Gaussian 09 GINC-KIMIK2024 CBGUSER 000289811 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.17900639999976 0 1 AuxInfo=1/0/N:17,18,15,16,21,22,19,20,13,12,24,23,10,9,14,11,2,1,8,7,5,4,6,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:32FFOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20439.inp" -scrdir="/scratch/" chk=000289811.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 000289811 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 19 19 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 18.9984033 18.9984033 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 1 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 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 1 2 3 3 4 5 6 7 8 9 9 10 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 8 11 14 7 9 10 10 11 14 12 15 16 14 17 18 19 25 20 26 21 27 22 28 23 29 23 30 24 31 24 32 1.3319 1.3307 1.4666 1.3657 1.2062 1.2072 1.1925 1.3581 1.3302 1.454 1.4906 1.5134 1.4896 1.4037 1.4051 1.4811 1.4047 1.4104 1.3952 1.0919 1.3958 1.0945 1.3953 1.0935 1.3932 1.0961 1.3997 1.0899 1.3985 1.0904 1.3992 1.0906 1.3996 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 6 3 7 7 10 8 8 9 4 4 9 11 11 15 14 14 17 5 5 10 12 12 19 12 12 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 1 1 19 2 2 21 3 7 7 7 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 23 23 23 24 24 24 8 6 9 9 10 10 11 11 9 14 14 9 12 12 15 16 16 17 18 18 10 13 13 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 23 30 30 24 31 31 24 32 32 19 20 20 21 22 22 108.0585 114.8136 106.5237 138.5356 109.0009 106.7635 125.3828 127.562 109.625 124.7887 125.4369 121.3896 123.6394 114.9694 120.827 118.505 120.6142 122.9988 116.9638 120.0312 118.6351 124.1106 117.2255 120.1726 120.0789 119.7478 120.1297 119.7381 120.132 120.3281 120.7214 118.9461 120.5847 119.2447 120.1705 117.8902 120.8688 121.2407 117.8941 120.7395 121.3642 118.0951 120.7104 121.1932 117.798 120.8821 121.3191 118.3016 118.4099 123.2883 118.3974 118.4468 123.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 3 3 6 6 3 3 7 7 11 11 7 7 10 10 8 8 9 9 4 4 9 9 11 11 16 16 11 11 15 15 17 17 18 18 14 14 18 18 14 14 17 17 12 12 25 25 12 12 26 26 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 30 17 17 31 31 18 18 32 32 3 3 3 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 9 10 10 11 10 11 9 14 8 14 8 14 4 12 4 12 5 13 5 13 15 16 15 16 19 25 19 25 20 26 20 26 5 10 5 10 21 27 21 27 22 28 22 28 23 29 23 29 23 30 23 30 24 31 24 31 24 32 24 32 1 20 1 20 1 19 1 19 2 22 2 22 2 21 2 21 178.4231 1.7519 -1.4414 -1.3407 -175.5173 -176.7754 9.0481 0.6137 176.3683 0.5189 -175.2018 174.5288 -1.1918 32.0877 -148.3517 -140.8726 38.6881 -108.742 73.1303 66.3486 -111.7791 -132.6219 44.7265 47.8286 -134.823 177.9364 -1.7548 0.644 -179.0472 -178.6058 1.548 -1.2516 178.9023 161.7848 -20.2 -17.3173 160.6979 -179.7723 -0.542 -0.6967 178.5336 -179.8383 0.2212 1.0315 -178.909 0.1728 -179.6167 179.865 0.0755 1.0034 -179.5157 -179.1511 0.3299 0.0351 179.6412 -179.2088 0.3973 -0.6787 179.6409 179.2613 -0.4191 179.441 -0.4086 -0.7703 179.3801 179.9697 -0.1808 0.4922 -179.6583 -179.661 0.3184 0.7349 -179.2857 179.9829 0.0035 -0.3381 179.6825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 68424 LenC2= 11274 LenP2D= 36925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.66D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00394 0.00949 0.01118 0.01644 0.01682 0.01708 0.01832 0.02012 0.02025 0.02061 0.02063 0.02086 0.02088 0.02100 0.02108 0.02111 0.02114 0.02117 0.02123 0.02124 0.02132 0.02141 0.02148 0.02419 0.03048 0.03755 0.04494 0.04840 0.05585 0.15276 0.15857 0.15949 0.15983 0.16001 0.16007 0.16013 0.16045 0.17379 0.20161 0.22019 0.22034 0.23034 0.23078 0.24057 0.24461 0.24620 0.24858 0.25001 0.25049 0.25050 0.25146 0.25396 0.25708 0.27878 0.30298 0.31014 0.33638 0.33935 0.34135 0.34301 0.34451 0.34705 0.34723 0.34745 0.34762 0.34822 0.37061 0.38322 0.39887 0.41364 0.41590 0.42034 0.42526 0.43738 0.45176 0.45411 0.45576 0.45897 0.45946 0.46054 0.46625 0.48005 0.51838 0.54606 0.57835 0.59194 0.92517 0.97680 1.00891 RFO step: Lambda=-4.10468196D-07. 1 2 3 0.00191423 0.00000257 0.00000000 0.00000130 0.00000053 0.00000053 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 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 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 2.64956 2.65180 3.24387 2.58090 2.38402 2.40345 2.37200 2.54013 2.55335 2.73406 2.87650 2.83564 2.79982 2.68657 2.69024 2.81095 2.69024 2.69271 2.65901 2.06843 2.65443 2.06808 2.66154 2.06417 2.65409 2.06796 2.65932 2.06579 2.66333 2.06601 2.65749 2.06606 2.66272 2.06612 1.81844 2.07565 1.77890 2.42818 1.92979 1.93145 2.13738 2.19633 1.96616 2.16172 2.14386 2.04355 2.16362 2.07573 2.12961 2.06410 2.08937 2.15699 2.04238 2.08356 2.03011 2.13203 2.12099 2.10252 2.10149 2.07895 2.10396 2.07019 2.10903 2.10164 2.10114 2.08040 2.10961 2.06459 2.10897 2.06015 2.12809 2.09494 2.05909 2.12960 2.09450 2.06457 2.12364 2.09497 2.05824 2.12908 2.09587 2.06623 2.06569 2.15126 