369 -0.235540 -0.237967 0.273069 0.277494 0.281825 0.282675 0.251597 0.252842 0.239981 0.241896 0.237036 0.237573 0.00000 -9.96215 -9.96199 -9.96149 -9.94095 -9.93987 -9.93900 -9.93489 -9.93349 -9.93252 -9.93217 -9.93112 -9.92687 -9.92667 -9.92568 -9.92486 -9.92473 -9.92462 -0.96235 -0.91577 -0.85412 -0.82007 -0.80798 -0.76692 -0.74212 -0.72232 -0.70532 -0.68609 -0.67339 -0.64501 -0.61235 -0.58645 -0.57141 -0.56060 -0.54963 -0.52737 -0.51360 -0.49336 -0.47470 -0.47210 -0.44499 -0.43161 -0.42521 -0.41722 -0.41702 -0.41063 -0.40592 -0.39111 -0.38969 -0.38318 -0.37830 -0.37559 -0.36185 -0.35071 -0.34454 -0.34103 -0.32779 -0.32224 -0.31728 -0.31378 -0.30143 -0.27085 -0.26528 -0.25971 -0.25162 -0.23068 -0.22800 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85909 0.98261 0.86399 1.33470 1.08125 0.93971 0.38471 0.21472 0.33504 1.15980 0.83019 0.88953 0.78201 0.92477 1.15921 0.82083 -0.14454 0.24711 0.26698 1.15985 0.83013 0.89679 0.78489 0.93733 1.16751 0.78669 -0.14356 0.22632 0.24953 1.17435 0.81379 0.76704 0.41474 0.91745 0.90449 0.76459 -0.11002 0.32053 0.22124 1.17434 0.81369 0.75458 0.48769 0.90936 0.93684 0.76658 -0.19752 -0.26123 0.21328 1.17436 0.81384 0.76418 0.44133 0.90367 0.90477 0.77183 0.00967 0.22749 0.22383 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6292 -4.0392 -0.0009 4.3554 -84.5756 -127.9195 -130.1762 12.4346 0.0022 -0.0020 29.6482 -13.6957 -15.9524 12.4346 0.0022 -0.0020 -3.1315 -58.4937 -0.0421 41.0966 -46.2106 -0.0272 -10.5008 8.1386 -0.0298 0.0073 -7915.2283 -1559.3461 -140.7546 155.5372 0.1146 156.9186 -0.1120 0.1101 -0.0860 -1729.1454 -1852.8945 -294.0122 -0.0186 0.0781 -18.4734 0 -913.5596666 9.205E-9 8.806E-4 22.042687,-10.1824526,-11.8602344,9.2448202,0.0016613,-0.0014894 C01 [X(C19H10N2O1)] 0.6409906 -1.5891456 -0.0003613 @ -0.000460264 0.001907765 0.000004296 0.001770647 -0.000698893 0.000000413 0.002325669 0.000427320 0.000002972 -0.001242894 0.002387132 -0.000009485 -0.000367141 -0.000794166 0.000002523 -0.003485953 -0.000884398 0.000013556 -0.000293771 0.001398459 0.000011137 -0.000487383 -0.001293441 0.000000639 -0.000841890 0.001197458 0.000000433 0.001617674 -0.004047050 -0.000023822 -0.000343637 -0.001006568 0.000000545 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AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,7,8,9,4,6,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.1/rA:32O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s3s8;s1s6s7;;s11;s8s11;s9s12;s5;s7;s11;s12;s15;s16s19;s17;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000294677 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C19H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,7,8,9,4,6,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.1/rA:32O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s3s8;s1s6s7;;s11;s8s11;s9s12;s5;s7;s11;s12;s15;s16s19;s17;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11448.inp" -scrdir="/scratch/" chk=000294677-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294677 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 (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| 0.004047 0.000881 0.008029 0.002581 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.152228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.3222800417 240 568 240 73 73 