Gaussian 09 GINC-KIMIK2020 CBGUSER 000148763 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:22,16,17,14,15,11,12,21,19,18,9,8,10,20,4,6,5,13,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s2s5s6;s3;s5;s9;s4;s6;s2s10;s8;s8;s11s14;s12s15;s10;s13;s1s18;s19s20;s1;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5502.inp" -scrdir="/scratch/" chk=000148763.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148763 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 16 14 12 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 1 1 1 15.9949146 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 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 0 2 0 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 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 (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 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 22 20 22 7 13 4 6 8 5 11 7 9 7 12 14 15 10 23 13 18 16 24 17 25 19 16 26 17 27 28 29 20 30 21 31 21 32 33 34 35 1.3604 1.4271 1.3383 1.3495 1.3895 1.3887 1.3921 1.4525 1.3814 1.4051 1.3732 1.4526 1.3811 1.409 1.4092 1.4056 1.0857 1.4273 1.4037 1.4068 1.0848 1.4064 1.0848 1.3907 1.4126 1.0871 1.4127 1.0871 1.0875 1.0876 1.392 1.0885 1.397 1.0888 1.3894 1.0848 1.0953 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 4 4 6 3 3 5 4 4 7 3 3 7 2 2 5 3 3 14 5 5 10 9 9 13 4 4 16 6 6 17 2 2 10 8 8 16 8 8 17 11 11 14 12 12 15 10 10 20 13 13 21 1 1 18 19 19 20 1 1 1 33 33 34 1 2 3 3 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 22 22 22 22 13 6 8 8 5 11 11 7 9 9 7 12 12 5 6 6 14 15 15 10 23 23 13 18 18 16 24 24 17 25 25 10 19 19 16 26 26 17 27 27 14 28 28 15 29 29 20 30 30 21 31 31 18 21 21 20 32 32 33 34 35 34 35 35 117.0895 115.6092 110.253 124.925 124.822 107.4428 119.1793 133.3779 107.3671 134.0294 118.6034 107.2793 119.3312 133.3895 125.8398 126.5025 107.6577 115.7098 115.7252 128.565 117.8042 120.8302 121.3656 119.3245 120.6566 120.0189 118.2839 121.5294 120.1867 118.2138 121.5164 120.2698 122.819 119.2659 117.9151 120.2829 120.3628 119.3543 120.3022 120.354 119.3438 121.6191 119.2504 119.1305 121.6055 119.264 119.1304 120.5265 120.2976 119.1758 121.6944 119.7488 118.5567 120.1329 120.1485 119.7186 120.1264 116.0363 123.8373 111.5459 111.5452 107.1672 112.2614 106.9825 106.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 22 20 20 20 13 13 7 7 6 6 8 8 4 4 8 8 4 4 6 6 3 3 11 11 3 3 5 5 4 4 9 9 4 4 7 7 3 3 12 12 3 3 7 7 3 3 15 15 3 3 14 14 5 5 23 23 9 9 18 18 9 9 13 13 4 4 24 24 6 6 25 25 2 2 10 10 8 8 26 26 8 8 27 27 10 10 30 30 13 13 31 31 1 1 18 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 7 7 13 13 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 11 11 11 11 7 7 7 7 9 9 9 9 7 7 7 7 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 18 21 33 34 35 5 6 10 19 5 11 5 11 7 12 7 12 14 15 14 15 7 9 7 9 16 24 16 24 2 6 2 6 10 23 10 23 2 5 2 5 17 25 17 25 16 26 16 26 17 27 17 27 13 18 13 18 2 19 2 19 20 30 20 30 14 28 14 28 15 29 15 29 21 31 21 31 11 28 11 28 12 29 12 29 1 21 1 21 20 32 20 32 19 32 19 32 -179.9682 -0.0063 63.2158 -63.2098 -179.9994 -0.0039 179.9714 0.0097 -179.9913 0.0105 179.9906 -179.9952 -0.0151 -0.0152 179.9701 179.9905 -0.0242 0.0234 -179.9703 -179.9831 0.0232 -0.0014 179.9591 -179.9775 -0.0171 0.0049 -179.9957 179.9788 -0.0217 179.9715 -0.0077 0.0039 -179.9753 -179.966 0.0295 -0.0091 179.9865 -179.965 0.014 0.0527 -179.9683 0.0043 -179.9913 179.9849 -0.0106 -0.0223 179.9944 179.9705 -0.0128 -0.0033 179.9902 -179.9961 -0.0025 0.0145 179.996 -179.981 0.0005 -0.0155 179.9855 -179.997 0.004 179.981 0.0185 -0.0376 179.9998 -0.0051 179.9973 179.9955 -0.0021 0.0145 179.9967 -179.9899 -0.0076 -179.984 -0.0001 0.015 179.999 0.0144 -179.988 179.9978 -0.0045 -0.015 -179.9973 179.9914 0.0091 -179.9857 0.0522 -0.0228 -179.9848 -0.0006 179.9881 -179.9847 0.0039 -179.9952 0.017 -0.0332 179.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10670 LenP2D= 34847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.05D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01334 0.01760 0.01798 0.01934 0.01942 0.01944 0.01959 0.01964 0.01966 0.01970 0.01973 0.01982 0.01994 0.02044 0.02049 0.02084 0.02113 0.02116 0.02126 0.02148 0.02163 0.02168 0.02185 0.02187 0.02196 0.02214 0.02215 0.02254 0.02265 0.02356 0.09972 0.10686 0.12528 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16041 0.16198 0.22043 0.22205 0.22367 0.22453 0.23377 0.23513 0.23727 0.23987 0.24839 0.24907 0.24959 0.25000 0.25000 0.25288 0.30467 0.34149 0.34206 0.34258 0.34438 0.34957 0.34989 0.35093 0.35099 0.35147 0.35161 0.35311 0.35336 0.35420 0.35439 0.35569 0.37328 0.37984 0.40396 0.40763 0.41242 0.41603 0.42049 0.42547 0.43320 0.43860 0.44128 0.44858 0.45251 0.45633 0.45802 0.46379 0.47185 0.47779 0.47964 0.48075 0.48717 0.53934 0.55358 0.56984 RFO step: Lambda=-1.80733939D-05. 