2.06783 2.06661 2.14874 -3.12236 -0.00711 0.00601 0.00538 -2.94417 3.11174 0.16219 -0.00315 -2.98646 -0.00229 2.98288 2.93931 -0.35870 2.05494 -1.06201 -0.86453 2.30170 2.57850 -0.55147 -0.38909 2.76412 2.98877 -0.13770 -0.17927 2.97744 -3.12514 -0.00630 0.00112 3.11996 3.13021 -0.00791 0.00338 -3.13474 3.00114 -0.15275 -0.11571 3.01358 -3.11966 0.02325 -0.00337 3.13955 3.12282 -0.01460 0.00488 -3.13254 -0.00573 3.13555 -3.12486 0.01642 -0.00300 3.13942 3.13504 -0.00572 -0.00025 3.13898 3.14003 -0.00392 -0.00266 3.13990 3.13465 -0.00597 -3.13881 0.00625 0.00309 -3.13504 -3.14001 -0.00188 0.00077 3.13889 3.14082 0.00257 0.00154 -3.13671 -3.13937 -0.00112 0.00127 3.13952 -0.00006 -0.00007 0.00002 0.00003 0.00002 0.00007 -0.00007 0.00015 -0.00009 0.00012 0.00001 0.00005 0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00006 0.00005 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00006 -0.00003 0.00009 0.00001 -0.00004 -0.00008 0.00011 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00014 0.00013 0.00001 0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00006 0.00001 0.00000 -0.00004 -0.00006 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00174 -0.00035 -0.00003 0.00008 -0.00019 -0.00018 -0.00007 0.00009 0.00003 -0.00013 0.00000 0.00002 0.00005 -0.00013 -0.00001 -0.00003 0.00002 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00011 0.00004 -0.00045 0.00042 0.00013 0.00029 -0.00038 0.00012 0.00014 0.00003 -0.00031 0.00005 -0.00005 0.00000 0.00011 -0.00007 -0.00004 -0.00019 0.00014 0.00003 0.00010 0.00003 -0.00013 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00001 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0.00007 -0.00012 0.00008 0.00002 0.00000 0.00001 0.00007 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00004 -0.00001 0.00007 -0.00001 0.00019 -0.00032 0.00040 -0.00004 -0.00017 -0.00039 -0.00017 0.00021 -0.00002 -0.00005 -0.00008 -0.00008 -0.00001 0.00009 -0.00017 0.00012 0.00005 -0.00040 0.00039 0.00001 0.00005 0.00012 -0.00017 -0.00003 0.00007 -0.00004 -0.00002 -0.00007 0.00009 0.00003 0.00014 -0.00017 -0.00002 0.00004 -0.00002 0.00004 -0.00007 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00007 -0.00003 0.00006 0.00004 -0.00011 0.00006 0.00000 -0.00007 0.00008 -0.00003 -0.00005 -0.00010 0.00097 -0.00027 -0.00125 0.00057 0.00017 0.00199 -0.00050 0.00047 0.00126 0.00031 -0.00069 -0.00164 0.00000 0.00031 0.00218 0.00249 -0.00147 -0.00146 -0.00041 -0.00040 0.00045 0.00012 0.00012 -0.00021 -0.00034 -0.00057 -0.00001 -0.00024 0.00038 0.00037 0.00006 0.00006 0.00037 0.00036 0.00047 0.00046 -0.00027 -0.00033 -0.00037 -0.00043 0.00021 -0.00008 0.00032 0.00003 -0.00012 0.00011 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0.00116 0.00003 -0.00183 -0.00019 0.00004 0.00167 -0.00120 0.00072 0.00211 0.00025 0.00029 -0.00158 -0.00303 -0.00244 -0.00107 -0.00048 -0.00148 -0.00147 0.00059 0.00060 0.00213 0.00188 0.00150 0.00125 -0.00039 -0.00065 -0.00014 -0.00040 0.00032 0.00035 0.00008 0.00011 -0.00261 -0.00262 -0.00198 -0.00199 0.00032 0.00019 -0.00031 -0.00044 -0.00026 -0.00046 0.00035 0.00015 0.00005 0.00016 0.00030 0.00042 0.00007 0.00027 0.00004 0.00024 0.00014 0.00008 0.00026 0.00020 -0.00021 -0.00022 -0.00001 -0.00001 0.00009 0.00011 -0.00003 0.00000 -0.00015 -0.00017 -0.00034 -0.00036 -0.00009 0.00001 -0.00004 0.00007 0.00013 0.00003 0.00014 0.00004 2.64944 2.65165 3.24394 2.58103 2.38406 2.40351 2.37182 2.54041 2.55317 2.73428 2.87636 2.83583 2.79982 2.68654 2.69028 2.81080 2.69030 2.69256 2.65911 2.06841 2.65441 2.06808 2.66162 2.06412 2.65412 2.06797 2.65930 2.06578 2.66344 2.06599 2.65752 2.06604 2.66281 2.06611 1.81852 2.07537 1.77885 2.42856 1.92975 1.93135 2.13683 2.19666 1.96628 2.16171 2.14347 2.04352 2.16356 2.07581 2.12955 2.06416 2.08938 2.15640 2.04290 2.08360 2.03026 2.13218 2.12069 2.10251 2.10158 2.07887 2.10396 2.07009 2.10913 2.10169 2.10132 2.08018 2.10955 2.06464 2.10899 2.06019 2.12805 2.09495 2.05912 2.12955 2.09451 2.06449 2.12376 2.09493 2.05831 2.12915 2.09572 2.06628 2.06570 2.15120 2.06791 2.06655 2.14872 -3.12261 -0.00595 0.00604 0.00355 -2.94436 3.11178 0.16386 -0.00435 -2.98573 -0.00018 2.98312 2.93960 -0.36028 2.05191 -1.06445 -0.86560 2.30122 2.57702 -0.55294 -0.38850 2.76472 2.99090 -0.13582 -0.17777 2.97869 -3.12553 -0.00696 0.00099 3.11956 3.13053 -0.00756 0.00346 -3.13464 2.99853 -0.15537 -0.11769 3.01160 -3.11934 0.02345 -0.00368 3.13911 3.12256 -0.01506 0.00523 -3.13239 -0.00569 3.13571 -3.12456 0.01684 -0.00293 3.13970 3.13508 -0.00548 -0.00012 3.13906 3.14029 -0.00371 -0.00287 3.13968 3.13465 -0.00598 -3.13873 0.00636 0.00306 -3.13504 -3.14016 -0.00205 0.00042 3.13853 3.14073 0.00258 0.00151 -3.13664 -3.13924 -0.00109 0.00141 3.13956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000034 0.008749 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.083455e-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 1 2 3 3 4 5 6 7 8 9 9 10 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 8 11 14 7 9 10 10 11 14 12 15 16 14 17 18 19 25 20 26 