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 32 32 32 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,7,8,9,4,6,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.1/rA:32O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s3s8;s1s6s7;;s11;s8s11;s9s12;s5;s7;s11;s12;s15;s16s19;s17;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.880619 0.000000 3.105651 2.947141 0.000000 3.645739 1.332070 2.469415 0.000000 3.619604 2.527216 3.657801 1.474511 0.000000 2.498851 2.469313 1.327363 1.469094 2.382220 0.000000 2.477945 3.656689 3.689014 2.360588 1.428808 2.390221 0.000000 5.212398 1.410282 2.511109 2.307381 3.738307 2.731117 4.616058 0.000000 4.484870 2.513139 1.408830 2.734774 4.178285 2.302871 4.629021 1.467158 0.000000 1.256026 3.705702 2.556823 2.425473 2.407238 1.520458 1.504008 4.222846 3.775265 0.000000 7.325313 3.739859 4.269172 4.770596 6.191479 4.983349 7.059797 2.463229 2.860509 6.503335 0.000000 6.829743 4.278342 3.733775 4.991176 6.465599 4.764338 7.068361 2.868155 2.461470 6.223904 1.459452 0.000000 6.608585 2.425703 3.776889 3.599171 4.941608 4.135740 5.951807 1.406022 2.480557 5.628337 1.423360 2.490400 0.000000 5.469960 3.783786 2.420832 4.141109 5.584650 3.592494 5.969697 2.487248 1.407328 4.969417 2.486596 1.421697 2.856580 0.000000 4.891461 3.216235 4.999555 2.618030 1.407850 3.765266 2.465138 4.599891 5.334283 3.741075 6.944255 7.448677 5.580324 6.732546 0.000000 3.147478 4.938263 5.042020 3.699371 2.470045 3.773062 1.407099 5.990373 6.033335 2.622938 8.445154 8.475341 7.297004 7.363431 2.875150 0.000000 8.762376 4.925635 5.707658 6.070714 7.439462 6.399203 8.401848 3.786703 4.299290 7.919476 1.439272 2.494989 2.500108 3.790828 8.050154 9.768285 0.000000 7.941434 5.717477 4.919925 6.407088 7.880913 6.064068 8.414995 4.307526 3.786347 7.467292 2.497793 1.439868 3.796022 2.499290 8.886441 9.818201 2.850117 0.000000 5.247055 4.609700 6.058738 3.851712 2.424584 4.751160 2.806971 5.971090 6.584143 4.296206 8.347097 8.793667 6.993196 7.991348 1.417976 2.465402 9.467298 10.225422 0.000000 4.542556 5.312632 6.079698 4.271233 2.817398 4.758009 2.424250 6.555489 6.879358 3.869254 9.008017 9.244873 7.738014 8.265112 2.472434 1.417117 10.238111 10.641437 1.421191 0.000000 9.604149 6.173474 6.499913 7.232707 8.649473 7.369879 9.512174 4.925351 5.130717 8.879952 2.462124 2.854995 3.769303 4.276517 9.349628 10.902413 1.393589 2.457123 10.762028 11.464290 0.000000 9.237454 6.509788 6.167067 7.378556 8.845434 7.226218 9.518814 5.137760 4.923348 8.680696 2.858698 2.461885 4.281900 3.767564 9.725275 10.925782 2.459225 1.393080 11.107431 11.648986 1.438972 0.000000 7.281104 2.619705 4.658057 3.937567 5.090795 4.782470 6.276359 2.152191 3.467136 6.200353 2.195164 3.491529 1.095147 3.951539 5.455950 7.540323 2.754048 4.688827 6.868019 7.784661 4.140934 4.942204 0.000000 5.351509 4.660759 2.610383 4.781300 6.148059 3.924561 6.299365 3.471160 2.152013 5.102324 3.490029 2.196170 3.951371 1.095117 7.399060 7.646460 4.686705 2.757058 8.572450 8.682455 4.940757 4.143265 5.046139 0.000000 5.794717 3.051904 5.397361 2.928000 2.178743 4.297190 3.459658 4.455938 5.451881 4.585147 6.611589 7.316694 5.198219 6.798673 1.094427 3.969569 7.578161 8.751881 2.195083 3.468636 8.927981 9.455126 4.874276 7.589670 0.000000 2.972089 5.830878 5.459026 4.534739 