Gaussian 09 GINC-KIMIK2019 CBGUSER 000270666 EM64L-G09RevD.01 16-Mar-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 284.1821999999998 0 1 AuxInfo=1/0/N:22,21,18,19,15,17,16,13,12,14,9,7,10,8,11,20,6,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:34O1OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s1s8s10;s8;s7;s5s12;s9;s13s14;s10;s15;s17s18;s2s3s5;s2;s21;s12;s13;s15;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30653.inp" -scrdir="/scratch/" chk=000270666.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 000270666 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 1 2 2 3 4 5 5 5 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 17 17 18 18 19 21 21 21 22 22 22 11 20 21 20 6 6 14 20 8 9 13 11 12 10 15 11 17 14 23 16 24 16 18 25 26 19 27 19 28 29 22 30 31 32 33 34 1.2017 1.3599 1.484 1.2078 1.1834 1.3696 1.4624 1.4502 1.4301 1.4783 1.3828 1.5107 1.3767 1.43 1.3822 1.505 1.3795 1.4191 1.095 1.4098 1.0884 1.3971 1.4128 1.0871 1.0921 1.4129 1.0908 1.3909 1.0908 1.0895 1.5102 1.1036 1.1036 1.0974 1.0998 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 14 4 8 8 9 7 7 11 7 7 10 9 9 11 1 1 8 8 8 14 7 7 16 5 5 12 9 9 18 13 13 14 10 10 19 15 15 19 17 17 18 2 2 3 2 2 2 22 22 30 21 21 21 32 32 33 2 5 5 5 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 21 21 21 22 22 22 22 22 22 21 14 20 20 5 9 13 13 11 12 12 10 15 15 11 17 17 8 10 10 14 23 23 16 24 24 12 16 16 18 25 25 14 26 26 19 27 27 19 28 28 18 29 29 3 5 5 22 30 31 30 31 31 32 33 34 33 34 34 115.3037 125.1467 117.4272 117.4248 119.0587 108.4959 120.5146 130.9895 109.202 121.6221 129.1757 108.4192 131.0065 120.5743 109.4236 121.1179 129.4585 127.6141 127.926 104.4586 117.2793 121.4639 121.2465 118.5816 121.4607 119.9577 119.3988 118.9402 121.6507 118.1349 121.5492 120.3159 120.3513 119.1308 120.5157 118.1873 121.0279 120.7848 121.2324 118.8894 119.8782 120.7531 119.1494 120.0974 125.2463 109.919 124.8335 102.6891 107.6116 107.4861 113.9496 114.0304 110.3901 111.2182 111.6391 111.5215 107.9362 107.9034 106.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 14 20 6 6 20 20 6 6 14 14 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 17 17 9 9 11 11 8 8 23 23 7 7 24 24 5 5 12 12 9 9 25 25 10 10 27 27 15 15 28 28 2 2 2 30 30 30 31 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 21 21 21 6 6 14 14 14 14 20 20 20 20 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 3 5 22 30 31 4 4 12 16 12 16 2 3 2 3 11 12 11 12 10 15 10 15 16 24 16 24 1 10 1 10 14 23 14 23 11 17 11 17 18 25 18 25 1 8 1 8 19 27 19 27 5 16 5 16 14 26 14 26 13 26 13 26 19 28 19 28 18 29 18 29 17 29 17 29 32 33 34 32 33 34 32 33 34 -2.4611 177.9173 -179.1392 -58.6063 60.292 -2.1775 178.2515 -130.2058 48.6476 49.3652 -131.7814 -19.0979 161.2786 161.2973 -18.3263 -0.2035 179.9394 179.872 0.0149 0.0399 -179.9246 179.9537 -0.0108 0.0695 -179.9412 -179.8356 0.1536 -179.332 0.2786 0.511 -179.8784 0.0358 -178.8092 -179.7901 1.3648 0.1405 -179.9379 -179.8906 0.031 179.9325 -0.0787 -0.0284 179.9604 179.3547 -0.2542 -0.5583 179.8328 -0.0067 179.9881 179.8975 -0.1077 178.6449 -0.1764 -2.5074 178.6713 -0.2073 -179.674 179.8033 0.3366 -178.56 0.8993 0.2665 179.7257 0.0029 -179.9987 -179.986 0.0124 -0.0189 179.9857 179.9863 -0.0091 0.0212 -179.9835 -179.9772 0.0182 179.3385 -60.0362 58.8356 63.2751 -176.0996 -57.2278 -64.7097 55.9156 174.7874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10067 LenP2D= 32272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00599 0.00628 0.00812 0.00879 0.01204 0.01442 0.01599 0.01660 0.01684 0.01722 0.01802 0.02000 0.02008 0.02018 0.02064 0.02075 0.02110 0.02125 0.02130 0.02159 0.02176 0.02185 0.02207 0.02241 0.04481 0.05434 0.05510 0.05715 0.05869 0.06630 0.11160 0.13436 0.15146 0.15811 0.15993 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16050 0.21738 0.22001 0.22114 0.22571 0.22656 0.23500 0.24014 0.24503 0.24780 0.24867 0.24994 0.25000 0.25004 0.25034 0.25871 0.26993 0.29713 0.30834 0.31383 0.31691 0.33265 0.33292 0.33658 0.33749 0.33984 0.34045 0.34271 0.34334 0.34563 0.34719 0.34739 0.34880 0.34980 0.35155 0.36261 0.36423 0.38696 0.39310 0.40800 0.41084 0.42805 0.43199 0.44866 0.45858 0.47276 0.47395 0.47939 0.48836 0.49154 0.53104 0.77923 1.01487 1.05462 RFO step: Lambda=-4.09402913D-07. 1 2 3 0.00142078 0.00000131 0.00000000 0.00000103 0.00000029 0.00000029 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 2.38226 2.60250 2.84078 2.36591 2.37997 2.78559 2.72666 2.70521 2.69902 2.80963 2.65494 2.84892 2.64173 2.69866 2.65617 2.84378 2.65099 2.68462 2.06645 2.67778 2.06865 2.67815 2.68506 2.06994 2.06613 2.68148 2.06908 2.67672 2.07053 2.06940 2.87871 2.08734 2.08725 2.08846 2.08418 2.08418 2.00495 2.15111 2.02458 2.10525 1.98506 1.89267 2.09213 2.29838 1.90223 2.13003 2.25091 1.89287 2.29369 2.09663 1.90364 2.12321 2.25634 2.22252 2.22728 1.83337 2.05412 2.10828 2.12066 2.07362 2.12074 2.08882 2.09702 2.07453 2.11083 2.06689 2.11997 2.09632 2.10556 2.09206 2.08549 2.06356 2.09938 2.12024 2.11526 2.08454 2.08338 2.10082 2.09468 2.08768 2.19124 1.94966 2.14225 1.85343 1.88541 1.88756 1.96938 1.97051 1.89384 1.91196 1.93640 1.93709 1.89262 1.89246 1.89219 -0.00388 -3.13681 3.11075 -1.05536 0.99118 -0.05573 -3.12578 -2.12492 0.97385 0.94194 -2.24248 -0.04988 3.10010 -3.12195 0.02803 -0.00176 -3.13793 -3.14070 0.00632 0.00013 3.14124 3.13863 -0.00344 0.00163 3.13990 -3.13659 0.00168 -3.13556 0.00263 0.00012 3.13831 -0.01379 -3.13887 3.13439 0.00931 0.00156 -3.14075 -3.13962 0.00126 3.14065 -0.00129 -0.00147 3.13977 3.13563 -0.00255 -0.00517 3.13983 -0.00016 3.14142 3.14055 -0.00105 3.11158 0.01372 -0.04664 3.13868 -0.00156 3.12570 -3.13989 -0.01263 -3.10471 0.05116 -0.00629 -3.13360 0.00066 -3.14131 -3.14059 0.00063 -0.00066 3.14121 3.14094 -0.00037 0.00042 -3.14145 -3.14080 0.00052 3.13872 -1.05547 1.04949 1.07643 -3.11776 -1.01280 -1.07893 1.01006 3.11502 0.00019 0.00005 0.00001 0.00000 0.00030 -0.00002 -0.00008 0.00021 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00003 0.00005 0.00002 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00009 0.00001 -0.00004 0.00002 0.00015 0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00007 -0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00023 0.00007 0.00002 0.00018 0.00032 0.00018 -0.00016 0.00017 -0.00008 -0.00002 0.00009 -0.00004 0.00008 -0.00008 0.00008 -0.00001 0.00006 -0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00003 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-0.00001 0.00003 -0.00010 -0.00005 -0.00034 0.00009 -0.00004 0.00039 0.00002 0.00012 -0.00010 0.00000 0.00031 0.00021 -0.00011 -0.00021 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00013 -0.00024 -0.00004 -0.00011 -0.00022 -0.00002 0.00007 -0.00004 0.00016 0.00007 0.00010 0.00007 -0.00014 0.00007 -0.00027 -0.00011 0.00049 -0.00002 -0.00003 0.00003 0.00012 -0.00001 -0.00003 0.00006 0.00011 0.00002 0.00009 -0.00001 0.00006 0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00013 0.00007 0.00000 0.00001 -0.00001 -0.00003 -0.00022 0.00027 -0.00007 -0.00019 0.00028 0.00001 -0.00014 0.00013 0.00001 0.00014 -0.00015 0.00003 0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00003 0.00003 -0.00006 -0.00001 0.00004 -0.00004 0.00006 0.00007 -0.00013 0.00006 0.00005 -0.00011 0.00002 0.00000 -0.00003 0.00004 -0.00019 0.00015 -0.00001 0.00007 -0.00006 0.00000 -0.00004 0.00004 -0.00002 -0.00003 0.00005 0.00003 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0.00010 -0.00012 -0.00014 0.00000 -0.00002 0.00002 0.00007 -0.00012 -0.00007 0.00020 0.00053 0.00016 0.00048 0.00016 0.00001 0.00006 -0.00009 -0.00015 0.00000 -0.00046 -0.00031 -0.00002 0.00001 -0.00007 -0.00005 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00004 -0.00003 -0.00006 -0.00062 -0.00073 -0.00039 -0.00076 -0.00086 -0.00052 -0.00045 -0.00055 -0.00021 2.38256 2.60267 2.84087 2.36595 2.38036 2.78550 2.72639 2.70587 2.69891 2.80959 2.65505 2.84900 2.64179 2.69855 2.65631 2.84387 2.65107 2.68470 2.06640 2.67782 2.06869 2.67824 2.68505 2.06997 2.06613 2.68150 2.06908 2.67683 2.07054 2.06942 2.87873 2.08744 2.08727 2.08849 2.08416 2.08415 2.00456 2.15141 2.02430 2.10528 1.98548 1.89269 2.09193 2.29856 1.90223 2.13024 2.25070 1.89291 2.29372 2.09656 1.90363 2.12331 2.25625 2.22257 2.22729 1.83331 2.05407 2.10833 2.12066 2.07372 2.12085 2.08861 2.09721 2.07441 2.11074 2.06692 2.12000 2.09627 2.10558 2.09185 2.08567 2.06353 2.09946 2.12019 2.11527 2.08449 2.08343 2.10079 2.09466 2.08774 2.19126 1.94969 2.14221 1.85364 1.88547 1.88760 1.96926 1.97050 1.89368 1.91153 1.93652 1.93700 1.89271 1.89255 1.89244 -0.00410 -3.13699 3.11071 -1.05539 0.99101 -0.05722 -3.12804 -2.12700 0.97146 0.94066 -2.24407 -0.04981 3.10020 -3.12264 0.02737 -0.00184 -3.13778 -3.14089 0.00635 0.00012 3.14126 3.13876 -0.00328 0.00168 3.14005 -3.13669 0.00168 -3.13544 0.00276 -0.00001 3.13820 -0.01411 -3.13915 3.13435 0.00931 0.00166 -3.14077 -3.13955 0.00121 3.14065 -0.00123 -0.00143 3.13988 3.13550 -0.00269 -0.00517 3.13982 -0.00014 3.14149 3.14043 -0.00112 3.11179 0.01424 -0.04648 3.13916 -0.00140 3.12571 -3.13982 -0.01272 -3.10486 0.05117 -0.00675 -3.13391 0.00065 -3.14130 -3.14067 0.00057 -0.00066 3.14124 3.14090 -0.00039 0.00041 -3.14148 -3.14083 0.00046 3.13809 -1.05620 1.04910 1.07566 -3.11863 -1.01333 -1.07938 1.00951 3.11481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000037 0.007089 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.874348e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 17 17 18 18 19 21 21 21 22 22 22 11 20 21 20 6 6 14 20 8 9 13 11 12 10 15 11 17 14 23 16 24 16 18 25 26 19 27 19 28 29 22 30 31 32 33 34 1.2606 1.3772 1.5033 1.252 1.2594 1.4741 1.4429 1.4315 1.4283 1.4868 1.4049 1.5076 1.3979 1.4281 1.4056 1.5049 1.4028 1.4206 1.0935 1.417 1.0947 1.4172 1.4209 1.0954 1.0934 1.419 1.0949 1.4165 1.0957 1.0951 1.5233 1.1046 1.1045 1.1052 1.1029 1.1029 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 20 6 6 14 4 8 8 9 7 7 11 7 7 10 9 9 11 1 1 8 8 8 14 7 7 16 5 5 12 9 9 18 13 13 14 10 10 19 15 15 19 17 17 18 2 2 3 2 2 2 22 22 30 21 21 21 32 32 33 2 5 5 5 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 21 21 21 22 22 22 22 22 22 21 14 20 20 5 9 13 13 11 12 12 10 15 15 11 17 17 8 10 10 14 23 23 16 24 24 12 16 16 18 25 25 14 26 26 19 27 27 19 28 28 18 29 29 3 5 5 22 30 31 30 31 31 32 33 34 33 34 34 114.875 123.2497 116.0001 120.6221 113.7356 108.442 119.8703 131.6875 108.9895 122.0418 128.9679 108.4534 131.4186 120.128 109.0704 121.651 129.2785 127.3413 127.614 105.0444 117.6923 120.7958 121.5049 118.8096 121.5096 119.6805 120.1502 118.8616 