1 2 3 0.00180851 0.00000296 0.00000000 0.00000203 0.00000046 0.00000046 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.64826 2.76414 2.53133 2.63357 2.71068 2.70573 2.68470 2.79402 2.64546 2.78101 2.62478 2.79954 2.64151 2.71708 2.71752 2.72427 2.07182 2.75668 2.68962 2.71595 2.07092 2.71527 2.06810 2.69582 2.65613 2.07226 2.65753 2.07231 2.07147 2.07146 2.65280 2.07012 2.64255 2.06821 2.70864 2.06789 2.09362 2.09361 2.07896 2.06256 2.03069 1.95361 2.16786 2.16172 1.85557 2.06652 2.36109 1.88028 2.33070 2.07221 1.85352 2.07726 2.35240 2.17955 2.22184 1.88180 2.02811 2.02792 2.22716 2.06857 2.12950 2.08511 2.06695 2.13476 2.08148 2.06924 2.12819 2.08575 2.06369 2.11532 2.10418 2.14839 2.06544 2.06935 2.09506 2.09559 2.09254 2.09722 2.09326 2.09271 2.13959 2.06805 2.07555 2.13856 2.06918 2.07544 2.10599 2.10320 2.07400 2.11901 2.05184 2.11233 2.02051 2.16195 2.10072 2.08983 2.08685 2.10651 1.94662 1.94662 1.83503 1.90996 1.91207 1.91206 -3.14156 0.00007 1.07070 -1.07075 3.14157 0.00001 -3.14158 -0.00002 3.14159 0.00000 -3.14157 3.14156 0.00000 0.00000 3.14158 -3.14157 0.00001 0.00001 -3.14158 3.14157 -0.00001 0.00001 -3.14159 3.14156 -0.00004 -0.00002 3.14155 -3.14157 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00000 0.00002 -3.14157 0.00001 3.14159 3.14158 -0.00003 -0.00001 3.14158 3.14158 -0.00002 0.00001 -3.14158 -3.14158 0.00002 -0.00001 -3.14157 3.14158 0.00001 0.00001 -3.14159 3.14158 -0.00002 -3.14157 -0.00002 0.00004 -3.14159 0.00002 -3.14157 -3.14155 0.00004 -0.00001 -3.14159 3.14159 0.00002 3.14158 0.00001 0.00000 -3.14157 -0.00001 3.14158 -3.14159 0.00000 0.00001 3.14158 3.14159 -0.00002 3.14158 -0.00005 0.00003 3.14159 0.00000 -3.14156 3.14157 0.00001 3.14158 -0.00004 0.00002 3.14158 0.00079 0.00087 -0.00049 0.00048 -0.00042 -0.00065 -0.00076 -0.00060 -0.00038 -0.00021 -0.00057 -0.00039 -0.00029 -0.00019 -0.00023 0.00000 -0.00013 -0.00125 -0.00026 -0.00020 -0.00014 -0.00026 -0.00012 -0.00049 -0.00001 -0.00014 0.00002 -0.00013 -0.00013 -0.00013 -0.00019 -0.00011 -0.00007 -0.00010 -0.00069 -0.00022 -0.00026 -0.00026 -0.00024 -0.00081 0.00004 -0.00019 0.00012 0.00007 0.00022 -0.00003 -0.00019 -0.00011 0.00017 -0.00007 0.00022 0.00004 -0.00026 -0.00004 0.00019 -0.00015 0.00009 0.00012 -0.00021 0.00007 0.00005 -0.00011 0.00015 -0.00003 -0.00012 0.00009 0.00005 -0.00014 0.00008 0.00006 -0.00014 -0.00015 -0.00025 0.00040 -0.00009 -0.00009 0.00017 -0.00007 -0.00011 0.00018 -0.00018 -0.00009 0.00027 -0.00024 -0.00004 0.00028 -0.00013 0.00014 -0.00002 -0.00010 -0.00018 0.00028 0.00006 -0.00029 0.00023 -0.00028 0.00021 0.00006 -0.00017 -0.00017 -0.00030 0.00038 0.00013 0.00013 0.00000 0.00000 0.00012 -0.00012 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 0.00000 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 0.00207 0.00243 -0.00089 0.00054 -0.00014 -0.00030 -0.00106 -0.00072 -0.00076 0.00048 -0.00122 -0.00043 -0.00064 -0.00026 -0.00024 0.00003 -0.00017 -0.00156 -0.00062 -0.00022 -0.00023 -0.00027 -0.00021 -0.00065 -0.00054 -0.00023 -0.00060 -0.00022 -0.00011 -0.00010 -0.00035 -0.00023 -0.00065 -0.00011 -0.00003 -0.00069 -0.00028 -0.00028 -0.00062 0.00171 -0.00033 -0.00015 0.00017 -0.00002 0.00008 -0.00027 0.00019 0.00014 0.00004 -0.00019 0.00034 -0.00012 -0.00023 0.00010 0.00032 -0.00041 0.00015 0.00023 -0.00037 0.00022 0.00045 -0.00067 -0.00005 0.00047 -0.00041 0.00018 0.00029 -0.00047 0.00019 0.00011 -0.00030 0.00025 -0.00104 0.00079 -0.00021 -0.00059 0.00079 -0.00011 -0.00063 0.00074 -0.00002 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0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00005 -0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00002 0.00004 -0.00002 0.00001 2.65138 2.76810 2.52999 2.63548 2.70992 2.70428 2.68249 2.79223 2.64446 2.78171 2.62314 2.79859 2.64076 2.71689 2.71724 2.72475 2.07148 2.75277 2.68894 2.71586 2.07052 2.71502 2.06774 2.69478 2.65595 2.07182 2.65743 2.07191 2.07112 2.07108 2.65237 2.06977 2.64219 2.06791 2.70748 2.06704 2.09276 2.09276 2.07796 2.05924 2.03107 1.95289 2.16841 2.16188 1.85641 2.06589 2.36089 1.87998 2.33147 2.07173 1.85446 2.07708 2.35165 2.17923 2.22291 1.88104 2.02853 2.02850 2.22615 2.06898 2.13039 2.08382 2.06751 2.13512 2.08056 2.06989 2.12881 2.08448 2.06428 2.11582 2.10309 2.14785 2.06378 2.07156 2.09462 2.09449 2.09408 2.09695 2.09196 2.09428 2.13903 2.06657 2.07758 2.13768 2.06809 2.07742 2.10538 2.10426 2.07354 2.11838 2.04946 2.11535 2.01970 2.16132 2.10217 2.08832 2.08912 2.10574 1.94537 1.94537 1.83201 1.91292 1.91327 1.91326 -3.14157 0.00003 1.07171 -1.07177 3.14156 -0.00001 -3.14159 0.00001 -3.14159 0.00000 -3.14158 3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00001 -0.00001 -3.14158 3.14157 0.00000 0.00000 -3.14159 -3.14158 0.00002 -3.14157 0.00001 0.00000 3.14158 3.14158 -0.00002 0.00001 -3.14159 3.14158 -0.00001 -0.00002 3.14158 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -3.14159 -0.00001 0.00000 3.14158 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 -3.14159 0.00001 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001245 