21 27 22 28 23 29 23 30 24 31 24 32 1.4021 1.4033 1.7166 1.3658 1.2616 1.2719 1.2552 1.3442 1.3512 1.4468 1.5222 1.5006 1.4816 1.4217 1.4236 1.4875 1.4236 1.4249 1.4071 1.0946 1.4047 1.0944 1.4084 1.0923 1.4045 1.0943 1.4073 1.0932 1.4094 1.0933 1.4063 1.0933 1.4091 1.0933 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 3 3 6 3 7 7 10 8 8 9 4 4 9 11 11 15 14 14 17 5 5 10 12 12 19 12 12 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 1 1 19 2 2 21 3 7 7 7 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 23 23 23 24 24 24 8 6 9 9 10 10 11 11 9 14 14 9 12 12 15 16 16 17 18 18 10 13 13 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 23 30 30 24 31 31 24 32 32 19 20 20 21 22 22 104.1889 118.926 101.9237 139.1243 110.5689 110.664 122.4629 125.8405 112.6529 123.8574 122.834 117.0868 123.9663 118.9305 122.0178 118.2643 119.7123 123.5865 117.0196 119.379 116.3166 122.1562 121.5237 120.4655 120.4067 119.1152 120.5478 118.6132 120.8387 120.4152 120.3865 119.1983 120.8719 118.2923 120.8353 118.0381 121.9306 120.0313 117.9771 122.0172 120.0057 118.2912 121.6757 120.0329 117.9283 121.9875 120.0842 118.3863 118.3554 123.2581 118.478 118.4079 123.1138 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 8 7 3 3 6 6 3 3 7 7 11 11 7 7 10 10 8 8 9 9 4 4 9 9 11 11 16 16 11 11 15 15 17 17 18 18 14 14 18 18 14 14 17 17 12 12 25 25 12 12 26 26 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 30 17 17 31 31 18 18 32 3 3 3 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 6 9 10 10 11 10 11 9 14 8 14 8 14 4 12 4 12 5 13 5 13 15 16 15 16 19 25 19 25 20 26 20 26 5 10 5 10 21 27 21 27 22 28 22 28 23 29 23 29 23 30 23 30 24 31 24 31 24 32 24 32 1 20 1 20 1 19 1 19 2 22 2 22 2 21 2 -178.8979 -0.4072 0.3442 0.3083 -168.6886 178.2896 9.2928 -0.1806 -171.1114 -0.1315 170.9063 168.4103 -20.552 117.7395 -60.8486 -49.5339 131.8779 147.7373 -31.5971 -22.2933 158.3724 171.2441 -7.8896 -10.2715 170.5947 -179.0573 -0.3612 0.0643 178.7603 179.348 -0.4532 0.1937 -179.6075 171.9527 -8.7521 -6.6296 172.6656 -178.7436 1.3323 -0.193 179.8829 178.9242 -0.8366 0.2796 -179.4813 -0.3285 179.6536 -179.0412 0.9408 -0.1721 179.8758 179.6246 -0.3275 -0.0145 179.8505 179.9105 -0.2245 -0.1524 179.9031 179.6024 -0.3421 -179.8408 0.358 0.1768 -179.6244 -179.9093 -0.108 0.0439 179.8452 179.9558 0.1473 0.0885 -179.72 -179.8727 -0.0641 0.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 322.17900639999976 AuxInfo=1/0/N:17,18,15,16,21,22,19,20,13,12,24,23,10,9,14,11,2,1,8,7,5,4,6,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:32FFOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.820269 0.000000 8.308528 7.928729 0.000000 6.302962 9.024640 4.318304 0.000000 5.643204 6.296392 4.394181 4.325227 0.000000 8.393970 9.284791 2.245227 3.196802 5.443418 0.000000 7.627969 8.270004 1.466616 2.965588 4.317452 1.192522 0.000000 7.607176 6.849297 1.365729 4.568341 3.344738 3.373681 2.293031 0.000000 6.379840 7.418074 2.264615 2.355766 3.183234 2.386202 1.358127 2.276593 0.000000 6.394166 6.452376 2.194912 3.641623 2.344930 3.448489 2.257840 1.330206 1.454031 0.000000 5.576404 7.833938 3.717746 1.206207 3.451862 3.147595 2.531929 3.715700 1.490564 2.641680 0.000000 4.087452 6.893451 4.718284 2.380001 3.314002 4.463605 3.746826 4.385039 2.512993 3.123591 1.489571 0.000000 5.089925 4.094323 4.481293 5.401915 2.378339 5.834011 4.685130 3.285602 3.674421 2.556381 4.232001 3.700535 0.000000 5.549904 5.573895 3.657391 4.309793 1.207190 4.893613 3.717933 2.521300 2.637476 1.513385 3.240683 3.103276 1.481140 0.000000 3.604300 5.883017 4.897789 3.518257 3.882191 4.856732 4.126646 4.494915 3.024335 3.365320 2.516343 1.403659 3.334948 3.298926 0.000000 3.604886 7.363055 5.898608 2.961531 3.517402 5.631799 4.936013 5.456795 3.671972 4.138972 2.488150 1.405114 4.337088 3.735761 2.439961 0.000000 5.831736 3.605371 4.346167 6.094434 3.628866 5.871874 4.797803 3.248774 4.085894 2.976251 4.902305 4.503391 1.404689 2.536365 3.817894 5.389985 0.000000 4.342324 3.601529 5.849216 6.122805 2.829666 7.058497 5.925790 4.653531 4.779574 3.807547 5.001497 4.126568 1.410393 2.465238 3.748197 4.361787 2.438318 0.000000 2.345424 5.302711 6.175350 4.714412 4.522330 6.245779 5.503073 5.620630 4.368746 4.489988 3.794910 2.425987 3.674545 4.042136 1.395194 2.820489 4.176502 3.591603 0.000000 2.345750 6.913356 6.999690 4.313838 4.200842 6.872037 6.137894 6.417455 4.841840 5.095540 3.776709 2.427222 4.601989 4.400697 2.820676 1.395766 5.653978 4.222600 2.462498 0.000000 5.917446 2.345088 5.623422 7.292419 4.794238 7.100745 6.084258 4.585950 5.389112 4.360286 6.088108 5.481584 2.428903 3.806369 4.561861 6.275731 1.395344 2.815219 4.546604 6.270828 0.000000 4.436644 2.346011 6.861947 7.312937 4.216999 8.116125 7.014543 5.678384 5.935307 4.970177 6.165931 5.169924 2.435120 3.759894 4.499285 5.405942 2.822412 1.393201 4.006340 5.001397 2.461436 0.000000 1.331942 5.892068 7.081850 4.994546 4.627939 7.093910 6.335877 6.453683 5.083426 5.206211 4.244483 2.755534 4.278374 4.502567 2.394310 2.393865 5.090874 3.826126 