120.9418 118.424 121.4655 120.1106 120.6394 119.866 119.4895 118.2333 120.2857 121.481 121.1954 119.4356 119.369 120.3681 120.0166 119.6153 125.5488 111.7074 122.7418 106.1939 108.0262 108.1491 112.8371 112.9017 108.5091 109.5475 110.9474 110.9869 108.4394 108.4301 108.4144 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 20 20 20 14 20 6 6 20 20 6 6 14 14 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 17 17 9 9 11 11 8 8 23 23 7 7 24 24 5 5 12 12 9 9 25 25 10 10 27 27 15 15 28 28 2 2 2 30 30 30 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 20 20 21 21 21 6 6 14 14 14 14 20 20 20 20 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 3 5 22 30 31 4 4 12 16 12 16 2 3 2 3 11 12 11 12 10 15 10 15 16 24 16 24 1 10 1 10 14 23 14 23 11 17 11 17 18 25 18 25 1 8 1 8 19 27 19 27 5 16 5 16 14 26 14 26 13 26 13 26 19 28 19 28 18 29 18 29 17 29 17 29 32 33 34 32 33 34 32 33 -0.2225 -179.7257 178.2327 -60.4675 56.7903 -3.1932 -179.0938 -121.7491 55.7974 53.9689 -128.4845 -2.858 177.6226 -178.8743 1.6062 -0.1009 -179.7904 -179.9487 0.3619 0.0073 179.9799 179.8305 -0.1969 0.0934 179.9029 -179.7132 0.0963 -179.6544 0.1507 0.007 179.8121 -0.7902 -179.8443 179.5875 0.5334 0.0894 -179.9518 -179.8868 0.0719 179.9457 -0.0741 -0.0844 179.8958 179.6582 -0.1462 -0.2964 179.8993 -0.0093 179.99 179.9403 -0.0604 178.2807 0.7859 -2.6723 179.8329 -0.0892 179.0892 -179.9022 -0.7238 -177.887 2.9315 -0.3606 -179.5421 0.0379 -179.9837 -179.9426 0.0359 -0.0379 179.9779 179.9628 -0.0214 0.024 -179.9918 -179.9545 0.0298 179.8352 -60.4741 60.1313 61.6747 -178.6346 -58.0293 -61.8184 57.8723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:22,21,18,19,15,17,16,13,12,14,9,7,10,8,11,20,6,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:34O1OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s1s8s10;s8;s7;s5s12;s9;s13s14;s10;s15;s17s18;s2s3s5;s2;s21;s12;s13;s15;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.065280 0.000000 5.041366 2.281162 0.000000 6.922219 3.747091 4.532228 0.000000 5.544456 2.301308 2.358494 2.202437 0.000000 6.663173 2.578491 3.524351 1.183435 1.369577 0.000000 3.559400 6.326986 5.019411 4.978750 4.239277 5.133006 0.000000 2.437620 5.662646 4.056052 4.899779 3.728147 4.797176 1.430130 0.000000 3.559105 7.744318 6.258777 6.384914 5.694310 6.591975 1.478285 2.360501 0.000000 2.435608 8.013918 6.244086 7.054718 6.099363 7.112840 2.359234 2.383797 1.429970 0.000000 1.201655 6.858015 4.982200 6.309247 5.091133 6.182753 2.397609 1.510667 2.396086 1.505007 0.000000 3.115900 4.343452 2.838995 3.973169 2.487961 3.641117 2.450552 1.376706 3.673673 3.737594 2.608637 0.000000 4.815774 5.878223 5.038238 4.142277 3.763886 4.441186 1.382799 2.442472 2.603668 3.716392 3.710208 2.854146 0.000000 4.505867 3.627144 2.853212 2.791219 1.462389 2.514020 2.777306 2.387486 4.233643 4.707535 3.847762 1.419117 2.435132 0.000000 4.814545 8.886213 7.517153 7.262425 6.808265 7.603807 2.603268 3.716957 1.382162 2.442509 3.707297 4.982338 3.292190 5.354041 0.000000 5.193515 4.565214 4.079537 2.913510 2.463277 3.083220 2.401027 2.783423 3.834406 4.707163 4.275431 2.458962 1.409793 1.397091 4.678819 0.000000 3.122514 9.342812 7.485888 8.400326 7.467639 8.480539 3.672436 3.741902 2.446789 1.379504 2.609015 5.070301 4.980627 6.085265 2.845957 6.055954 0.000000 5.182684 10.117307 8.587076 8.592723 8.071378 8.913248 3.832357 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72.4246 -20.6971 19.4171 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,18,19,15,17,16,13,12,14,9,7,10,8,11,20,6,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:34O1OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s1s8s10;s8;s7;s5s12;s9;s13s14;s10;s15;s17s18;s2s3s5;s2;s21;s12;s13;s15;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.074909 0.000000 5.333208 2.338591 0.000000 6.799463 3.846289 4.639266 0.000000 5.570676 2.324716 2.357003 2.292066 0.000000 6.688997 2.588315 3.638894 1.259424 1.474071 0.000000 3.609246 6.447078 5.066353 4.889685 4.258413 5.186824 0.000000 2.483463 5.731595 4.207762 4.787409 3.740109 4.831385 1.428261 0.000000 3.609272 7.870716 6.332255 6.281259 5.720544 6.644779 1.486793 2.365167 0.000000 2.483861 8.101055 6.395972 6.921968 6.119567 7.146919 2.365182 2.390647 1.428069 0.000000 1.260640 6.900978 5.193613 6.165404 5.098190 6.198670 2.390404 1.507584 2.389209 1.504865 0.000000 3.152521 4.365014 3.016891 3.877815 2.481788 3.662185 2.472395 1.397942 3.702317 3.763794 2.622560 0.000000 4.878599 6.013656 4.982068 4.089404 3.768888 4.497825 1.404931 2.452038 2.638717 3.746145 3.721094 2.869833 0.000000 4.548690 3.676426 2.850073 2.773429 1.442887 2.566541 2.816341 2.412121 4.279479 4.744695 3.865569 1.420642 2.462388 0.000000 4.881660 9.062255 7.574581 7.192895 6.862456 7.687690 2.636526 3.745834 1.405583 2.455622 3.721679 5.036295 3.351043 5.428129 0.000000 5.248833 4.688272 3.988712 2.918772 2.462625 3.155209 2.429100 2.799123 3.872613 4.739313 4.289259 2.469235 1.417020 1.417214 4.743265 0.000000 3.163619 9.445360 7.666453 8.278905 7.508698 8.531364 3.704844 3.770047 2.471812 1.402845 2.627854 5.115190 5.038826 6.144565 2.869794 6.114594 0.000000 5.249053 10.288270 8.677650 8.511047 8.129394 8.994550 3.871471 4.738523 2.428127 2.798741 4.286358 6.110554 4.745963 6.687083 1.420872 