0.000219 0.008259 0.001810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.810971e-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 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 22 20 22 7 13 4 6 8 5 11 7 9 7 12 14 15 10 23 13 18 16 24 17 25 19 16 26 17 27 28 29 20 30 21 31 21 32 33 34 35 1.4014 1.4627 1.3395 1.3936 1.4344 1.4318 1.4207 1.4785 1.3999 1.4716 1.389 1.4815 1.3978 1.4378 1.4381 1.4416 1.0964 1.4588 1.4233 1.4372 1.0959 1.4369 1.0944 1.4266 1.4056 1.0966 1.4063 1.0966 1.0962 1.0962 1.4038 1.0955 1.3984 1.0944 1.4334 1.0943 1.1079 1.1079 1.1001 -DE/DX = 0.0008|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002 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 20 7 4 4 6 3 3 5 4 4 7 3 3 7 2 2 5 3 3 14 5 5 10 9 9 13 4 4 16 6 6 17 2 2 10 8 8 16 8 8 17 11 11 14 12 12 15 10 10 20 13 13 21 1 1 18 19 19 20 1 1 1 33 33 34 1 2 3 3 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 22 22 22 22 13 6 8 8 5 11 11 7 9 9 7 12 12 5 6 6 14 15 15 10 23 23 13 18 18 16 24 24 17 25 25 10 19 19 16 26 26 17 27 27 14 28 28 15 29 29 20 30 30 21 31 31 18 21 21 20 32 32 33 34 35 34 35 35 118.1762 116.3502 111.9338 124.209 123.8572 106.3165 118.4028 135.2808 107.7318 133.5394 118.7288 106.1988 119.0183 134.7828 124.879 127.302 107.819 116.2022 116.1911 127.6067 118.5205 122.0114 119.4681 118.4276 122.3125 119.2598 118.5587 121.9364 119.5049 118.2409 121.1987 120.5604 123.0939 118.3412 118.5649 120.0379 120.0685 119.8936 120.1618 119.9347 119.9035 122.5894 118.4904 118.9202 122.5307 118.5553 118.9139 120.6641 120.5047 118.8312 121.4106 117.5619 121.0276 115.7669 123.8707 120.3624 119.7382 119.5677 120.6941 111.533 111.5329 105.1397 109.4327 109.5533 109.553 -DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 20 20 20 13 13 7 7 6 6 8 8 4 4 8 8 4 4 6 6 3 3 11 11 3 3 5 5 4 4 9 9 4 4 7 7 3 3 12 12 3 3 7 7 3 3 15 15 3 3 14 14 5 5 23 23 9 9 18 18 9 9 13 13 4 4 24 24 6 6 25 25 2 2 10 10 8 8 26 26 8 8 27 27 10 10 30 30 13 13 31 31 1 1 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 22 22 22 7 7 13 13 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 11 11 11 11 7 7 7 7 9 9 9 9 7 7 7 7 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 18 21 33 34 35 5 6 10 19 5 11 5 11 7 12 7 12 14 15 14 15 7 9 7 9 16 24 16 24 2 6 2 6 10 23 10 23 2 5 2 5 17 25 17 25 16 26 16 26 17 27 17 27 13 18 13 18 2 19 2 19 20 30 20 30 14 28 14 28 15 29 15 29 21 31 21 31 11 28 11 28 12 29 12 29 1 21 1 21 20 32 20 32 19 32 19 -179.998 0.0039 61.3466 -61.3497 179.9987 0.0006 -179.9994 -0.0009 -180.0003 -0.0003 -179.9984 179.9984 0.0002 0.0001 -180.0009 -179.9985 0.0004 0.0005 -179.9993 179.999 -0.0008 0.0003 -179.9998 179.998 -0.0021 -0.001 -180.0024 -179.9985 0.0002 -180.0003 -0.0003 -0.0002 179.9998 180.0001 0.0007 0.0 -179.9995 180.0001 0.0001 0.0014 180.0014 0.0004 179.9997 179.999 -0.0017 -0.0004 -180.0009 179.9993 -0.0011 0.0003 -179.999 -179.9994 0.0013 -0.0003 180.001 179.9992 0.0005 0.0008 -179.9998 179.9995 -0.0011 180.0012 -0.0012 0.0025 180.0001 0.0011 -179.9988 180.0024 0.0026 -0.0008 180.0003 179.9998 0.0009 -180.0008 0.0004 -0.0002 180.001 -0.0004 179.9995 180.0001 -0.0001 0.0005 -180.0007 -180.0002 -0.0013 -180.0007 -0.0026 0.0016 179.9998 0.0002 180.0019 -180.0011 0.0005 -180.0008 -0.0025 0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:22,16,17,14,15,11,12,21,19,18,9,8,10,20,4,6,5,13,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s2s5s6;s3;s5;s9;s4;s6;s2s10;s8;s8;s11s14;s12s15;s10;s13;s1s18;s19s20;s1;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534268 0.000000 8.262918 3.584729 0.000000 7.407026 3.603119 1.389480 0.000000 6.028138 2.442780 2.291341 1.452471 0.000000 7.713188 2.492759 1.388688 2.279255 2.307069 0.000000 6.261086 1.338263 2.288432 2.302665 1.405077 1.452621 0.000000 9.646167 4.885567 1.392134 2.466481 3.641482 2.464622 3.638573 0.000000 4.826301 2.848635 3.649805 2.601523 1.373212 3.601758 2.389016 4.969070 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4.946371 3.624350 7.327182 3.787726 2.480570 6.880156 5.624100 1.426568 8.307011 7.787655 8.101024 7.051922 2.836575 0.000000 1.401396 4.245696 7.103971 6.332875 4.888890 6.494943 5.016822 8.522652 3.788410 2.456500 7.216840 7.493141 2.852980 9.189437 9.304605 8.612839 8.847974 1.403803 2.449168 0.000000 2.501475 3.713716 7.060585 6.561366 5.083698 6.191745 4.785700 8.468940 4.295316 2.854223 7.645105 6.972086 2.463712 9.332107 9.046579 8.962603 8.388563 2.461564 1.398375 1.433350 0.000000 1.462718 6.506642 9.553634 8.783519 7.345604 8.880891 7.415954 10.973587 6.207177 4.912634 9.617762 9.785349 5.152975 11.643305 11.715761 11.030085 11.177853 3.717988 4.290311 2.457492 2.892609 0.000000 5.005462 4.003972 4.295046 2.992007 2.178462 4.564827 3.478232 5.514367 1.096359 2.198936 3.337282 5.948988 3.487655 5.682982 6.719328 4.773745 6.879218 2.752987 4.674122 4.150197 4.946159 6.423620 0.000000 7.918841 5.522608 3.448144 2.187187 3.032211 