1.399697 1.398548 5.457541 4.285341 0.000000 5.256577 1.330672 6.730670 7.798259 4.991272 8.100127 7.046247 5.612971 6.154394 5.153513 6.602698 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7.017572 7.364855 2.459149 0.000000 2.412939 11.714241 5.992163 4.874330 5.414933 4.369545 4.546604 6.326226 4.388042 5.538448 3.824360 2.455513 7.541840 6.064276 1.407087 2.840796 8.482386 8.206244 0.000000 2.414372 12.026014 7.147616 4.274798 5.752791 5.383896 5.510667 7.322184 5.039038 6.256854 3.792628 2.456111 7.970980 6.551067 2.842301 1.404666 8.969695 8.508248 2.478319 0.000000 11.976077 2.414274 5.582936 6.432335 4.871865 7.730190 6.531445 4.328751 5.850612 4.473823 6.681057 8.009631 2.457745 3.844341 8.505079 9.002536 1.408427 2.835824 9.849339 10.284544 0.000000 11.507084 2.415776 6.808181 6.491529 4.224357 8.606901 7.355972 5.445606 6.335529 5.062753 6.787991 7.902359 2.461051 3.789925 8.412805 8.718347 2.844216 1.404484 9.608398 9.879870 2.475498 0.000000 1.402087 12.419200 7.062200 5.064179 6.036443 5.266564 5.491590 7.344925 5.205606 6.415871 4.270461 2.789453 8.281147 6.813326 2.412842 2.411812 9.281710 8.851684 1.407253 1.409372 10.630079 10.251761 0.000000 12.337321 1.403273 6.678945 6.965493 5.036974 8.714956 7.478763 5.351226 6.628130 5.266048 7.276848 8.523504 2.795681 4.281309 9.037852 9.422429 2.416353 2.410766 10.317367 10.658502 1.406282 1.409053 11.031130 0.000000 4.571194 9.973380 3.928453 4.030868 4.059941 2.907622 2.712175 4.236446 2.623627 3.619626 2.778792 2.189620 5.814809 4.373974 1.094568 3.455878 6.603190 6.673020 2.162579 3.936746 7.982630 8.038562 3.405650 8.579149 0.000000 4.587335 10.581322 6.465485 2.535399 4.786318 5.063229 4.915655 6.442801 4.177369 5.264895 2.671587 2.171763 6.721372 5.445643 3.443118 1.094382 7.625040 7.285429 3.934863 2.178717 8.868768 8.575222 3.416350 9.258766 4.349311 0.000000 10.493238 4.573055 3.499403 5.038013 4.074343 5.651120 4.500345 2.354067 4.034257 2.739431 5.094226 6.449109 2.189287 2.814825 6.888393 7.559603 1.092311 3.453425 8.277773 8.846853 2.162825 3.936516 9.125656 3.406569 6.316680 7.523963 0.000000 9.492645 4.588374 6.214989 5.132770 2.453617 7.526649 6.323914 4.948949 5.129537 4.137104 5.299585 6.174990 2.169349 2.644241 6.651110 6.912519 3.440669 1.094318 7.729976 7.959328 3.929805 2.178464 8.295319 3.415378 6.406838 6.863273 4.345900 0.000000 2.636603 12.255911 6.333230 5.848854 6.064657 4.796295 5.044721 6.741686 5.046926 6.104685 4.726714 3.458152 8.120329 6.671060 2.191341 3.933503 9.037468 8.780056 1.093169 3.457359 10.394711 10.167433 2.171450 10.868270 2.518044 5.027719 8.817004 8.305964 0.000000 2.637686 12.776118 8.167203 4.961177 6.589197 6.349906 6.513784 8.322906 6.018922 7.219719 4.682550 3.459468 8.811026 7.435427 3.935115 2.190143 9.828705 9.272306 3.456955 1.093283 11.110224 10.615836 2.173180 11.432517 5.029486 2.545338 9.738184 8.679766 4.340359 0.000000 12.812611 2.638245 5.905621 7.158849 5.854584 8.154171 7.014931 4.779973 6.494474 5.148852 7.414736 8.784986 3.459071 4.749944 9.272416 9.802075 2.190019 3.928738 10.641404 11.108353 1.093312 3.455293 11.452267 2.170713 8.709465 9.653014 2.515511 5.022866 11.172043 11.943234 0.000000 12.035811 2.640497 7.841529 7.252960 4.894136 9.570964 8.323792 6.479452 7.248572 6.029749 7.583728 8.613475 3.463285 4.672791 9.123739 9.341627 3.937161 2.189721 10.247989 10.445252 3.455256 1.093344 10.831037 2.173783 8.799031 9.177302 5.029387 2.544618 10.798945 11.127802 4.339957 0.000000 0.5373873 0.1011853 0.0909256 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= 249 249 249 249 249 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 68424 LenC2= 10395 LenP2D= 33262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 238 238 238 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1222.51015185447 -1221.00959885803 1.500552996433 -1221.82738242068 -0.817783562650 -1222.23399427190 -0.406611851212 -1222.90774331611 -0.673749044213 -1222.91172915239 -0.003985836285 -1222.95513169212 -0.043402539723 -1222.96141023465 -0.006278542535 -1222.96226064984 -0.000850415188 -1222.96248610618 -0.000225456341 -1222.96249300262 -0.000006896440 -1222.96249758303 -0.000004580413 -1222.96254647711 -0.000048894072 -1222.96254528567 0.000001191438 -1222.96254690852 -0.000001622855 -1222.96254697298 -0.000000064456 -1222.96254728378 -0.000000310804 -1222.96254730376 -0.000000019973 -1222.96254730431 -0.000000000556 -1222.96254730441 -0.000000000094 -1222.96254730445 -0.000000000041 -1222.96254730447 -0.000000000027 -1222.96254730 22 1.219243312721e+03 -6.892503586015e+03 2.436086853031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85149832e+00 -2.07012623e-02 -3.23283089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 9 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 0.054843004 0.019010506 -0.000688514 0.051528427 -0.013902245 -0.020755406 -0.011725427 -0.043852764 -0.003278203 -0.064493177 0.053347108 0.011464888 -0.007343713 0.036657715 0.073226284 -0.079126045 0.040621476 -0.051989730 0.051954548 