6.116893 2.460100 0.000000 4.558839 10.461984 8.722474 8.989869 8.411738 9.367429 4.287345 4.753960 2.823692 2.421742 3.872222 6.148421 5.437601 6.991648 2.471866 6.695677 1.418976 1.416458 0.000000 5.851876 1.377185 1.251985 3.571496 1.431535 2.464198 5.165044 4.427059 6.560917 6.776305 5.605313 3.094042 4.845403 2.497094 7.770990 3.621980 8.118805 8.970529 9.126416 0.000000 7.771275 1.503278 2.759103 5.347865 3.701785 4.088902 7.567863 6.742237 8.929883 9.032723 7.761886 5.400247 7.243224 4.922186 10.155992 5.979634 10.320361 11.323748 11.401811 2.428616 0.000000 9.144350 2.420280 4.244462 5.904621 4.736010 4.687103 8.846097 8.070643 10.251667 10.406674 9.135684 6.696759 8.407126 6.094631 11.454816 7.065318 11.715056 12.663926 12.785788 3.693528 1.523349 0.000000 2.987323 4.116907 2.733100 4.338245 2.735503 3.903404 3.463629 2.171480 4.533487 4.298091 2.915226 1.093517 3.963299 2.199461 5.917182 3.466390 5.539546 6.871342 6.719698 2.942832 4.969640 6.281094 0.000000 5.791253 6.847002 5.923339 4.645723 4.638954 5.199804 2.186267 3.456027 2.971156 4.295535 4.576137 3.964401 1.094683 3.449671 3.208857 2.177718 5.441935 4.624373 5.564921 5.746241 8.095103 9.201003 5.057896 0.000000 5.792501 9.169328 7.838281 7.063914 6.937571 7.647284 2.966449 4.292470 2.186966 3.459031 4.575510 5.437872 3.206080 5.552633 1.095367 4.617213 3.965061 2.186385 3.460354 7.930411 10.322447 11.560812 6.418562 2.712226 0.000000 6.335177 4.668537 4.391270 2.671291 2.670782 2.984706 3.422033 3.892289 4.797220 5.772625 5.381499 3.453046 2.178619 2.174731 5.495657 1.093351 7.126811 6.905620 7.610545 3.832034 5.996453 6.923629 4.363454 2.503556 5.182962 0.000000 2.994754 9.794782 7.961880 8.890827 8.001164 9.059456 4.533979 4.301051 3.461829 2.171646 2.916004 5.535088 5.917616 6.713047 3.964601 6.873460 1.094913 3.460466 2.198867 8.490539 10.572549 11.978210 5.760215 6.421289 5.059912 7.924994 0.000000 6.338348 11.225637 9.650879 9.298719 9.038666 9.849021 4.795500 5.772490 3.421423 3.894356 5.380803 7.123724 5.497016 7.601673 2.179349 6.903807 3.447301 1.095676 2.174658 9.919319 12.284290 13.609210 7.924111 5.187966 2.508858 7.598175 4.361618 0.000000 5.313259 11.502583 9.719439 10.059186 9.480619 10.441204 5.381049 5.792859 3.918633 3.419018 4.794157 7.178767 6.527064 8.067839 3.457333 7.790753 2.183432 2.176837 1.095082 10.164378 12.408364 13.805968 7.689424 6.616514 4.354643 8.702013 2.538614 2.494974 0.000000 7.282186 2.123112 2.723968 5.793752 4.015460 4.563452 7.594031 6.599604 8.875536 8.803050 7.443731 5.277063 7.471341 5.090504 10.170286 6.304638 10.025895 11.251995 11.192846 2.692251 1.104574 2.201542 4.646114 8.408127 10.451616 6.499382 10.168361 12.256659 12.158411 0.000000 7.935381 2.124670 2.673041 5.817796 3.997875 4.589099 7.573913 6.837347 8.906346 9.058666 7.863724 5.584250 7.215393 5.071739 10.079319 6.005128 10.332199 11.244696 11.362247 2.667338 1.104525 2.202298 5.256390 8.012999 10.213152 5.988596 10.616940 12.175465 12.363753 1.792950 0.000000 9.796071 3.394522 4.888541 6.998315 5.716504 5.771026 9.715388 8.886502 11.087351 11.174226 9.872100 7.530134 9.334136 7.022757 12.308375 8.022772 12.447610 13.483925 13.551713 4.554901 2.160689 1.105165 7.039863 10.141218 12.447844 7.910078 12.655692 14.441644 14.550455 2.550634 2.552470 0.000000 9.695958 2.672168 4.650006 5.758753 4.830814 4.606354 8.990650 8.372096 10.436642 10.736038 9.554481 7.023673 8.386752 6.218409 11.561796 7.004194 12.083246 12.831603 13.071403 3.964563 2.176761 1.102900 6.766973 9.080135 11.563454 6.694563 12.435439 13.728084 14.118508 3.114327 2.547963 1.791325 0.000000 9.169325 2.669865 4.678976 5.732274 4.843764 4.578767 9.006133 8.178234 10.409042 10.520516 9.211549 6.781258 8.605887 6.232189 11.639569 7.260443 11.821824 12.836612 12.923504 3.980340 2.177259 1.102901 6.304621 9.428268 11.772612 7.152446 12.054544 13.798571 13.938231 2.548579 3.115164 1.791222 1.789207 0.000000 0.7490162 0.1237140 0.1121738 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10017 LenP2D= 32009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.17D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1025.49959529647 -1024.65058720144 0.849008095031 -1023.87422030081 0.776366900627 -1025.65881775679 -1.784597455980 -1025.86684339904 -0.208025642248 -1025.88238229118 -0.015538892142 -1025.92710215064 -0.044719859457 -1025.93046569053 -0.003363539894 -1025.93095340992 -0.000487719391 -1025.93106104885 -0.000107638927 -1025.93107370859 -0.000012659737 -1025.93107642979 -0.000002721204 -1025.93120110251 -0.000124672715 -1025.93120105042 0.000000052087 -1025.93120128444 -0.000000234024 -1025.93120133191 -0.000000047468 -1025.93120135778 -0.000000025871 -1025.93120136013 -0.000000002344 -1025.93120136023 -0.000000000103 -1025.93120136029 -0.000000000057 -1025.93120136029 0.000000000000 -1025.93120136 21 1.022490744726e+03 -5.684937950232e+03 1.991814582571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62059533e-01 5.26064189e-01 1.14279675e+00 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 8 8 8 8 7 7 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 -0.010105256 -0.080680086 -0.034036932 -0.002441923 0.010239263 -0.002169941 0.029379940 -0.051692553 0.015263661 0.068087907 0.102082973 -0.037748229 0.039790946 -0.032147745 