4.561455 4.372345 3.994781 3.355094 4.795177 1.095886 5.831971 5.679056 3.470723 5.426568 2.194987 6.165533 5.644915 7.067476 7.023961 7.649373 9.336370 2.914056 0.000000 8.795748 3.170782 3.443829 4.551285 4.355079 2.176345 3.010510 3.995868 5.472171 5.576384 5.821951 1.094393 4.556742 5.426993 3.476853 6.160074 2.204838 6.925912 5.286559 7.394549 6.678325 9.555348 6.474720 6.736277 0.000000 11.462094 7.066040 3.432305 3.960082 5.400222 4.700997 5.757084 2.202224 6.583054 7.829341 3.479197 5.037299 7.989597 1.096591 2.871109 2.171289 4.259256 9.086824 9.362969 10.285641 10.412430 12.739780 6.743595 4.360895 6.119600 0.000000 11.722177 6.457430 3.431544 4.705808 5.757454 3.951159 5.395041 2.201013 7.137498 8.039615 5.034282 3.479052 7.696854 2.868905 1.096621 4.256011 2.172083 9.442415 8.878716 10.394312 10.142598 12.809690 7.684395 6.115177 4.370493 2.726013 0.000000 10.351759 7.089371 3.865474 3.423852 4.818822 5.290607 5.770809 3.451024 5.594630 7.012931 2.184081 6.177478 7.618777 2.160415 4.731092 1.096174 5.914911 8.027403 9.045134 9.369376 9.829105 11.743213 5.360147 2.499849 7.246540 2.482212 4.987005 0.000000 11.065470 5.439507 3.868479 5.295562 5.771796 3.419216 4.815055 3.452841 7.107969 7.593203 6.177024 2.184472 6.822644 4.731977 2.161005 5.914336 1.096171 9.006420 7.722834 9.671314 9.095509 11.937698 7.936251 7.251395 2.517360 4.989266 2.483022 6.866481 0.000000 2.559198 4.690884 6.467754 5.355714 4.139916 6.301223 4.893823 7.811970 2.763623 2.192867 5.884183 7.551664 3.487351 8.163395 8.860387 7.321401 8.733000 1.095463 3.931777 2.157281 3.446990 4.019201 2.553202 5.430600 7.763800 9.242309 9.897060 7.904411 9.701843 0.000000 4.667888 2.607192 6.239346 6.192583 4.842321 5.056751 3.938866 7.544412 4.651403 3.462444 7.496099 5.467225 2.162815 8.655345 7.806002 8.616540 6.901302 3.930843 1.094450 3.451182 2.175090 4.964743 5.615548 7.808640 4.929374 9.669843 8.873142 9.615058 7.437412 5.026139 0.000000 2.781879 4.580467 8.053852 7.622440 6.148135 7.101397 5.746611 9.449124 5.389529 3.948504 8.729826 7.764578 3.449352 10.363682 9.946229 10.035273 9.197310 3.454026 2.159417 2.203005 1.094282 2.578967 6.026080 8.743654 7.353983 11.436477 11.037841 10.913851 9.830546 4.349830 2.502524 0.000000 2.134613 6.499733 9.676510 8.993772 7.542560 8.921550 7.487400 11.091148 6.488931 5.149760 9.895543 9.746856 5.206877 11.827994 11.760872 11.285128 11.153053 4.093484 4.217009 2.788105 2.881634 1.107896 6.798430 9.679561 9.448654 12.919313 12.854347 12.037962 11.866001 4.522508 4.760153 2.376360 0.000000 2.134610 6.499764 9.676560 8.993828 7.542610 8.921591 7.487440 11.091195 6.488983 5.149802 9.895599 9.746886 5.206902 11.828044 11.760911 11.285183 11.153086 4.093514 4.217010 2.788123 2.881623 1.107893 6.798486 9.679613 9.448677 12.919364 12.854387 12.038020 11.866026 4.522548 4.760148 2.376329 1.808753 0.000000 2.047045 7.508669 10.411973 9.550562 8.150094 9.823050 8.346585 11.825979 6.930490 5.731398 10.283505 10.782494 6.133750 12.413775 12.635078 11.712866 12.158040 4.422546 5.357642 3.330780 3.965482 1.100136 7.001843 9.904865 10.595972 13.509100 13.724079 12.360884 12.948000 4.481735 6.061460 3.673141 1.803768 1.803763 0.000000 0.8428842 0.1390527 0.1194544 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= 235 235 236 236 236 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10583 LenP2D= 34378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.36D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 234 235 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -898.466151916289 -898.553508425060 -0.087356508771 -898.699167405704 -0.145658980644 -898.700217260523 -0.001049854819 -898.704859303581 -0.004642043058 -898.705863852629 -0.001004549048 -898.705892845879 -0.000028993250 -898.705903158981 -0.000010313102 -898.705937430531 -0.000034271550 -898.705937660295 -0.000000229764 -898.705937642361 0.000000017934 -898.705937768172 -0.000000125811 -898.705937773377 -0.000000005205 -898.705937773675 -0.000000000298 -898.705937773727 -0.000000000052 -898.705937773731 -0.000000000004 -898.705937774 16 8.959460804526e+02 -5.245020945689e+03 1.873365751549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29131738e-01 2.33223724e-01 -3.88439581e-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 33 34 35 8 7 6 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 1 1 1 0.010576792 0.032829099 0.000023063 -0.027560612 -0.017164478 -0.000005501 -0.005591084 -0.000058282 0.000011254 0.012471707 0.027805413 -0.000018755 0.002356530 0.027992192 -0.000021523 0.007240164 -0.028577671 0.000033868 0.005845406 -0.039676846 -0.000010464 -0.004722867 0.000035870 -0.000003991 -0.012061989 0.015382462 0.000019789 0.011546790 0.012290012 -0.000035801 0.009909569 0.009279332 0.000019369 0.010168471 -0.011301056 -0.000000122 0.006588045 0.005023900 0.000022009 -0.006574520 0.022280344 0.000025999 -0.007446453 -0.021785699 0.000004521 -0.020821771 -0.006251185 -0.000026012 -0.020482654 0.007503085 -0.000032393 0.011643828 0.011465476 0.000068283 0.026540718 -0.016012152 0.000007142 -0.007942797 0.005142442 -0.000075043 -0.017237219 -0.038826547 0.000010444 0.020589905 0.002010588 0.000046425 0.003484085 0.006682313 0.000002873 0.003446278 0.006744548 0.000004233 0.004364256 -0.005006508 0.000000785 -0.006429679 0.000665575 -0.000003909 -0.006479651 -0.000260018 -0.000004302 -0.003007383 0.004591009 -0.000005161 -0.003054594 -0.004490887 0.000008199 0.000707975 0.004607097 -0.000005396 -0.004313764 -0.003400917 -0.000007640 0.006189546 0.000458490 -0.000002507 -0.000723926 -0.008124201 -0.003871650 -0.000715678 -0.008088077 0.003813219 0.001496572 0.006235278 0.000008694 0.039676846 0.011467004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.729907864299 -898.729990486804 -0.000082622505 -898.729971286057 0.000019200747 -898.730004386883 -0.000033100825 -898.730027587622 -0.000023200740 -898.730026963361 0.000000624261 -898.730027973153 -0.000001009792 -898.730028028805 -0.000000055652 -898.730028088431 -0.000000059626 -898.730028089153 -0.000000000722 -898.730028089194 -0.000000000041 -898.730028089243 -0.000000000049 -898.730028089182 0.000000000061 -898.730028089 13 8.942352394437e+02 -5.182380679819e+03 1.843111030650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797629 -13.996295 -9.971255 -9.955821 -9.941202 -9.937696 -9.925537 -9.921652 -9.921430 -9.920072 -9.919671 -9.918112 -9.915938 -9.915555 -9.915418 -9.914814 -9.913844 -9.913624 -9.913243 -9.910104 -9.906676 -9.906320 -0.974098 -0.867275 -0.813700 -0.774697 -0.755774 -0.748251 -0.719804 -0.690073 -0.679792 -0.665996 -0.657911 -0.633937 -0.601370 -0.582799 -0.558246 -0.548809 -0.542290 -0.518301 -0.490881 -0.479882 -0.466290 -0.460435 -0.448827 -0.436090 -0.418371 -0.417550 -0.406570 -0.395460 -0.391961 -0.383254 -0.382999 -0.371553 -0.371141 -0.367598 -0.354588 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0.78507 1.60236 -0.37841 -0.80155 0.05802 -0.09746 0.37590 0.18062 -0.06275 0.22870 -0.48247 -0.64453 1.06023 -0.00622 -0.72234 -0.22151 0.02323 0.11455 0.11391 0.03504 -0.36649 -0.02899 -0.00156 -0.00419 -0.05530 -0.10560 0.02574 0.00103 -0.01389 -0.00522 -0.01776 -0.00441 -0.01822 -0.00248 0.02451 -0.03775 -0.02318 -0.00803 -0.05013 -0.01201 0.00500 0.01011 -0.01065 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 C 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 C 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85937 0.94465 0.90074 0.95340 1.16781 1.31068 0.14209 0.37348 0.47937 1.15975 0.83026 0.88368 0.77631 0.92688 1.15999 0.83587 -0.15571 0.23911 0.27752 1.17427 0.81359 0.74597 0.52347 0.93386 0.91990 0.78045 -0.03602 0.22696 0.23515 1.17432 0.81372 0.75348 0.43709 0.90362 0.93574 0.77830 -0.21064 -0.13545 0.21240 1.17433 0.81375 0.75175 0.43255 0.92488 0.90682 0.77825 -0.16658 -0.12878 0.22852 1.17432 0.81370 0.75588 0.41560 0.90709 0.93438 0.77630 -0.25664 -0.22714 0.20793 1.17437 0.81369 0.76144 0.44780 0.90195 0.89670 0.77725 -0.00285 0.54621 0.22712 1.17433 0.81382 0.75584 0.43311 0.92463 0.92340 0.77041 -0.33676 -0.18407 0.20028 1.17434 0.81388 0.74635 0.61338 0.92273 0.94530 0.75196 0.03921 0.24608 0.23575 1.17435 0.81387 0.75640 0.40097 0.92440 0.91009 0.77255 -0.14853 -0.28441 0.21555 1.17438 0.81403 0.75056 0.57334 0.91575 0.94161 0.75280 0.15085 0.13060 0.24082 1.17439 0.81401 0.75295 0.57865 0.91672 0.95080 0.73949 0.17011 0.15846 0.22676 1.17435 0.81384 0.76018 0.40765 0.88499 0.90294 0.79905 0.00284 0.05611 0.22194 1.17439 0.81401 0.75263 0.56427 0.94050 0.91032 0.75298 0.19356 0.08090 0.24983 1.17440 0.81401 0.75313 0.56117 0.94019 0.91052 0.75257 0.19179 0.08250 0.25023 1.17442 0.81413 0.75537 0.51544 0.90759 0.93728 0.75408 -0.01516 0.12193 0.25095 1.17442 0.81413 0.75560 0.51542 0.91092 0.93598 0.75123 -0.01060 0.11564 0.25155 1.17429 0.81401 0.74301 0.58914 0.90537 0.93832 0.79872 0.13552 0.20867 0.25449 1.17439 0.81397 0.75344 0.56771 0.91449 0.95026 0.74416 0.03451 0.17364 0.22783 1.17447 0.81396 0.77455 0.33855 0.80356 0.91848 0.80568 -0.06985 -0.08345 0.20294 1.17433 0.81408 0.74666 0.55656 0.94271 0.89883 0.79164 0.10786 0.03853 0.28285 1.17435 0.81432 0.74826 0.68694 0.76685 0.90387 0.96493 0.11031 0.17947 0.18761 0.51506 0.22376 0.51562 0.23561 0.51345 0.20883 0.51467 0.24609 0.51473 0.24680 0.51558 0.26223 0.51551 0.26040 0.51111 0.23012 0.51250 0.22582 0.51518 0.23934 0.51158 0.26627 0.51158 0.26627 0.51268 0.24070 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 O N C 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 H H H -0.263905 0.066336 -0.317613 0.337417 0.284495 0.498581 -0.543669 0.525001 -0.488991 0.464763 -0.444748 -0.482336 -0.023886 -0.433392 -0.430509 -0.216030 -0.214294 -0.561524 -0.354415 0.321119 -0.354044 -0.536888 0.261185 0.248769 0.277726 0.239246 0.238470 0.222189 0.224088 0.258770 0.261681 0.245481 0.222150 0.222151 0.246626 0.00000 4.17562518e-01 