3.461899 4.302456 2.175868 6.761597 6.605302 2.906210 9.180949 9.066771 8.116421 7.859474 3.970228 1.095139 10.546798 10.351052 3.465304 2.196786 11.617121 11.528638 8.450004 8.002073 5.064628 0.000000 9.291511 5.031445 6.332015 6.287101 7.551382 6.844399 8.647565 4.125648 4.937958 8.347137 2.188099 3.484540 2.724520 4.669873 7.976960 9.965369 1.096571 3.946685 9.388980 10.287890 2.168404 3.458834 2.521087 5.639424 7.371211 10.819891 0.000000 7.875779 6.340592 5.025540 6.850114 8.303806 6.278895 8.667747 4.945869 4.126226 7.571374 3.486475 2.188403 4.674171 2.723951 9.415639 10.049368 3.946649 1.096543 10.701545 10.985917 3.457524 2.168400 5.641280 2.524636 9.392186 10.477582 5.043212 0.000000 6.335563 5.359030 7.076912 4.775358 3.419481 5.786967 3.902726 6.758319 7.504074 5.391130 9.050417 9.617008 7.657231 8.905559 2.177177 3.451755 10.079775 11.056069 1.095840 2.179673 11.414015 11.862317 7.394915 9.544517 2.524741 4.365098 9.895813 11.592686 0.000000 5.290538 6.401556 7.107064 5.365584 3.912869 5.795579 3.420846 7.651050 7.955087 4.787261 10.102902 10.333432 8.827258 9.333437 3.458039 2.179745 11.327062 11.725079 2.181490 1.095593 12.558384 12.742209 8.848859 9.716376 4.366515 2.532484 11.359007 12.050114 2.500959 0.000000 10.684220 7.086369 7.582627 8.205278 9.593318 8.419495 10.514536 5.903993 6.203800 9.934914 3.458048 3.950564 4.660948 5.372169 10.212057 11.894275 2.164265 3.439311 11.629612 12.397449 1.095750 2.193110 4.851697 6.017754 9.715449 12.638939 2.505362 4.350869 12.226563 13.487712 0.000000 10.104290 7.592560 7.080888 8.428177 9.899466 8.199037 10.524510 6.211174 5.903140 9.622499 3.954084 3.458422 5.377369 4.660328 10.805957 11.931094 3.441145 2.164604 12.182194 12.693569 2.193502 1.095588 6.018665 4.855841 10.548735 12.496369 4.351599 2.506944 12.948720 13.784520 2.508806 0.000000 C19H10N2O 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,7,8,9,4,6,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.1/rA:32O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s3s8;s1s6s7;;s11;s8s11;s9s12;s5;s7;s11;s12;s15;s16s19;s17;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9282329 0.1376499 0.1198736 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= 11628 NPrTT= 61218 LenC2= 9753 LenP2D= 31934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.41D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -913.309229204668 -913.374304006814 -0.065074802146 -913.453082292760 -0.078778285947 -912.988469206791 0.464613085970 -913.525913412756 -0.537444205966 -913.555910952360 -0.029997539604 -913.559281368683 -0.003370416323 -913.559573813951 -0.000292445268 -913.559597892563 -0.000024078612 -913.559602545066 -0.000004652503 -913.559667386942 -0.000064841876 -913.559666670397 0.000000716544 -913.559667703417 -0.000001033020 -913.559667809127 -0.000000105710 -913.559667859551 -0.000000050424 -913.559667861757 -0.000000002206 -913.559667861877 -0.000000000120 -913.559667861872 0.000000000005 -913.559667861876 -0.000000000005 -913.559667862 19 9.090963748241e+02 -5.147111660313e+03 1.813133337586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206073. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.23D-14 1.01D-09 XBig12= 2.48D+03 2.53D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.23D-14 1.01D-09 XBig12= 3.16D+02 2.30D+00. 