0.026883240 -0.100179709 -0.075087459 0.016411953 0.008203930 -0.013317168 -0.004445915 0.014090211 0.004802008 0.004569295 -0.011799731 -0.011680390 -0.006049725 -0.012002815 0.008922498 0.001955218 0.008333676 0.075409255 0.031874978 -0.013256171 -0.004197876 -0.005781241 -0.003339879 0.009037822 0.003303978 -0.013049787 -0.009700222 -0.006206576 0.006256699 0.007817539 0.003894041 -0.001441499 0.013481123 0.003294893 0.010950000 -0.008615014 -0.002076198 0.003021804 0.014526275 0.006182424 0.008607151 -0.013215347 -0.004134360 -0.022471907 0.052742473 -0.018645386 -0.000229000 0.002752098 -0.000992161 -0.011230808 0.000624785 0.000760683 0.001671638 0.002037523 -0.000284757 0.001220543 0.003783783 0.001622507 -0.000599492 0.005230373 0.001953666 -0.001160730 -0.000486745 0.000586149 -0.000046472 -0.002818264 -0.001143852 0.003081192 0.001399291 0.000945655 0.004047249 -0.000511531 0.000318036 -0.001596992 -0.002650102 0.002075733 -0.001887366 -0.003370363 -0.000008218 -0.002966668 -0.004028721 0.001604272 0.001815677 0.000670004 0.003140903 0.001247642 -0.001359502 -0.002917793 0.102082973 0.024425284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1025.95770627280 -1025.95784244992 -0.000136177114 -1025.95782417045 0.000018279470 -1025.95784442176 -0.000020251312 -1025.95791047218 -0.000066050426 -1025.95790719937 0.000003272819 -1025.95791087281 -0.000003673447 -1025.95791093459 -0.000000061775 -1025.95791099191 -0.000000057323 -1025.95791100106 -0.000000009145 -1025.95791100151 -0.000000000453 -1025.95791100151 -0.000000000005 -1025.95791100152 -0.000000000005 -1025.95791100 13 1.021247816502e+03 -5.643886055440e+03 1.972159907631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824567 -18.823260 -18.778134 -18.769481 -14.146258 -14.093499 -10.075506 -9.999992 -9.975539 -9.970654 -9.942796 -9.939862 -9.939231 -9.937599 -9.934391 -9.932195 -9.930870 -9.930630 -9.929546 -9.927675 -9.927360 -9.903210 -1.085322 -1.037106 -0.960279 -0.955832 -0.896922 -0.829972 -0.793923 -0.749831 -0.719851 -0.712924 -0.699537 -0.683736 -0.649905 -0.625669 -0.614942 -0.580042 -0.557704 -0.551233 -0.536356 -0.511713 -0.499892 -0.479472 -0.474105 -0.463891 -0.446974 -0.435621 -0.426427 -0.421430 -0.416662 -0.410623 -0.409191 -0.397262 -0.396890 -0.391370 -0.378751 -0.374941 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0.75451 0.60224 0.93150 0.92033 0.76267 0.13431 0.21865 0.20448 1.17435 0.81402 0.74873 0.56795 0.91407 0.91788 0.79205 0.09363 0.14885 0.22661 1.17433 0.81411 0.75781 0.33025 0.79057 0.94124 0.85262 -0.13080 -0.16536 0.13281 1.17436 0.81403 0.75056 0.55897 0.91258 0.91979 0.78563 0.04598 0.20283 0.22837 1.17441 0.81400 0.75825 0.54958 0.92945 0.90752 0.76378 0.12321 0.13718 0.21122 1.17439 0.81398 0.75495 0.58059 0.91742 0.92862 0.76188 0.06226 0.20775 0.21127 1.17445 0.81411 0.75957 0.52623 0.92797 0.89847 0.76416 0.07928 0.05865 0.21366 1.17442 0.81415 0.75627 0.52977 0.93856 0.88826 0.77402 0.13507 0.01675 0.20262 1.17449 0.81428 0.80298 0.13862 0.82468 0.84224 0.80627 0.07533 0.09978 0.13704 1.17446 0.81419 0.75266 0.60546 0.81972 0.80886 0.93965 0.03339 0.10703 0.16790 1.17421 0.81436 0.72630 0.68431 0.86160 0.92834 0.93372 0.12028 0.20441 0.21911 0.50852 0.19056 0.51458 0.23352 0.51520 0.23644 0.51279 0.22747 0.51208 0.20657 0.51494 0.25155 0.51466 0.24705 0.51294 0.25204 0.51266 0.25208 0.50659 0.27937 0.50814 0.25696 0.50802 0.25521 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 O O O O N N 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 -0.147251 -0.245498 -0.231339 -0.188644 -0.346935 0.118333 0.289717 0.218791 0.283540 0.226591 -0.307797 -0.516902 -0.398138 0.502403 -0.393100 -0.368612 -0.413122 -0.216546 -0.229870 0.284294 -0.223335 -0.666655 0.300918 0.251904 0.248357 0.259745 0.281356 0.233509 0.238297 0.235028 0.235252 0.214049 0.234901 0.236764 0.00000 2.38812044e-01 6.82719347e-01 9.44227700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6070 1.7353 2.4000 3.0232 -85.4548 -130.4326 -130.9419 16.5570 -1.5809 7.4502 30.1550 -14.8229 -15.3321 16.5570 -1.5809 7.4502 17.3412 37.1840 17.5317 14.5060 -59.7495 49.7166 -3.3413 4.2814 35.1270 -7.1494 -8299.8439 -1513.7415 -440.0076 293.8385 -117.2411 23.0202 12.5650 -7.5063 -21.6083 -1857.3811 -1858.1424 -345.6740 81.0172 6.4045 2.6587 0 -1025.957911 9.273E-9 6.393E-5 22.4194895,-11.0204479,-11.3990416,12.3096947,-1.1753278,5.5390332 C01 [X(C16H12N2O4)] 0.238812 0.6827193 0.9442277 @ -0.000024518 -0.000174512 -0.000082523 -0.000052948 0.000045848 -0.000036719 -0.000015754 -0.000005000 0.000002616 0.000116253 0.000263520 -0.000102835 0.000167556 0.000164021 -0.000076488 -0.000076083 -0.000251875 0.000117578 0.000073135 -0.000047902 -0.000015703 0.000004954 0.000092046 0.000050730 -0.000062702 -0.000058823 -0.000035633 0.000005542 0.000069169 0.000031039 0.000008006 0.000133351 0.000068681 0.000026074 -0.000059759 -0.000028604 -0.000025670 -0.000009977 0.000004483 -0.000117223 -0.000051873 0.000005205 0.000042446 0.000013504 0.000005689 -0.000023410 0.000018791 -0.000031356 0.000000734 -0.000030638 -0.000010197 -0.000012478 0.000028613 0.000009078 0.000012975 -0.000024045 -0.000005484 -0.000080171 -0.000152798 0.000111435 0.000008592 0.000000023 0.000003207 -0.000025754 0.000052425 -0.000022761 0.000008913 