0.010618289 0.032334070 0.029326891 -0.031827609 0.018636646 0.019334076 -0.002592565 0.011081671 -0.011666982 0.018604199 -0.011830318 0.050098673 -0.047267721 -0.013394319 -0.007093262 -0.001404623 0.003037971 -0.004263542 0.002597577 0.007678034 0.003947674 -0.036670626 -0.066257310 -0.002185980 -0.007160267 -0.004217839 -0.005731660 0.006230174 0.005934797 -0.009344479 -0.004361325 -0.007806833 0.001632454 0.005365287 0.009230444 0.001760857 -0.000471818 -0.005139380 -0.002750486 0.003591899 0.005279571 -0.002012229 -0.003912818 -0.003658326 0.001407941 0.004432567 0.005598731 -0.034439174 -0.013863412 -0.001249462 -0.032967764 0.008227712 0.012012009 -0.000478962 -0.001506857 -0.001879686 -0.000517356 -0.000593985 -0.000480167 -0.000998063 0.000403528 0.000673253 -0.001162682 -0.000717820 -0.000828102 0.003358491 0.000891927 -0.000678578 0.003219710 0.001121750 0.000386902 0.002881703 -0.001117147 -0.001224811 0.003006535 -0.000498112 -0.001218286 0.079126045 0.023852339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1223.00974207162 -1223.01006473976 -0.000322668141 -1223.00996694115 0.000097798610 -1223.01006274172 -0.000095800576 -1223.01006770913 -0.000004967407 -1223.01011556505 -0.000047855917 -1223.01011445154 0.000001113508 -1223.01011580350 -0.000001351959 -1223.01011563479 0.000000168712 -1223.01011601272 -0.000000377933 -1223.01011609393 -0.000000081210 -1223.01011609519 -0.000000001257 -1223.01011609536 -0.000000000170 -1223.01011609539 -0.000000000030 -1223.01011609544 -0.000000000051 -1223.01011610 15 1.217538441872e+03 -6.588726957990e+03 2.285909183379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 -24.301240 -24.297106 -18.884345 -18.849002 -18.795850 -18.786396 -14.198709 -14.112256 -10.039024 -10.028939 -10.025308 -10.020339 -10.011205 -10.001594 -9.955630 -9.954859 -9.950674 -9.949599 -9.948233 -9.947767 -9.946707 -9.943680 -9.943063 -9.942851 -1.131441 -1.126919 -1.115781 -1.062024 -0.993611 -0.981381 -0.860776 -0.824351 -0.820758 -0.810357 -0.733243 -0.724290 -0.723517 -0.717644 -0.653197 -0.644073 -0.606805 -0.600279 -0.593634 -0.585915 -0.551865 -0.538758 -0.515705 -0.512428 -0.493906 -0.488010 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0.75603 0.56570 0.90228 0.95530 0.74321 0.09484 0.12773 0.19171 1.17433 0.81412 0.75070 0.55160 0.78335 0.91219 0.93974 0.24369 0.05902 0.14825 1.17434 0.81412 0.75073 0.55954 0.77957 0.94182 0.91200 0.24172 0.11059 0.08023 1.17433 0.81411 0.74975 0.55306 0.88892 0.95129 0.79484 0.07694 0.15801 0.22272 1.17434 0.81411 0.75001 0.56116 0.93364 0.90111 0.79949 0.17476 0.02493 0.23716 1.17458 0.81393 0.78770 0.32922 0.81025 0.69637 0.96212 0.18469 0.00828 -0.10270 1.17458 0.81393 0.78727 0.33014 0.90188 0.75125 0.81615 -0.05054 -0.02168 0.16213 0.51405 0.23409 0.50887 0.20902 0.51144 0.21501 0.50856 0.20690 0.50785 0.22487 0.50794 0.22389 0.50815 0.22612 0.50830 0.22553 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 F F 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 -0.186555 -0.189357 -0.119055 -0.170464 -0.205767 -0.159224 -0.044370 -0.015481 0.150297 -0.049048 0.086723 0.360199 0.323891 0.087140 -0.267742 -0.330684 -0.278831 -0.325227 -0.377001 -0.364664 -0.383971 -0.370701 0.335560 0.334913 0.251858 0.282113 0.273551 0.284545 0.267281 0.268178 0.265730 0.266164 0.00000 4.23784435e-01 2.27008283e-01 1.65366671e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0772 0.5770 0.0420 1.2227 -139.2388 -134.9630 -136.2336 0.9092 -4.0266 1.6572 -2.4270 1.8488 0.5782 0.9092 -4.0266 1.6572 -15.5688 -34.1031 33.3048 -72.5880 -10.6791 42.2447 -15.2118 37.8678 34.8758 -5.2055 -2735.7451 -10589.5337 -1050.4879 1679.4755 -433.6417 2060.7998 696.9198 -467.5402 313.6761 -2294.3604 -679.6978 -1704.3228 121.4183 -253.1983 539.4783 0 -1223.0101161 4.969E-9 6.853E-5 -1.8044268,1.3745523,0.4298745,0.6759878,-2.993671,1.232111 C01 [X(C16H8F2N2O4)] 0.4237844 0.2270083 0.0165367 @ -0.000010844 -0.000057668 0.000014864 -0.000020030 0.000070186 -0.000011075 -0.000021588 -0.000003144 -0.000010287 -0.000049117 -0.000014323 0.000018551 0.000036597 0.000059185 0.000024570 0.000056533 -0.000065888 -0.000044712 -0.000270524 0.000064974 0.000083685 0.000107553 0.000074461 0.000007341 0.000264070 0.000139095 0.000017099 -0.000152376 -0.000303933 -0.000019815 0.000006088 0.000028168 -0.000066082 -0.000012434 0.000027086 0.000029254 0.000170793 0.000086803 0.000027278 -0.000010581 -0.000064457 -0.000038887 -0.000035750 -0.000085486 0.000016130 0.000005724 0.000026552 0.000011589 -0.000071030 0.000082601 -0.000018173 -0.000076441 -0.000006368 -0.000008353 0.000010578 0.000048871 0.000006221 -0.000020112 -0.000016136 0.000031368 -0.000030401 -0.000041319 -0.000007368 0.000024820 0.000028601 -0.000003332 0.000009702 0.000081392 -0.000079976 0.000032076 -0.000111399 0.000014313 0.000018642 0.000014450 0.000001957 0.000007630 -0.000012400 -0.000005692 0.000006048 -0.000026470 0.000024423 0.000007781 0.000000667 -0.000007704 -0.000011962 -0.000007210 0.000000063 0.000015092 -0.000006020 -0.000001284 0.000016777 0.000000591 -0.000001175 -0.000003314 -0.000011462 -0.000004789 322.17900639999976 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32FFO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000289811 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H8F2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.17900639999976 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32FFO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1843.inp" -scrdir="/scratch/" chk=000289811-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 000289811 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 19 19 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 18.9984033 18.9984033 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 1 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 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| 0.000313 0.000073 0.083529 0.024128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.139200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.2692212553 256 608 256 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.17900639999976 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32FFO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.719206 0.000000 8.329595 7.936889 0.000000 6.438944 8.292508 4.575389 0.000000 7.314375 6.408294 4.519586 3.108368 0.000000 6.452418 10.049564 2.570321 4.077569 5.272774 0.000000 6.783577 8.823890 1.716581 3.416931 4.157698 1.255210 0.000000 8.661448 6.638225 1.365755 4.284164 3.557893 3.596729 2.441571 0.000000 6.575067 8.011089 2.388915 2.378525 2.885999 2.435957 1.344176 2.329109 0.000000 7.770890 6.642986 2.233304 3.097258 2.358277 3.548496 2.296214 1.351176 1.446801 0.000000 5.672468 8.657833 3.876892 1.261568 2.947042 3.148969 2.514023 3.776641 1.522176 2.643723 0.000000 4.191540 9.915842 4.770583 2.423900 3.766461 3.432579 3.209186 4.870009 2.587300 3.822457 1.481601 0.000000 9.603009 4.198953 4.439939 4.461755 2.417450 6.147217 4.896527 3.103309 3.915602 2.607371 4.565493 5.765103 0.000000 8.142976 5.684343 3.667325 3.312184 1.271853 4.939222 3.712420 2.517246 2.588278 1.500559 3.183072 4.306827 1.487492 0.000000 3.689086 10.440062 4.710398 3.699397 4.247940 3.313387 3.254909 4.973433 2.983041 4.150972 2.539644 1.421672 6.245856 4.761056 0.000000 3.687619 10.785975 6.106810 2.872431 4.666662 4.564675 4.499792 6.184840 3.873910 5.065157 2.493877 1.423612 6.754099 5.363097 2.460508 0.000000 10.635013 3.693596 4.310847 5.185298 3.715996 6.362771 5.148705 3.018362 4.444978 3.066779 5.328019 6.649697 1.423613 2.565583 7.124538 7.695036 0.000000 10.110561 3.688351 5.803515 5.258868 2.821578 7.398926 6.156826 4.467844 5.064003 3.871844 5.462222 6.523158 1.424922 2.483716 7.017572 7.364855 2.459150 0.000000 2.412939 11.714241 5.992162 4.874330 5.414932 4.369544 4.546604 6.326226 4.388041 5.538447 3.824359 2.455512 7.541839 6.064276 1.407087 2.840796 8.482386 8.206244 0.000000 2.414372 12.026014 7.147615 4.274798 5.752790 5.383895 5.510667 7.322184 5.039037 6.256854 3.792628 2.456110 7.970980 6.551067 2.842300 1.404665 8.969695 8.508248 2.478318 0.000000 11.976076 2.414274 5.582935 6.432335 4.871866 7.730190 6.531444 4.328750 5.850613 4.473823 6.681056 8.009631 2.457745 3.844342 8.505079 9.002535 1.408427 2.835824 9.849338 10.284543 0.000000 11.507084 2.415776 6.808181 6.491528 4.224358 8.606902 7.355972 5.445606 6.335530 5.062754 6.787991 7.902359 2.461052 3.789925 8.412805 8.718348 2.844217 1.404484 9.608398 9.879870 2.475499 0.000000 1.402086 12.419199 7.062200 5.064180 6.036443 5.266564 5.491590 7.344925 5.205606 6.415871 4.270461 2.789453 8.281147 6.813326 2.412843 2.411812 9.281710 8.851684 1.407253 1.409372 10.630079 10.251762 0.000000 12.337321 1.403272 6.678945 6.965493 5.036975 8.714957 7.478764 5.351226 6.628131 5.266049 7.276848 8.523504 2.795682 4.281310 9.037852 9.422430 2.416354 2.410766 10.317368 10.658503 1.406283 1.409054 11.031130 0.000000 4.571194 9.973380 3.928454 4.030868 4.059941 2.907623 2.712176 4.236447 2.623627 3.619626 2.778792 2.189620 5.814810 4.373975 1.094567 3.455878 6.603191 6.673021 2.162578 3.936746 7.982630 8.038563 3.405650 8.579150 0.000000 4.587335 10.581322 6.465485 2.535399 4.786318 5.063228 4.915655 6.442802 4.177369 5.264895 2.671588 2.171763 6.721372 5.445643 3.443118 1.094382 7.625039 7.285429 3.934863 2.178717 8.868768 8.575222 3.416350 9.258767 4.349311 0.000000 10.493238 4.573054 3.499403 5.038013 4.074343 5.651121 4.500346 2.354067 4.034258 2.739432 5.094226 6.449109 2.189287 2.814826 6.888393 7.559603 1.092310 3.453425 8.277773 8.846853 2.162825 3.936516 9.125656 3.406569 6.316681 7.523964 0.000000 9.492645 4.588373 6.214989 5.132770 2.453618 7.526650 6.323914 4.948949 5.129538 4.137105 5.299585 6.174990 2.169349 2.644241 6.651110 6.912519 3.440669 1.094318 7.729976 7.959328 3.929805 2.178464 8.295320 3.415378 6.406838 6.863273 4.345900 0.000000 2.636603 12.255910 6.333230 5.848854 6.064656 4.796294 5.044721 6.741686 5.046926 6.104684 4.726714 3.458152 8.120328 6.671060 2.191341 3.933502 9.037468 