96 vectors produced by pass 2 Test12= 1.23D-14 1.01D-09 XBig12= 2.37D+00 1.47D-01. 96 vectors produced by pass 3 Test12= 1.23D-14 1.01D-09 XBig12= 1.37D-03 3.25D-03. 90 vectors produced by pass 4 Test12= 1.23D-14 1.01D-09 XBig12= 2.75D-07 4.31D-05. 25 vectors produced by pass 5 Test12= 1.23D-14 1.01D-09 XBig12= 4.38D-11 6.02D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.01D-09 XBig12= 9.41D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 540.873 0.431 225.150 -0.010 -0.016 79.408 1146.714 39.235 582.259 -0.029 -0.050 122.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2597.900S 2018-04-17T08:54:23.000+02:00 -18.76942 -14.03250 -14.02681 -10.00100 -9.96837 -9.96215 -9.96199 -9.96149 -9.94095 -9.93987 -9.93900 -9.93489 -9.93349 -9.93252 -9.93217 -9.93112 -9.92687 -9.92667 -9.92568 -9.92486 -9.92473 -9.92462 -0.96235 -0.91577 -0.85412 -0.82007 -0.80798 -0.76692 -0.74212 -0.72232 -0.70532 -0.68609 -0.67339 -0.64501 -0.61235 -0.58645 -0.57141 -0.56060 -0.54963 -0.52737 -0.51360 -0.49336 -0.47470 -0.47210 -0.44499 -0.43161 -0.42521 -0.41722 -0.41702 -0.41063 -0.40592 -0.39111 -0.38969 -0.38318 -0.37830 -0.37559 -0.36185 -0.35071 -0.34454 -0.34103 -0.32779 -0.32224 -0.31728 -0.31378 -0.30143 -0.27085 -0.26528 -0.25971 -0.25162 -0.23068 -0.22800 -0.20580 -0.19962 -0.13576 -0.12037 -0.07599 -0.06154 -0.04514 -0.02572 -0.01591 0.02439 0.08027 0.08403 0.09136 0.10007 0.10229 0.10408 0.11182 0.11789 0.11974 0.12194 0.12326 0.12883 0.14344 0.14959 0.15970 0.17279 0.17818 0.18658 0.19229 0.20517 0.21152 0.21882 0.22642 0.22840 0.23986 0.24125 0.24712 0.25131 0.25690 0.26670 0.27135 0.27310 0.28600 0.28945 0.29049 0.29219 0.29246 0.30228 0.30265 0.32125 0.32787 0.33317 0.33673 0.34205 0.34338 0.34384 0.34953 0.35783 0.35980 0.36601 0.36715 0.37247 0.37355 0.38221 0.38751 0.38996 0.39340 0.40044 0.40148 0.40614 0.41250 0.41351 0.41596 0.41808 0.42337 0.43717 0.44762 0.45511 0.45610 0.46283 0.46735 0.47995 0.50367 0.51458 0.52845 0.53164 0.53670 0.55078 0.55327 0.55633 0.57907 0.58661 0.59557 0.60334 0.60526 0.61108 0.61788 0.63702 0.64703 0.66749 0.67926 0.68932 0.71537 0.72554 0.72830 0.74392 0.74748 0.78349 0.78534 0.78582 0.82274 0.84064 0.88659 0.89079 0.91407 0.91762 0.92534 0.93491 0.95947 0.96505 0.96786 0.98193 1.00950 1.02007 1.02366 1.04909 1.06191 1.06719 1.09327 1.11391 1.12624 1.13460 1.15008 1.16731 1.17543 1.20632 1.21687 1.26340 1.28024 1.28321 1.35237 1.40708 1.43975 1.44539 1.49384 1.50521 1.71241 22.23414 22.32871 22.45148 22.46991 22.54718 22.54844 22.55793 22.56387 22.58920 22.59615 22.65843 22.66263 22.67943 22.68687 22.72064 22.73841 22.74529 22.77078 22.77548 31.54062 31.55001 41.54615 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.128381 0.064114 0.104519 -0.188201 0.402390 -0.234977 0.312390 0.094550 0.073348 -0.197393 0.415463 0.411523 -0.582544 -0.565338 -0.415104 -0.401893 -0.410746 -0.406095 -0.213760 -0.219989 -0.233523 -0.236189 0.270947 0.276677 0.278884 0.283667 0.249701 0.251329 0.236743 0.239150 0.234036 0.234701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.128381 0.064114 0.104519 -0.188201 0.402390 -0.234977 0.312390 0.094550 0.073348 -0.197393 0.415463 0.411523 -0.311597 -0.288661 -0.136220 -0.118225 -0.161045 -0.154767 0.022983 0.019161 0.000512 -0.001488 0.00000 -6.43767155e-01 -1.58802418e+00 3.61223540e-04 5.40873086e+02 4.30613813e-01 2.25149628e+02 -9.66352231e-03 -1.60525374e-02 7.94084720e+01 -0.0009 -0.0002 0.0009 5.2351 6.8742 11.8152 45.7331 63.0966 111.0775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7299 63.0929 111.0724 116.3577 144.6687 165.8676 215.0556 219.0171 254.9788 293.9818 300.5259 335.3993 388.3686 394.4501 436.6877 479.6137 483.0198 484.4920 494.1567 513.0957 530.8929 552.7728 597.3542 614.8551 627.2264 642.8914 654.0147 696.3800 733.2047 745.4970 750.4746 765.1749 774.4216 789.1467 810.6714 818.7000 861.1959 871.0053 903.5115 907.8570 912.0637 917.7498 933.9345 976.5767 980.6172 996.9266 997.7075 1006.1061 1014.5969 1032.8936 1078.7958 1103.7218 1120.9791 1156.0752 1171.4705 1174.1655 1175.9694 1192.1677 1231.3625 1242.4351 1270.9976 1273.0874 1304.0906 1343.8252 1372.0968 1399.9429 1411.8141 1428.1136 1441.0929 1449.3294 1459.8569 1483.6279 1532.6045 1543.7088 1559.8682 1592.9247 1604.3676 1607.7775 1638.3499 1647.0883 3123.6150 3129.0546 3133.4011 3145.1077 3147.2802 3149.2253 3152.6966 3159.3817 3163.0448 3169.3969 5.9064 5.3096 5.0017 5.8040 6.3518 5.8817 5.9521 6.4902 8.0546 5.5601 7.1290 4.7388 5.6819 4.0030 4.2250 2.8666 8.6084 4.1612 4.4745 7.8886 7.8937 3.5050 8.7123 7.3173 8.1107 4.8751 7.8256 7.2694 6.6206 2.4705 6.6605 1.2635 1.9928 2.2531 3.4886 4.0482 3.2842 1.6660 5.8013 7.3425 1.4679 1.5607 1.9037 1.4067 1.4472 4.1592 1.3504 1.3625 2.3548 2.4216 2.6352 2.9482 2.8821 1.6738 1.3571 1.3531 1.5034 2.1570 1.6107 2.9709 1.9610 3.7601 1.9865 2.1248 4.6932 3.5965 3.8521 6.4193 3.1715 2.9180 2.9448 3.2327 9.8973 9.6123 7.0084 7.1992 6.5129 7.1975 7.6296 11.8216 1.0859 1.0891 1.0862 1.0956 1.0906 1.0921 1.0924 1.0955 1.1004 1.1000 0.0073 0.0125 0.0364 0.0463 0.0783 0.0953 0.1622 0.1834 0.3085 0.2831 0.3794 0.3141 0.5049 0.3670 0.4747 0.3885 1.1833 0.5755 0.6438 1.2236 1.3108 0.6310 1.8317 1.6298 1.8800 1.1872 1.9722 2.0770 2.0970 0.8090 2.2102 0.4358 0.7041 0.8267 1.3508 1.5987 1.4351 0.7447 2.7902 3.5656 0.7194 0.7745 0.9783 0.7904 0.8199 2.4355 0.7920 0.8126 1.4282 1.5221 1.8070 2.1161 2.1338 1.3180 1.0973 1.0991 1.2250 1.8062 1.4389 2.7020 1.8664 3.5906 1.9904 2.2608 5.2058 4.1529 4.5238 7.7137 3.8806 3.6113 3.6976 4.1924 13.6970 13.4961 10.0472 10.7627 9.8772 10.9618 12.0660 18.8956 6.2425 6.2825 6.2833 6.3850 6.3645 6.3816 6.3971 6.4427 6.4866 6.5101 1.7391 0.5243 0.1385 1.1859 0.6995 0.6018 0.0020 0.5084 1.4278 0.8966 2.0522 0.0399 0.1312 0.9611 4.8242 4.1740 7.8745 9.1947 24.2082 0.2306 0.1862 1.3990 0.3047 0.2433 1.2349 0.3032 4.2075 5.6623 4.8142 35.2677 2.0951 59.2507 36.6165 8.4303 0.1053 0.7680 6.8273 0.2907 16.7421 39.0109 33.1368 30.0518 0.2943 12.5398 4.1786 31.8946 0.0044 0.0326 1.5005 34.1052 5.0976 2.9455 6.7518 64.9468 3.4491 2.8892 3.2315 33.9513 4.8322 73.0896 7.9491 3.9525 1.6413 3.5838 10.4517 13.4971 10.3634 10.4957 3.9638 0.3764 10.5494 0.2117 124.7834 115.5276 7.1448 0.9517 13.6693 65.6253 16.3836 155.1082 1.2487 0.0366 1.6601 19.8133 6.1816 7.2034 0.7819 10.9477 50.1382 31.8674 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 -0.17 0.00 0.00 -0.26 0.00 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 -0.22 0.00 0.00 -0.37 0.00 0.00 -0.23 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 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