Gaussian 09 GINC-KIMIK2076 CBGUSER 000056158 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1026999999999 0 1 AuxInfo=1/0/N:16,9,11,10,13,12,14,15,7,8,6,1,2,4,5,3/CRV:7.3,8.3,10.2,13.1,14.1,15.1/rA:31OO1OO1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s7s10;s6s11;s1s2s12;s3s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s7;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13720.inp" -scrdir="/scratch/" chk=000056158.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056158 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 9 10 10 10 11 11 11 12 12 13 13 16 16 16 14 28 14 15 16 15 8 8 13 15 12 26 27 10 11 17 18 12 19 20 13 21 22 14 23 24 25 29 30 31 1.3583 0.9809 1.2247 1.3724 1.4324 1.2297 1.2358 1.4985 1.4347 1.4061 1.4652 1.0195 1.0195 1.5322 1.5341 1.0967 1.0944 1.5344 1.0976 1.0982 1.526 1.0972 1.097 1.5189 1.0959 1.0959 1.0971 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 8 8 13 12 12 26 5 10 10 10 11 11 17 9 9 9 12 12 19 9 9 9 13 13 21 7 7 7 10 10 14 6 6 6 11 11 24 1 1 2 3 3 4 3 3 3 29 29 30 1 3 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 28 16 13 15 15 26 27 27 6 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 10 14 23 14 23 23 11 24 25 24 25 25 2 12 12 4 6 6 29 30 31 30 31 31 111.8997 116.0453 119.9554 117.2315 122.813 109.5664 109.5323 106.1 112.8095 114.2162 108.8241 108.8419 109.0876 108.1699 107.4955 112.7172 108.8955 108.545 109.5271 110.0834 106.8946 114.9 108.7787 108.6257 109.5966 108.0768 106.5349 109.2828 107.2887 108.5206 111.4628 110.922 109.252 113.0649 110.2796 108.3271 110.411 108.5334 105.9356 122.6963 112.2867 125.0062 123.138 113.3953 123.4666 110.2096 108.0886 110.2154 108.7347 110.7789 108.7452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 16 16 15 15 15 13 15 8 8 8 15 15 15 8 8 13 13 26 26 26 27 27 27 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 7 7 10 10 23 23 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 15 15 16 16 16 8 8 13 13 13 13 13 13 15 15 15 15 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 12 4 6 29 30 31 5 5 11 24 25 11 24 25 3 4 3 4 10 14 23 10 14 23 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 7 14 23 7 14 23 7 14 23 6 24 25 6 24 25 6 24 25 1 2 1 2 1 2 0.2334 179.0915 0.0041 179.9416 -61.1774 -179.8818 61.3978 -0.0536 179.9982 -89.949 34.2066 149.7209 89.9962 -145.8483 -30.334 0.0113 179.9486 -179.9352 0.0021 58.9544 179.9437 -62.1223 174.9542 -64.0564 53.8776 178.0903 56.334 -59.6943 55.9395 -65.8168 178.1549 -60.9282 177.3155 61.2872 -174.7171 62.0265 -53.5561 -52.7108 -175.9671 68.4502 63.9295 -59.3269 -174.9095 -179.6794 61.9053 -60.0736 -58.2812 -176.6965 61.3246 58.9754 -59.4399 178.5813 -61.8887 174.0277 58.3237 60.93 -63.1536 -178.8576 176.651 52.5673 -63.1367 147.7781 -33.3951 -92.6183 86.2086 30.3208 -150.8524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7189 LenP2D= 23499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00279 0.00319 0.00373 0.00416 0.00507 0.01126 0.01155 0.01214 0.01262 0.01560 0.02059 0.02248 0.03382 0.03432 0.03563 0.03635 0.04079 0.04469 0.04721 0.04804 