8.780056 1.093169 3.457358 10.394711 10.167433 2.171451 10.868270 2.518043 5.027719 8.817004 8.305964 0.000000 2.637686 12.776117 8.167202 4.961177 6.589196 6.349905 6.513784 8.322906 6.018921 7.219719 4.682550 3.459467 8.811025 7.435426 3.935115 2.190143 9.828704 9.272306 3.456954 1.093284 11.110224 10.615836 2.173179 11.432517 5.029485 2.545338 9.738184 8.679766 4.340358 0.000000 12.812612 2.638246 5.905622 7.158849 5.854585 8.154172 7.014931 4.779973 6.494475 5.148852 7.414735 8.784986 3.459072 4.749944 9.272416 9.802075 2.190020 3.928739 10.641404 11.108353 1.093312 3.455294 11.452268 2.170714 8.709466 9.653014 2.515511 5.022866 11.172043 11.943234 0.000000 12.035811 2.640496 7.841529 7.252960 4.894136 9.570965 8.323792 6.479451 7.248573 6.029749 7.583728 8.613475 3.463285 4.672791 9.123739 9.341627 3.937162 2.189721 10.247989 10.445252 3.455256 1.093344 10.831037 2.173783 8.799031 9.177302 5.029387 2.544618 10.798945 11.127802 4.339957 0.000000 C16H8F2N2O4 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 0 322.17900639999976 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32FFO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373873 0.1011853 0.0909256 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= 12880 NPrTT= 68424 LenC2= 10395 LenP2D= 33262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 238 239 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1222.56610679988 -1220.87710603736 1.689000762529 -1221.46713574319 -0.590029705838 -1221.99038058525 -0.523244842055 -1222.91313434468 -0.922753759433 -1222.80457409256 0.108560252125 -1222.95452359280 -0.149949500242 -1223.00769106291 -0.053167470112 -1223.00885260147 -0.001161538554 -1223.00997875670 -0.001126155233 -1223.00999815908 -0.000019402377 -1223.01001897408 -0.000020815000 -1223.01009877936 -0.000079805282 -1223.01009148497 0.000007294391 -1223.01009959808 -0.000008113112 -1223.01009955637 0.000000041704 -1223.01009971819 -0.000000161813 -1223.01009977160 -0.000000053408 -1223.01009978010 -0.000000008503 -1223.01009978063 -0.000000000528 -1223.01009978065 -0.000000000028 -1223.01009978067 -0.000000000016 -1223.01009978 22 1.217538435812e+03 -6.588727015797e+03 2.285909258949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795734. IVT= 218710 IEndB= 218710 NGot= 939524096 MDV= 398215531 LenX= 398215531 LenY= 398149554 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549586878. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.46D-14 1.01D-09 XBig12= 1.12D+03 1.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.46D-14 1.01D-09 XBig12= 2.39D+03 1.30D+01. 96 vectors produced by pass 2 Test12= 1.46D-14 1.01D-09 XBig12= 6.83D+00 3.51D-01. 96 vectors produced by pass 3 Test12= 1.46D-14 1.01D-09 XBig12= 6.64D-03 8.15D-03. 91 vectors produced by pass 4 Test12= 1.46D-14 1.01D-09 XBig12= 3.81D-06 1.29D-04. 33 vectors produced by pass 5 Test12= 1.46D-14 1.01D-09 XBig12= 5.70D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.01D-09 XBig12= 1.16D-13 2.89D-08. 1 vectors produced by pass 7 Test12= 1.46D-14 1.01D-09 XBig12= 4.06D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 512 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.638 -5.548 192.609 -10.184 -6.775 126.819 733.887 -16.677 484.048 -31.170 -41.238 282.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2866.800S 2018-04-13T03:38:33.000+02:00 -24.30124 -24.29711 -18.88434 -18.84901 -18.79585 -18.78640 -14.19871 -14.11226 -10.03902 -10.02894 -10.02531 -10.02034 -10.01120 -10.00159 -9.95563 -9.95486 -9.95067 -9.94960 -9.94823 -9.94777 -9.94670 -9.94368 -9.94306 -9.94285 -1.13144 -1.12692 -1.11578 -1.06202 -0.99361 -0.98138 -0.86077 -0.82436 -0.82076 -0.81036 -0.73324 -0.72429 -0.72351 -0.71764 -0.65320 -0.64407 -0.60680 -0.60028 -0.59363 -0.58591 -0.55186 -0.53876 -0.51571 -0.51243 -0.49391 -0.48801 -0.47934 -0.47586 -0.45885 -0.45563 -0.43159 -0.42791 -0.42326 -0.42035 -0.41919 -0.41644 -0.41468 -0.40684 -0.40578 -0.39803 -0.38786 -0.38364 -0.38136 -0.37508 -0.36550 -0.36020 -0.35487 -0.34081 -0.33638 -0.33079 -0.32500 -0.29944 -0.27409 -0.26969 -0.26436 -0.25748 -0.25345 -0.25087 -0.24393 -0.24124 -0.14418 -0.13725 -0.12883 -0.11011 -0.07771 -0.07280 -0.05960 -0.03136 0.00240 0.02679 0.03135 0.04123 0.07216 0.07700 0.08285 0.08627 0.09956 0.10433 0.12187 0.12522 0.12863 0.13281 0.13621 0.13897 0.14864 0.15765 0.16861 0.17710 0.18948 0.19451 0.20443 0.20856 0.22045 0.23435 0.24106 0.24424 0.24805 0.25118 0.25997 0.27085 0.27602 0.28019 0.28658 0.29081 0.29913 0.30471 0.30924 0.31880 0.32519 0.32756 0.33291 0.33343 0.33625 0.34221 0.34682 0.34790 0.35428 0.36242 0.36326 0.36957 0.37656 0.37909 0.38276 0.39193 0.39612 0.39788 0.40732 0.41076 0.41524 0.41994 0.43404 0.44978 0.45570 0.46399 0.47310 0.47820 0.48085 0.48553 0.49237 0.49934 0.50919 0.51477 0.52659 0.53976 0.55450 0.57502 0.58454 0.58763 0.59450 0.60115 0.61946 0.62232 0.62879 0.63794 0.65619 0.66981 0.70064 0.71888 0.73179 0.73291 0.74547 0.75473 0.79381 0.79932 0.81679 0.83644 0.84231 0.84963 0.86169 0.87058 0.87647 