0.000018741 -0.000003121 -0.000013164 0.000016501 0.000004870 0.000003181 0.000003236 0.000005391 0.000014642 0.000015554 0.000000342 0.000006706 0.000002407 0.000000791 -0.000001096 0.000004862 0.000002925 0.000001380 -0.000005226 -0.000003212 -0.000005028 -0.000027665 0.000004088 0.000004634 -0.000004274 0.000003572 0.000020072 -0.000021370 0.000009424 -0.000002450 -0.000009171 0.000009621 0.000012653 -0.000007705 0.000003872 284.1821999999998 AuxInfo=1/0/N:22,21,18,19,15,17,16,13,12,14,9,7,10,8,11,20,6,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:34O1OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s1s8s10;s8;s7;s5s12;s9;s13s14;s10;s15;s17s18;s2s3s5;s2;s21;s12;s13;s15;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000270666 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,21,18,19,15,17,16,13,12,14,9,7,10,8,11,20,6,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:34O1OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s1s8s10;s8;s7;s5s12;s9;s13s14;s10;s15;s17s18;s2s3s5;s2;s21;s12;s13;s15;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4370.inp" -scrdir="/scratch/" chk=000270666-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270666 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000261 0.000063 0.070672 0.018016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.517542e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.5204574266 244 576 244 77 77 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 34 34 34 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,18,19,15,17,16,13,12,14,9,7,10,8,11,20,6,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:34O1OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s1s8s10;s8;s7;s5s12;s9;s13s14;s10;s15;s17s18;s2s3s5;s2;s21;s12;s13;s15;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.074908 0.000000 5.333208 2.338591 0.000000 6.799462 3.846289 4.639266 0.000000 5.570675 2.324715 2.357002 2.292066 0.000000 6.688997 2.588314 3.638894 1.259424 1.474071 0.000000 3.609246 6.447078 5.066353 4.889685 4.258414 5.186824 0.000000 2.483463 5.731594 4.207761 4.787408 3.740108 4.831385 1.428260 0.000000 3.609272 7.870716 6.332254 6.281259 5.720544 6.644779 1.486793 2.365168 0.000000 2.483862 8.101055 6.395972 6.921968 6.119567 7.146919 2.365182 2.390648 1.428068 0.000000 1.260640 6.900978 5.193613 6.165404 5.098190 6.198670 2.390404 1.507584 2.389209 1.504865 0.000000 3.152520 4.365014 3.016891 3.877814 2.481788 3.662185 2.472395 1.397941 3.702317 3.763794 2.622559 0.000000 4.878599 6.013655 4.982068 4.089403 3.768888 4.497825 1.404932 2.452038 2.638717 3.746145 3.721094 2.869833 0.000000 4.548690 3.676425 2.850071 2.773429 1.442886 2.566541 2.816342 2.412120 4.279479 4.744695 3.865569 1.420642 2.462388 0.000000 4.881660 9.062255 7.574580 7.192895 6.862456 7.687689 2.636526 3.745834 1.405583 2.455621 3.721679 5.036294 3.351043 5.428130 0.000000 5.248833 4.688272 3.988712 2.918772 2.462625 3.155209 2.429100 2.799123 3.872613 4.739313 4.289259 2.469235 1.417020 1.417214 4.743265 0.000000 3.163620 9.445360 7.666453 8.278905 7.508698 8.531364 3.704844 3.770048 2.471812 1.402846 2.627855 5.115190 5.038826 6.144566 2.869794 6.114594 0.000000 5.249053 10.288269 8.677649 8.511046 8.129394 8.994549 3.871471 4.738523 2.428126 2.798741 4.286358 6.110553 4.745963 6.687083 1.420872 6.116893 2.460100 0.000000 4.558839 10.461984 8.722474 8.989869 8.411739 9.367430 4.287345 4.753961 2.823692 2.421742 3.872222 6.148421 5.437601 6.991649 2.471867 6.695677 1.418976 1.416458 0.000000 5.851876 1.377184 1.251985 3.571496 1.431534 2.464198 5.165044 4.427059 6.560918 6.776305 5.605313 3.094042 4.845403 2.497093 7.770989 3.621980 8.118806 8.970528 9.126416 0.000000 7.771275 1.503278 2.759104 5.347865 3.701784 4.088902 7.567863 6.742237 8.929883 9.032723 7.761886 5.400247 7.243225 4.922185 10.155992 5.979634 10.320362 11.323747 11.401811 2.428616 0.000000 9.144350 2.420281 4.244462 5.904621 4.736010 4.687104 8.846097 8.070643 10.251667 10.406674 9.135684 6.696759 8.407126 6.094631 11.454816 7.065318 11.715057 12.663926 12.785788 3.693528 1.523349 0.000000 2.987323 4.116907 2.733099 4.338245 2.735503 3.903404 3.463629 2.171479 4.533487 4.298092 2.915225 1.093517 3.963299 2.199461 5.917181 3.466391 5.539547 6.871341 6.719698 2.942833 4.969640 6.281094 0.000000 5.791253 6.847001 5.923338 4.645722 4.638954 5.199803 2.186267 3.456027 2.971157 4.295535 4.576138 3.964401 1.094683 3.449671 3.208857 2.177718 5.441936 4.624373 5.564922 5.746241 8.095102 9.201003 5.057896 0.000000 5.792501 9.169328 7.838281 7.063914 6.937571 7.647284 2.966449 4.292470 2.186966 3.459030 4.575510 5.437872 3.206081 5.552634 1.095367 4.617213 3.965061 2.186385 3.460354 7.930411 10.322447 11.560812 6.418562 2.712227 0.000000 6.335176 4.668537 4.391270 2.671291 2.670782 2.984706 3.422033 3.892288 4.797220 5.772624 5.381499 3.453046 2.178619 2.174731 5.495657 1.093351 7.126811 6.905620 7.610546 3.832034 5.996453 6.923629 4.363454 2.503556 5.182962 0.000000 2.994754 9.794782 7.961880 8.890827 8.001164 9.059455 4.533978 4.301052 3.461828 2.171646 2.916004 5.535088 5.917616 6.713048 3.964601 6.873460 1.094912 3.460465 2.198866 8.490539 10.572549 11.978210 5.760214 6.421289 5.059912 7.924994 0.000000 6.338348 11.225637 9.650878 9.298719 9.038666 9.849021 