0.04878 0.04991 0.05133 0.05447 0.06151 0.07056 0.08156 0.08589 0.08760 0.09685 0.10138 0.10801 0.11990 0.12408 0.12542 0.12959 0.14231 0.15098 0.16021 0.16043 0.16114 0.16236 0.18384 0.19187 0.21031 0.21754 0.22313 0.23126 0.23320 0.24613 0.25024 0.25036 0.25150 0.26547 0.27271 0.28526 0.29130 0.29538 0.30787 0.31696 0.32790 0.33604 0.33907 0.33951 0.33988 0.34007 0.34053 0.34069 0.34164 0.34336 0.34382 0.34468 0.35500 0.36704 0.39032 0.40029 0.40623 0.44060 0.44433 0.44839 0.50177 0.50848 0.51334 0.83959 0.89247 0.92383 RFO step: Lambda=-1.30982800D-07. 1 2 3 0.00127513 0.00000118 0.00000000 0.00000118 0.00000073 0.00000073 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 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 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 2.64415 1.88213 2.36509 2.60862 2.80719 2.36961 2.40522 2.70420 2.80788 2.68864 2.76510 1.92568 1.93145 2.91641 2.91911 2.09697 2.08704 2.95451 2.09365 2.09145 2.92454 2.09037 2.09589 2.89008 2.11767 2.08835 2.08239 2.08357 2.07530 2.08355 1.89884 1.99723 2.12580 2.05743 2.09927 2.02775 2.01857 2.02444 1.96461 1.94564 1.91201 1.91024 1.91150 1.92197 1.86052 2.01104 1.90797 1.93677 1.84590 1.90318 1.85015 1.99059 1.92339 1.91522 1.90936 1.85975 1.86010 1.93980 1.87220 1.98014 1.97601 1.86434 1.83067 1.97683 1.86134 1.85976 1.91504 1.93491 1.91347 2.12200 1.96856 2.19241 2.18494 1.95688 2.14136 1.92402 1.81855 1.92401 1.94331 1.91073 1.94181 -0.00933 -3.12958 0.01642 -3.12378 -1.05686 3.13956 1.05456 0.01862 3.12054 -1.41678 0.69149 2.73439 1.76541 -2.40950 -0.36660 0.08645 -3.05378 -3.09418 0.04877 1.31937 -2.79521 -0.78191 -2.50169 -0.33308 1.68022 3.12173 1.04647 -0.98803 1.00319 -1.07207 -3.10658 -1.03091 -3.10617 1.14251 -3.04737 1.08051 -0.96261 -0.92853 -3.08383 1.15623 1.11206 -1.04325 -3.08638 -2.73989 1.43474 -0.57144 -0.63047 -2.73903 1.53797 1.35243 -0.75613 -2.76231 -1.05950 -3.13711 1.03004 1.10338 -0.97423 -3.09027 3.10786 1.03026 -1.08578 -3.03601 0.12795 -0.88960 2.27436 1.13661 -1.98261 -0.00004 -0.00001 0.00001 -0.00003 -0.00006 0.00000 0.00007 -0.00003 -0.00001 -0.00003 -0.00013 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00007 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00009 -0.00003 0.00001 0.00025 0.00011 0.00012 -0.00005 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00006 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00003 0.00002 -0.00055 -0.00053 -0.00060 -0.00011 -0.00004 -0.00004 0.00002 -0.00005 0.00007 0.00004 0.00000 0.00001 -0.00002 -0.00008 0.00009 0.00000 0.00001 0.00001 -0.00004 0.00007 -0.00006 0.00000 -0.00008 -0.00020 -0.00005 0.00012 0.00016 0.00006 0.00005 -0.00005 0.00004 0.00002 0.00000 -0.00006 0.00008 -0.00001 -0.00007 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00014 -0.00002 0.00011 -0.00008 -0.00007 -0.00005 0.00002 0.00011 -0.00002 -0.00001 -0.00008 -0.00011 -0.00010 -0.00017 -0.00017 -0.00004 -0.00009 0.00004 0.00241 0.00237 0.00230 -0.00009 -0.00013 -0.00021 -0.00065 -0.00056 -0.00055 -0.00053 -0.00044 -0.00043 -0.00057 -0.00048 -0.00047 0.00020 0.00009 0.00011 