0.87670 0.88080 0.89908 0.91064 0.91554 0.93212 0.94025 0.94729 0.94805 0.95155 0.97271 0.97917 0.99952 1.01947 1.02592 1.03665 1.06731 1.08873 1.09320 1.13637 1.14072 1.17286 1.18831 1.22067 1.23537 1.27714 1.32110 1.34067 1.40614 1.43981 1.45113 1.61368 1.68575 1.69763 1.72424 1.90474 1.90910 22.20322 22.32604 22.42249 22.46845 22.50564 22.52774 22.53257 22.53966 22.55710 22.63963 22.64633 22.65805 22.66043 22.66709 22.73449 22.74138 31.34285 31.44203 41.40911 41.49446 41.51935 41.52972 52.96290 52.96694 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 F F 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 -0.186563 -0.189360 -0.119065 -0.170502 -0.205746 -0.159197 -0.044450 -0.015496 0.150506 -0.049080 0.086746 0.360285 0.323984 0.087061 -0.267914 -0.330703 -0.278906 -0.325174 -0.377016 -0.364745 -0.383976 -0.370705 0.335642 0.334931 0.251896 0.282109 0.273543 0.284548 0.267279 0.268196 0.265709 0.266163 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 23 24 F F O O O O N N C C C C C C C C C C C C C C C C -0.186563 -0.189360 -0.119065 -0.170502 -0.205746 -0.159197 -0.044450 -0.015496 0.150506 -0.049080 0.086746 0.360285 0.323984 0.087061 -0.016018 -0.048594 -0.005364 -0.040627 -0.109738 -0.096548 -0.118267 -0.104542 0.335642 0.334931 0.00000 4.81213643e-02 -4.13361210e-01 -2.41309534e-01 3.44638165e+02 -5.54783753e+00 1.92608626e+02 -1.01837495e+01 -6.77458244e+00 1.26818892e+02 -4.8862 -0.0009 -0.0003 0.0005 1.8468 4.5737 12.3081 26.4828 33.5972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8613 26.4412 33.5791 47.5093 62.1883 88.4914 102.1367 107.5347 125.2739 139.6151 185.5777 211.6493 248.2893 271.1264 275.9660 292.9869 318.2305 331.9570 353.5419 368.6679 386.4605 408.2902 409.4830 413.6922 472.6896 485.7682 493.2460 503.0882 523.2230 585.5774 604.5766 613.9964 625.2392 632.2047 656.7192 694.0506 699.9012 721.7647 758.6158 771.1847 787.6021 794.9590 820.7165 822.2284 852.1608 855.1489 860.4209 906.7305 958.2241 960.3690 983.1822 986.4817 1001.9949 1004.2212 1018.1657 1094.1392 1111.0784 1112.0462 1157.1851 1160.3555 1197.8163 1208.0952 1212.3587 1240.5044 1291.7894 1294.7143 1298.9153 1374.5910 1382.8168 1386.8970 1407.6668 1417.9618 1421.0147 1492.3835 1493.1460 1532.1725 1565.4101 1591.3984 1595.8457 1609.5988 1611.2597 1630.8672 3155.5477 3161.5117 3162.1735 3171.3224 3182.4648 3183.0980 3185.7157 3189.2482 10.1698 9.3063 4.1798 4.7022 11.1084 10.3165 10.4834 10.0395 11.7489 11.8514 11.5313 9.3733 9.2106 10.9010 9.5583 8.9583 12.9562 10.4633 12.5039 9.4890 6.4233 2.9375 3.0600 6.4500 7.9066 4.6375 3.5624 6.7807 6.4038 8.0254 7.7072 7.8820 7.2644 7.6987 6.7099 4.6658 8.4015 6.1198 4.9332 5.2394 7.2295 6.9578 1.2731 1.2646 2.7145 1.6913 2.9419 7.7798 1.3775 1.3657 1.3586 1.3553 3.0411 2.7553 7.5743 6.6315 1.2927 1.3099 1.3932 1.4522 3.2960 2.1180 3.5206 6.5646 6.2199 1.2969 1.2703 6.3738 5.6953 9.2538 7.5564 4.5080 5.2359 2.6403 2.6657 11.8919 11.1871 7.7592 8.1810 6.3776 6.5843 13.3991 1.0897 1.0892 1.0895 1.0891 1.0970 1.0963 1.0975 1.0975 0.0008 0.0038 0.0028 0.0063 0.0253 0.0476 0.0644 0.0684 0.1086 0.1361 0.2340 0.2474 0.3345 0.4721 0.4289 0.4531 0.7731 0.6793 0.9208 0.7599 0.5652 0.2885 0.3023 0.6504 1.0409 0.6447 0.5106 1.0111 1.0329 1.6214 1.6598 1.7507 1.6732 1.8129 1.7050 1.3242 2.4248 1.8783 1.6727 1.8359 2.6422 2.5907 0.5052 0.5037 1.1614 0.7287 1.2832 3.7686 0.7452 0.7422 0.7738 0.7771 1.7989 1.6371 4.6262 4.6774 0.9402 0.9544 1.0992 1.1520 2.7862 1.8213 3.0488 5.9518 6.1153 1.2809 1.2628 7.0957 6.4165 10.4872 8.8220 5.3403 6.2293 3.4647 3.5017 16.4481 16.1520 11.5778 12.2754 9.7352 10.0714 20.9973 6.3929 6.4144 6.4189 6.4535 6.5460 6.5448 6.5626 6.5769 0.5611 0.3326 0.0433 0.1375 0.0474 1.9888 4.2791 3.0498 1.1113 1.5446 2.7267 18.0292 7.2861 1.8578 1.4465 0.5811 28.1052 0.4010 0.6646 2.6594 6.5700 0.0130 0.4178 0.1445 2.3909 7.9368 5.9177 6.7686 8.1596 119.4019 3.8324 18.6711 2.8425 14.8187 8.1036 14.7038 12.4536 8.4282 27.9730 28.9239 1.2783 7.2357 3.3772 1.8171 92.0872 49.3952 172.3618 67.0724 2.1307 2.1213 0.9500 1.1703 8.3854 2.8285 21.1283 25.0029 13.1539 13.7515 191.1418 62.3764 2.1108 1.6297 68.1905 91.9566 489.3175 24.6501 7.4822 6.5778 8.8992 104.2269 41.1238 27.3622 82.9632 63.9834 30.2428 257.5746 208.9388 29.2599 82.3450 181.9688 98.5130 225.6987 5.2649 0.1434 0.0804 1.2019 3.2141 0.8679 3.1021 3.0162 9 9 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 0.16 0.18 0.21 -0.04 0.09 0.23 0.02 -0.05 -0.05 -0.11 -0.20 -0.19 -0.08 -0.03 -0.26 0.01 -0.10 -0.05 0.00 -0.08 -0.07 0.00 -0.03 -0.07 -0.01 -0.08 -0.10 -0.02 -0.05 -0.10 -0.04 -0.10 -0.11 0.02 -0.03 -0.03 -0.05 0.00 -0.04 -0.05 -0.03 -0.14 0.08 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.11 -0.10 0.04 -0.10 0.13 0.09 0.09 0.05 0.06 0.09 0.01 0.02 0.20 -0.10 0.07 -0.01 0.11 0.11 0.13 -0.04 0.06 0.14 0.10 0.00 -0.02 -0.05 -0.05 -0.03 0.06 -0.04 0.16 -0.14 0.05 -0.22 0.18 0.13 0.13 0.04 0.07 0.12 0.06 0.02 0.32 -0.15 0.11 -0.05 0.11 0.22 -0.06 -0.11 0.18 -0.20 0.01 -0.11 0.01 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