4.795500 5.772490 3.421423 3.894356 5.380804 7.123724 5.497016 7.601674 2.179349 6.903807 3.447301 1.095677 2.174659 9.919319 12.284290 13.609210 7.924111 5.187966 2.508858 7.598175 4.361618 0.000000 5.313259 11.502583 9.719438 10.059186 9.480619 10.441203 5.381048 5.792859 3.918632 3.419017 4.794156 7.178767 6.527064 8.067839 3.457332 7.790752 2.183431 2.176837 1.095081 10.164378 12.408364 13.805967 7.689424 6.616514 4.354642 8.702013 2.538614 2.494975 0.000000 7.282186 2.123113 2.723969 5.793752 4.015460 4.563453 7.594032 6.599604 8.875536 8.803051 7.443731 5.277063 7.471342 5.090504 10.170287 6.304639 10.025896 11.251995 11.192847 2.692252 1.104574 2.201542 4.646114 8.408127 10.451617 6.499383 10.168362 12.256659 12.158411 0.000000 7.935381 2.124671 2.673042 5.817797 3.997875 4.589100 7.573914 6.837347 8.906346 9.058666 7.863725 5.584251 7.215393 5.071739 10.079319 6.005128 10.332200 11.244695 11.362248 2.667339 1.104525 2.202298 5.256391 8.012999 10.213153 5.988596 10.616940 12.175466 12.363753 1.792951 0.000000 9.796070 3.394522 4.888541 6.998315 5.716503 5.771027 9.715387 8.886501 11.087351 11.174226 9.872100 7.530134 9.334136 7.022756 12.308375 8.022772 12.447610 13.483924 13.551714 4.554900 2.160688 1.105165 7.039863 10.141217 12.447844 7.910078 12.655692 14.441643 14.550454 2.550633 2.552469 0.000000 9.695957 2.672168 4.650006 5.758753 4.830814 4.606354 8.990650 8.372095 10.436642 10.736038 9.554481 7.023673 8.386752 6.218408 11.561796 7.004194 12.083246 12.831602 13.071403 3.964563 2.176761 1.102899 6.766973 9.080134 11.563453 6.694563 12.435438 13.728084 14.118507 3.114327 2.547963 1.791326 0.000000 9.169325 2.669865 4.678976 5.732274 4.843764 4.578767 9.006133 8.178234 10.409043 10.520516 9.211549 6.781258 8.605887 6.232189 11.639569 7.260443 11.821825 12.836611 12.923504 3.980340 2.177259 1.102902 6.304621 9.428267 11.772612 7.152446 12.054544 13.798571 13.938231 2.548579 3.115164 1.791222 1.789207 0.000000 C16H12N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,18,19,15,17,16,13,12,14,9,7,10,8,11,20,6,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:34O1OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s1s8s10;s8;s7;s5s12;s9;s13s14;s10;s15;s17s18;s2s3s5;s2;s21;s12;s13;s15;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7490163 0.1237141 0.1121738 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= 12246 NPrTT= 64044 LenC2= 10017 LenP2D= 32009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.17D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1025.50709863934 -1024.42596007042 1.081138568918 -1024.95347741320 -0.527517342774 -1022.82045517389 2.133022239305 -1025.87017247224 -3.049717298349 -1025.80611292489 0.064059547346 -1025.92595709576 -0.119844170872 -1025.95565889488 -0.029701799112 -1025.95738429456 -0.001725399684 -1025.95773039121 -0.000346096654 -1025.95783940238 -0.000109011170 -1025.95784336151 -0.000003959125 -1025.95784398204 -0.000000620527 -1025.95790964626 -0.000065664225 -1025.95791350073 -0.000003854464 -1025.95791168519 0.000001815537 -1025.95791368698 -0.000002001792 -1025.95791377097 -0.000000083991 -1025.95791377177 -0.000000000796 -1025.95791377178 -0.000000000014 -1025.95791377181 -0.000000000027 -1025.95791377186 -0.000000000045 -1025.95791377 22 1.021247793647e+03 -5.643886049210e+03 1.972159884365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 9.72D+02 1.36D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 3.54D+02 3.04D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.02D+00 1.20D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.90D-03 2.98D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.42D-07 4.35D-05. 25 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.01D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 5.98D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.504 11.277 202.343 15.237 -12.139 112.837 628.104 38.718 517.479 52.408 -24.592 227.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3434.400S 2018-03-16T18:35:32.000+01:00 -18.82457 -18.82326 -18.77814 -18.76948 -14.14626 -14.09350 -10.07551 -9.99999 -9.97554 -9.97065 -9.94280 -9.93986 -9.93923 -9.93760 -9.93439 -9.93220 -9.93087 -9.93063 -9.92955 -9.92768 -9.92736 -9.90321 -1.08532 -1.03711 -0.96028 -0.95583 -0.89692 -0.82997 -0.79392 -0.74983 -0.71985 -0.71292 -0.69954 -0.68374 -0.64990 -0.62567 -0.61494 -0.58004 -0.55770 -0.55123 -0.53636 -0.51171 -0.49989 -0.47947 -0.47411 -0.46389 -0.44697 -0.43562 -0.42643 -0.42143 -0.41666 -0.41062 -0.40919 -0.39726 -0.39689 -0.39137 -0.37875 -0.37494 -0.36948 -0.36185 -0.35872 -0.34497 -0.34173 -0.33715 -0.33182 -0.32964 -0.32235 -0.31930 -0.29238 -0.27306 -0.26371 -0.25986 -0.25078 -0.24796 -0.22197 -0.21681 -0.21433 -0.13935 -0.12775 -0.08546 -0.05145 -0.04014 -0.02206 -0.00409 0.03156 0.05532 0.07612 0.07925 0.08400 0.09438 0.09936 0.10753 0.11111 0.11248 0.11989 0.12414 0.12974 0.14384 0.15411 0.15585 0.15785 0.16470 0.17009 0.18000 0.18278 0.18376 0.19039 0.20249 0.21184 0.21727 0.22362 0.23420 0.24300 0.25188 0.25500 0.26024 0.26250 0.26444 0.26801 0.27532 0.27759 0.28402 0.28721 0.28996 0.29739 0.30210 0.31988 0.32535 0.33196 0.33760 0.34258 0.34501 0.34877 0.35668 0.36210 0.36681 0.37092 0.37700 0.37945 0.38145 0.39461 0.39632 0.40051 0.40473 0.41001 0.41916 0.43026 