2.48514596e-01 -2.41453909e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0613 0.6317 -0.0001 1.2351 -85.3442 -114.8010 -133.7560 -6.8777 -0.0017 0.0002 25.9562 -3.5006 -22.4556 -6.8777 -0.0017 0.0002 107.2092 14.5461 0.0450 -35.3219 -49.8910 0.0044 3.6516 0.2407 0.0143 0.0010 -7305.9658 -1566.1918 -153.2499 -234.4249 -0.0149 3.4873 -0.0053 0.0676 -0.0084 -1773.8092 -1756.3271 -356.1239 0.0057 0.0207 6.2845 0 -898.7300281 6.171E-9 4.143E-4 19.2977821,-2.6025998,-16.6951823,-5.1134119,-0.001257,0.0001644 C01 [X(C20H13N1O1)] 0.4175625 0.2485146 -0.0000241 @ 0.000092664 0.001321732 -0.000001192 -0.000754001 0.000140369 0.000001197 -0.000468658 -0.000129061 0.000000103 0.000204046 -0.000572976 0.000002736 -0.000054816 0.000569313 -0.000000980 -0.000145915 0.000821506 0.000000627 0.000067208 -0.000559356 -0.000001061 0.000770747 -0.000079837 -0.000000134 -0.000524500 -0.000216179 0.000000395 -0.000158952 -0.001167295 0.000003432 0.000147945 -0.000362992 0.000000444 0.000117969 0.000302072 -0.000001494 0.001366155 0.001343073 -0.000001439 -0.000081856 -0.000114738 -0.000001321 -0.000043685 0.000179281 -0.000001108 -0.000074841 0.000178200 -0.000000224 -0.000017374 -0.000276872 0.000001441 -0.000113296 0.000052182 -0.000003980 -0.000272782 0.000046594 -0.000001341 -0.001202927 -0.001157422 0.000004183 0.000469026 0.000406483 -0.000002400 0.001072631 -0.001472796 -0.000000551 0.000067693 -0.000131487 -0.000000441 -0.000152114 -0.000072097 -0.000001294 -0.000145472 0.000057473 0.000000524 0.000129212 -0.000141357 0.000000302 0.000126778 0.000142950 0.000000607 0.000212558 -0.000036383 0.000000656 0.000200909 0.000042836 -0.000000629 0.000062688 -0.000115423 0.000000469 -0.000208741 0.000124265 0.000000643 -0.000132024 0.000188203 0.000000906 -0.000120945 0.000344949 0.000072181 -0.000120946 0.000343822 -0.000070984 -0.000314384 0.000000969 -0.000000275 270.22009999999983 AuxInfo=1/0/N:22,16,17,14,15,11,12,21,19,18,9,8,10,20,4,6,5,13,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s2s5s6;s3;s5;s9;s4;s6;s2s10;s8;s8;s11s14;s12s15;s10;s13;s1s18;s19s20;s1;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000148763 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C20H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,16,17,14,15,11,12,21,19,18,9,8,10,20,4,6,5,13,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s2s5s6;s3;s5;s9;s4;s6;s2s10;s8;s8;s11s14;s12s15;s10;s13;s1s18;s19s20;s1;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21521.inp" -scrdir="/scratch/" chk=000148763-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 000148763 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 16 14 12 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 1 1 1 15.9949146 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 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 0 2 0 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 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 (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| 0.001472 0.000414 0.009605 0.002735 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.056575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.3043918410 246 580 246 74 74 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 35 35 35 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 0 270.22009999999983 AuxInfo=1/0/N:22,16,17,14,15,11,12,21,19,18,9,8,10,20,4,6,5,13,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s2s5s6;s3;s5;s9;s4;s6;s2s10;s8;s8;s11s14;s12s15;s10;s13;s1s18;s19s20;s1;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645870 0.000000 8.382963 3.634068 0.000000 7.503538 3.675740 1.434430 0.000000 6.107608 2.492918 2.331377 1.478531 0.000000 7.854881 2.528684 1.431812 2.375297 2.386374 0.000000 6.373549 1.339524 2.329867 2.382684 1.471648 1.481455 0.000000 9.793006 4.961715 1.420684 2.523366 3.707151 2.516939 3.704619 0.000000 4.884813 2.907718 3.706381 2.635261 1.388971 3.691893 2.461711 5.050840 0.000000 3.699098 2.508042 4.683873 3.879736 2.433034 4.247110 2.784776 6.095176 1.441619 0.000000 8.253735 5.038847 2.434688 1.399915 2.662197 3.673617 3.772480 2.899602 3.430126 4.835240 0.000000 8.884831 3.278707 2.438389 3.676580 3.772681 1.397825 2.658210 2.901693 5.037453 5.420096 4.862370 0.000000 4.252534 1.393625 4.607034 4.239431 2.799957 3.748012 2.322433 6.009429 2.491693 1.458772 5.456051 4.650070 0.000000 10.366733 6.048160 2.426832 2.863877 4.305337 3.779792 4.723236 1.437816 5.489906 6.733270 2.493458 4.332712 6.921452 0.000000 10.638572 5.365926 2.426887 3.784713 4.723707 2.854891 4.300160 1.438053 6.110985 6.964131 4.330684 2.493087 6.600237 2.580471 0.000000 9.678887 6.059791 2.769301 2.439069 3.891891 4.195122 4.729236 2.462964 4.826176 6.199180 1.437220 5.097820 6.676558 1.405566 3.829497 0.000000 10.228245 4.680211 2.772309 4.200084 4.730092 2.432945 3.887476 2.465341 6.087581 6.670350 5.097589 1.436859 6.027453 3.831273 1.406303 4.919722 0.000000 2.375915 