0.43615 0.44620 0.45267 0.45771 0.45878 0.46409 0.47762 0.50071 0.50499 0.51480 0.51983 0.52141 0.52987 0.54178 0.56754 0.57098 0.58933 0.59995 0.60907 0.61292 0.62220 0.63111 0.65254 0.66469 0.68712 0.69624 0.69896 0.74017 0.77075 0.77417 0.78162 0.79930 0.80296 0.81132 0.81552 0.83145 0.83737 0.84904 0.85768 0.87962 0.89433 0.90500 0.92039 0.92693 0.94432 0.95817 0.97383 0.98548 0.99747 1.01269 1.04025 1.04818 1.06072 1.06467 1.07682 1.08552 1.11805 1.13281 1.14968 1.16168 1.17161 1.19833 1.20244 1.23875 1.25657 1.26215 1.27757 1.37288 1.41572 1.44622 1.45712 1.63280 1.66078 1.70174 1.72507 22.23180 22.36094 22.42512 22.48081 22.48648 22.55539 22.57038 22.59225 22.60846 22.61131 22.65745 22.68817 22.71038 22.72046 22.76883 22.79280 31.28678 31.48204 41.44875 41.49421 41.52623 41.54442 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 O O O O N N 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 -0.147258 -0.245502 -0.231332 -0.188642 -0.346931 0.118331 0.289677 0.218774 0.283564 0.226543 -0.307754 -0.516894 -0.398125 0.502382 -0.393098 -0.368592 -0.413113 -0.216552 -0.229855 0.284287 -0.223325 -0.666661 0.300921 0.251904 0.248358 0.259739 0.281357 0.233509 0.238293 0.235029 0.235251 0.214048 0.234903 0.236764 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 O O O N N C C C C C C C C C C C C C C C C -0.147258 -0.245502 -0.231332 -0.188642 -0.346931 0.118331 0.289677 0.218774 0.283564 0.226543 -0.307754 -0.215973 -0.146221 0.502382 -0.144740 -0.108853 -0.131756 0.016957 0.008438 0.284287 0.246955 0.019054 0.00000 -2.48335602e-01 7.01476766e-01 -9.27883022e-01 3.59504169e+02 1.12766144e+01 2.02343472e+02 1.52367285e+01 -1.21385513e+01 1.12836692e+02 -6.5867 -3.4153 -0.0002 0.0005 0.0010 1.9860 11.4164 29.7838 35.4793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7371 29.7602 35.4743 59.0198 77.6387 93.4508 126.3196 127.5068 146.0274 152.7911 170.7142 202.8868 214.9872 244.5942 255.3294 271.4854 294.4759 343.7163 363.3901 402.0648 414.0675 422.6599 437.1127 443.0325 488.0990 519.9517 547.8706 581.0630 583.9916 639.6085 677.1564 685.1894 704.1415 721.9608 751.9371 756.8516 780.4347 787.0500 800.2017 820.1246 832.4789 839.8439 884.7157 901.8509 930.6465 957.7172 964.3831 971.5883 996.2101 1000.0353 1007.9064 1027.0399 1036.8401 1075.5676 1101.7449 1114.0976 1135.1976 1142.1324 1166.3705 1176.5254 1196.7578 1226.7395 1251.0992 1275.9405 1293.1070 1295.9450 1361.7693 1367.6716 1389.8955 1403.2239 1409.2639 1443.1519 1448.9430 1457.8255 1461.9267 1472.7574 1481.1465 1485.9617 1594.8626 1600.0092 1602.3479 1618.7708 1621.7645 1640.5622 3000.2873 3015.3874 3077.2278 3097.2897 3114.2040 3131.6448 3143.0921 3146.0724 3154.1267 3169.2719 3170.2676 3176.1931 3.3383 5.6645 6.0292 4.1331 5.5817 4.1610 4.6801 3.8984 4.6184 6.7886 6.3360 6.6774 7.5779 1.4003 4.8331 8.3449 6.1843 4.8379 4.4911 3.2689 10.1594 6.6960 3.2102 6.2215 5.2851 5.7625 7.3196 7.7194 3.7105 6.9793 6.2492 5.9305 9.7560 5.8469 2.2700 2.5001 4.6553 3.4507 1.1009 4.5447 3.0218 1.6999 4.3582 1.5096 1.8414 2.6219 1.8420 1.4711 5.6454 1.3635 2.6101 2.2773 3.2028 2.8661 2.0759 2.2615 1.4547 1.7737 1.6637 1.5022 2.7205 2.1689 1.1346 1.8181 1.8094 2.7084 1.6233 6.5313 3.3330 1.2742 9.5546 2.8602 2.7347 3.4599 1.0394 1.0643 4.3956 1.0700 7.8195 7.4225 7.5603 9.6828 8.7482 10.6668 1.0360 1.0580 1.1072 1.0985 1.1030 1.0864 1.0900 1.0901 1.0948 1.1001 1.0937 1.0960 0.0002 0.0030 0.0045 0.0085 0.0198 0.0214 0.0440 0.0373 0.0580 0.0934 0.1088 0.1619 0.2064 0.0494 0.1856 0.3624 0.3160 0.3368 0.3494 0.3113 1.0263 0.7048 0.3614 0.7195 0.7419 0.9179 1.2945 1.5356 0.7456 1.6822 1.6883 1.6404 2.8500 1.7956 0.7562 0.8438 1.6706 1.2594 0.4153 1.8010 1.2339 0.7064 2.0099 0.7234 0.9397 1.4169 1.0094 0.8182 3.3010 0.8034 1.5623 1.4153 2.0286 1.9535 1.4847 1.6538 1.1045 1.3632 1.3335 1.2252 2.2957 1.9230 1.0463 1.7439 1.7826 2.6800 1.7736 7.1980 3.7936 1.4782 11.1801 3.5097 3.3826 4.3324 1.3089 1.3602 5.6815 1.3921 11.7186 11.1956 11.4368 14.9493 13.5565 16.9150 5.4946 5.6678 6.1774 6.2089 6.3025 6.2776 6.3441 6.3572 6.4173 6.5104 6.4766 6.5145 0.8333 2.2613 0.9865 0.8504 0.3494 0.1940 0.8440 3.5896 0.5287 0.3409 2.3973 3.0819 0.7076 1.1420 6.1107 9.3915 20.7866 2.1269 14.1370 4.1526 19.4584 15.0761 1.1841 5.6251 7.2114 1.8083 7.0678 14.2621 12.8545 7.6930 26.9454 21.7452 11.6899 0.7668 40.2108 34.7438 116.1781 9.0235 3.8504 16.6661 12.2988 13.9133 127.7945 2.5631 9.5373 32.4950 19.6936 6.7201 3.6071 0.1473 8.4383 33.1910 204.0402 18.5226 157.7356 2.4561 6.2601 83.8044 137.0933 100.8230 29.2371 40.9063 0.0742 57.5681 61.5960 334.0092 27.7456 7.8281 14.2352 25.2900 209.8866 11.7655 36.6227 36.6278 12.8317 6.2358 7.6209 17.6584 42.9045 61.0429 31.6453 191.9514 39.8156 90.9116 18.9106 16.7845 5.9711 24.9690 37.2425 2.2299 4.1533 5.9468 14.0720 35.0942 0.2262 5.2824 8 8 8 8 7 7 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 -0.04 0.01 0.03 0.01 0.03 -0.04 -0.01 -0.11 0.16 -0.01 -0.03 0.04 0.00 -0.04 0.05 0.00 -0.04 0.06 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.02 -0.02 0.01 -0.01 -0.03 0.01 0.02 -0.01 -0.02 0.04 0.02 -0.02 0.00 0.00 -0.03 0.04 0.02 0.01 -0.05 0.02 -0.03 0.01 -0.02 0.03 -0.03 0.01 0.03 -0.06 -0.01 0.03 -0.05 0.00 -0.04 0.07 0.02 0.01 0.01 0.04 0.19 -0.27 -0.03 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