3.782040 6.057822 5.129469 3.752882 5.670379 4.205432 7.455304 2.509497 1.423287 5.900870 6.828172 2.486641 7.991820 8.373129 7.317741 8.092367 0.000000 3.756391 2.421750 5.949919 5.662744 4.226338 4.946371 3.624350 7.327182 3.787726 2.480570 6.880156 5.624100 1.426568 8.307010 7.787656 8.101024 7.051922 2.836575 0.000000 1.401396 4.245696 7.103971 6.332875 4.888890 6.494943 5.016822 8.522652 3.788410 2.456501 7.216841 7.493140 2.852981 9.189437 9.304606 8.612840 8.847974 1.403803 2.449168 0.000000 2.501475 3.713717 7.060585 6.561366 5.083698 6.191745 4.785701 8.468941 4.295316 2.854223 7.645105 6.972086 2.463713 9.332107 9.046579 8.962604 8.388564 2.461564 1.398375 1.433350 0.000000 1.462718 6.506642 9.553634 8.783519 7.345604 8.880892 7.415954 10.973587 6.207178 4.912635 9.617763 9.785349 5.152976 11.643305 11.715761 11.030086 11.177854 3.717988 4.290311 2.457492 2.892609 0.000000 5.005462 4.003972 4.295045 2.992007 2.178462 4.564828 3.478231 5.514367 1.096360 2.198937 3.337282 5.948988 3.487655 5.682982 6.719328 4.773745 6.879218 2.752987 4.674122 4.150198 4.946159 6.423620 0.000000 7.918841 5.522608 3.448144 2.187187 3.032212 4.561455 4.372345 3.994780 3.355094 4.795177 1.095886 5.831971 5.679056 3.470722 5.426568 2.194987 6.165533 5.644915 7.067476 7.023962 7.649374 9.336370 2.914055 0.000000 8.795748 3.170782 3.443830 4.551284 4.355079 2.176345 3.010511 3.995868 5.472171 5.576384 5.821952 1.094393 4.556742 5.426993 3.476853 6.160075 2.204839 6.925912 5.286559 7.394549 6.678325 9.555349 6.474721 6.736277 0.000000 11.462094 7.066039 3.432305 3.960082 5.400221 4.700997 5.757084 2.202223 6.583054 7.829340 3.479196 5.037299 7.989596 1.096591 2.871109 2.171289 4.259255 9.086824 9.362968 10.285641 10.412430 12.739780 6.743594 4.360895 6.119600 0.000000 11.722177 6.457431 3.431545 4.705808 5.757454 3.951159 5.395041 2.201013 7.137498 8.039614 5.034282 3.479052 7.696854 2.868905 1.096621 4.256012 2.172083 9.442416 8.878716 10.394312 10.142599 12.809690 7.684396 6.115177 4.370493 2.726013 0.000000 10.351759 7.089372 3.865474 3.423852 4.818823 5.290608 5.770809 3.451024 5.594630 7.012931 2.184080 6.177479 7.618777 2.160416 4.731092 1.096174 5.914912 8.027403 9.045134 9.369376 9.829106 11.743214 5.360146 2.499849 7.246541 2.482212 4.987006 0.000000 11.065470 5.439507 3.868480 5.295562 5.771796 3.419216 4.815056 3.452842 7.107968 7.593202 6.177024 2.184472 6.822644 4.731977 2.161005 5.914336 1.096171 9.006420 7.722834 9.671315 9.095510 11.937698 7.936251 7.251395 2.517360 4.989266 2.483022 6.866481 0.000000 2.559198 4.690884 6.467753 5.355714 4.139915 6.301223 4.893822 7.811970 2.763623 2.192868 5.884183 7.551663 3.487350 8.163394 8.860387 7.321401 8.732999 1.095463 3.931777 2.157282 3.446990 4.019201 2.553202 5.430600 7.763800 9.242309 9.897060 7.904411 9.701843 0.000000 4.667887 2.607192 6.239346 6.192582 4.842320 5.056751 3.938866 7.544412 4.651402 3.462443 7.496099 5.467225 2.162815 8.655345 7.806002 8.616540 6.901303 3.930843 1.094450 3.451181 2.175090 4.964743 5.615549 7.808640 4.929375 9.669843 8.873142 9.615058 7.437412 5.026139 0.000000 2.781879 4.580467 8.053851 7.622439 6.148135 7.101397 5.746611 9.449123 5.389529 3.948504 8.729826 7.764578 3.449352 10.363682 9.946230 10.035274 9.197310 3.454026 2.159417 2.203004 1.094282 2.578967 6.026080 8.743654 7.353983 11.436477 11.037842 10.913851 9.830546 4.349830 2.502524 0.000000 2.134612 6.499734 9.676510 8.993772 7.542560 8.921550 7.487400 11.091148 6.488931 5.149761 9.895543 9.746856 5.206878 11.827994 11.760872 11.285128 11.153054 4.093484 4.217009 2.788105 2.881634 1.107896 6.798431 9.679562 9.448655 12.919313 12.854348 12.037962 11.866002 4.522508 4.760153 2.376361 0.000000 2.134610 6.499764 9.676560 8.993828 7.542611 8.921591 7.487441 11.091195 6.488984 5.149803 9.895600 9.746886 5.206903 11.828044 11.760911 11.285183 11.153086 4.093515 4.217010 2.788123 2.881623 1.107893 6.798487 9.679614 9.448677 12.919364 12.854387 12.038020 11.866027 4.522549 4.760148 2.376329 1.808753 0.000000 2.047045 7.508669 10.411973 9.550562 8.150094 9.823050 8.346585 11.825979 6.930490 5.731398 10.283506 10.782494 6.133751 12.413775 12.635078 11.712867 12.158040 4.422546 5.357642 3.330780 3.965482 1.100136 7.001844 9.904866 10.595973 13.509100 13.724079 12.360884 12.948000 4.481736 6.061460 3.673141 1.803768 1.803762 0.000000 C20H13NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,16,17,14,15,11,12,21,19,18,9,8,10,20,4,6,5,13,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s2s5s6;s3;s5;s9;s4;s6;s2s10;s8;s8;s11s14;s12s15;s10;s13;s1s18;s19s20;s1;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8428843 0.1390527 0.1194543 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= 12561 NPrTT= 65481 LenC2= 10583 LenP2D= 34378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.36D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 234 235 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -898.514635988268 -898.601519889615 -0.086883901346 -898.708264340580 -0.106744450965 -898.709480346226 -0.001216005646 -898.727856769973 -0.018376423747 -898.729953333555 -0.002096563582 -898.729984444770 -0.000031111215 -898.730003253479 -0.000018808708 -898.730027487352 -0.000024233874 -898.730027089528 0.000000397824 -898.730027818287 -0.000000728759 -898.730027913490 -0.000000095203 -898.730027947097 -0.000000033608 -898.730027947679 -0.000000000581 -898.730027947745 -0.000000000066 -898.730027947743 0.000000000002 -898.730027948 16 8.942352423995e+02 -5.182380701996e+03 1.843111039807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062833. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.94D+03 3.00D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 3.14D+02 2.49D+00. 105 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.37D+00 1.24D-01. 105 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 9.22D-04 2.52D-03. 91 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.74D-07 3.32D-05. 20 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.64D-11 5.50D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 6.38D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 533 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 485.620 3.795 248.353 -0.006 -0.002 88.638 994.102 0.903 600.317 -0.012 -0.005 137.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3076.800S 2017-07-22T20:18:38.000+02:00 -18.79763 -13.99630 -9.97126 -9.95582 -9.94120 -9.93770 -9.92554 -9.92165 -9.92143 -9.92007 -9.91967 -9.91811 -9.91594 -9.91555 -9.91542 -9.91481 -9.91384 -9.91362 -9.91324 -9.91010 -9.90668 -9.90632 -0.97410 -0.86728 -0.81370 -0.77470 -0.75577 -0.74825 -0.71980 -0.69007 -0.67979 -0.66600 -0.65791 -0.63394 -0.60137 -0.58280 -0.55825 -0.54881 -0.54229 -0.51830 -0.49088 -0.47988 -0.46629 -0.46043 -0.44883 -0.43609 -0.41837 -0.41755 -0.40657 -0.39546 -0.39196 -0.38325 -0.38300 -0.37155 -0.37114 -0.36760 -0.35459 -0.35390 -0.34765 -0.33470 -0.32552 -0.32142 -0.30314 -0.30106 -0.29648 -0.28922 -0.28429 -0.27307 -0.24913 -0.22872 -0.21825 -0.20424 -0.20170 -0.18414 -0.09647 -0.08567 -0.04475 -0.02542 -0.02197 0.01235 0.02630 0.03966 0.08382 0.08513 0.09254 0.09478 0.10218 0.10709 0.12172 0.12638 0.13550 0.13637 0.14133 0.14509 0.14796 0.15251 0.15972 0.16409 0.17883 0.18091 0.19195 0.19426 0.20179 0.20447 0.21276 0.22250 0.22660 0.22756 0.23433 0.24360 0.25382 0.25983 0.26387 0.27221 0.27626 0.27877 0.28903 0.29108 0.29275 0.29817 0.29901 0.30633 0.31653 0.31984 0.32086 0.32917 0.33555 0.34045 0.34409 0.34851 0.35033 0.35328 0.35964 0.36171 0.36825 0.37215 0.37737 0.38280 0.38914 0.39241 0.39555 0.39935 0.40107 0.40818 0.41930 0.42203 0.42715 0.43046 0.43241 0.44257 0.45231 0.45568 0.46760 0.46987 0.48114 0.48635 0.50312 0.51113 0.53573 0.54352 0.54529 0.55742 0.56315 0.58604 0.58961 0.59755 0.60986 0.61025 0.62782 0.63640 0.63874 0.66188 0.66979 0.68524 0.69212 0.70137 0.71536 0.72223 0.73875 0.74741 0.75365 0.78315 0.78393 0.81331 0.82922 0.84727 0.86330 0.89053 0.90773 0.93247 0.94057 0.94754 0.96087 0.97465 0.98693 0.98915 1.00420 1.01803 1.02787 1.03961 1.04590 1.06500 1.08673 1.09937 1.10225 1.12908 1.14217 1.15439 1.15713 1.17680 1.18268 1.19230 1.22683 1.24638 1.26352 1.26674 1.27308 1.35294 1.39317 1.42793 1.44677 1.46409 1.52537 1.79273 22.24186 22.40559 22.48550 22.50553 22.50826 22.54210 22.56926 22.58903 22.60456 22.62351 22.65468 22.66181 22.69597 22.72048 22.73205 22.74030 22.76837 22.77645 22.80268 22.82491 31.58117 41.55522 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 O N C 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 H H H -0.263905 0.066335 -0.317613 0.337414 0.284497 0.498583 -0.543669 0.525001 -0.488991 0.464763 -0.444747 -0.482336 -0.023886 -0.433393 -0.430509 -0.216030 -0.214294 -0.561524 -0.354415 0.321119 -0.354043 -0.536889 0.261184 0.248769 0.277726 0.239246 0.238470 0.222189 0.224088 0.258770 0.261681 0.245481 0.222150 0.222151 0.246626 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 C C C C C C C C C C C C C C C C C C C C -0.263905 0.066335 -0.317613 0.337414 0.284497 0.498583 -0.543669 0.525001 -0.227807 0.464763 -0.195979 -0.204610 -0.023886 -0.194147 -0.192039 0.006159 0.009794 -0.302754 -0.092733 0.321119 -0.108562 0.154039 0.00000 -4.17651450e-01 2.48366018e-01 2.41997326e-05 4.85619861e+02 3.79548738e+00 2.48353209e+02 -5.75622606e-03 -1.56749450e-03 8.86384342e+01 -0.0010 0.0003 0.0012 3.7997 8.4037 10.1658 41.6833 74.2206 85.5563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6753 74.2128 85.5532 112.8431 148.4706 175.3629 190.8453 206.7630 226.3173 244.4881 262.3302 300.3877 328.6998 382.3033 404.7561 431.5890 465.2231 465.2293 471.4055 484.1750 488.1462 541.1184 551.1205 584.1796 589.4809 606.7625 638.8416 647.3953 653.0226 676.3015 731.8029 745.4623 759.0006 775.0951 792.0323 794.3707 817.7588 840.3241 863.2364 879.7722 899.9614 922.4300 930.6340 937.5021 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