0.00010 -0.00002 0.00000 0.00016 0.00005 0.00007 -0.00001 0.00022 -0.00001 -0.00005 0.00018 -0.00005 -0.00005 0.00018 -0.00005 -0.00031 -0.00028 -0.00022 -0.00023 -0.00020 -0.00014 -0.00023 -0.00020 -0.00014 0.00019 0.00008 0.00003 -0.00008 0.00031 0.00020 -0.00007 0.00002 0.00005 -0.00007 -0.00017 0.00002 0.00015 -0.00020 0.00001 -0.00006 -0.00024 -0.00013 -0.00013 0.00002 -0.00005 -0.00002 -0.00001 -0.00006 0.00002 -0.00003 0.00008 -0.00001 -0.00002 -0.00009 0.00001 -0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00003 0.00015 0.00011 -0.00014 0.00002 -0.00017 -0.00032 0.00008 0.00010 -0.00004 0.00009 -0.00003 0.00007 -0.00006 -0.00003 -0.00002 0.00008 -0.00002 0.00006 -0.00014 0.00005 0.00006 -0.00001 0.00006 -0.00018 0.00010 -0.00003 0.00015 -0.00008 0.00003 -0.00018 -0.00007 0.00016 -0.00007 0.00007 0.00002 -0.00018 0.00001 0.00016 -0.00005 0.00010 -0.00005 0.00006 -0.00005 0.00000 0.00008 0.00003 0.00012 -0.00002 -0.00021 0.00002 0.00011 0.00001 -0.00004 -0.00028 -0.00063 -0.00066 -0.00076 -0.00002 -0.00039 0.00000 -0.00022 0.00001 0.00038 0.00017 0.00040 -0.00009 -0.00033 -0.00045 -0.00069 0.00190 0.00171 0.00187 0.00137 0.00118 0.00134 0.00062 0.00049 0.00039 0.00050 0.00037 0.00027 0.00049 0.00037 0.00026 -0.00035 -0.00015 -0.00014 -0.00022 -0.00001 -0.00001 -0.00024 -0.00004 -0.00003 -0.00054 -0.00041 -0.00046 -0.00040 -0.00027 -0.00032 -0.00037 -0.00025 -0.00030 -0.00060 -0.00052 -0.00061 -0.00071 -0.00063 -0.00072 -0.00078 -0.00070 -0.00079 -0.00051 -0.00061 -0.00050 -0.00060 -0.00058 -0.00068 -0.00013 0.00000 0.00005 -0.00005 -0.00015 0.00001 0.00009 -0.00010 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00009 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00015 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00014 0.00006 -0.00011 0.00004 -0.00071 -0.00085 -0.00051 -0.00001 -0.00008 0.00006 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00010 -0.00004 -0.00002 -0.00006 0.00005 0.00007 0.00000 0.00002 -0.00011 0.00004 -0.00003 0.00007 -0.00028 -0.00002 -0.00006 0.00008 0.00022 -0.00002 0.00001 0.00006 -0.00016 0.00002 0.00010 0.00003 0.00009 -0.00012 0.00003 -0.00003 0.00000 0.00007 0.00005 0.00011 -0.00004 -0.00018 0.00000 0.00007 -0.00013 -0.00006 -0.00017 -0.00071 -0.00072 -0.00081 0.00000 -0.00029 -0.00002 -0.00022 -0.00007 0.00028 0.00007 0.00022 -0.00026 -0.00037 -0.00054 -0.00065 0.00431 0.00409 0.00417 0.00127 0.00105 0.00113 -0.00003 -0.00006 -0.00016 -0.00004 -0.00007 -0.00017 -0.00008 -0.00011 -0.00021 -0.00015 -0.00006 -0.00003 -0.00012 -0.00003 0.00000 -0.00008 0.00000 0.00003 -0.00054 -0.00018 -0.00047 -0.00045 -0.00009 -0.00037 -0.00043 -0.00006 -0.00035 -0.00091 -0.00080 -0.00083 -0.00094 -0.00083 -0.00086 -0.00101 -0.00090 -0.00093 -0.00031 -0.00053 -0.00047 -0.00068 -0.00027 -0.00048 2.64402 1.88213 2.36515 2.60857 2.80704 2.36962 2.40531 2.70410 2.80787 2.68859 2.76510 1.92566 1.93144 2.91639 2.91908 2.09695 2.08704 2.95441 2.09364 2.09144 2.92459 2.09036 2.09587 2.88994 2.11766 2.08833 2.08237 2.08359 2.07527 2.08356 1.89884 1.99737 2.12586 2.05733 2.09931 2.02704 2.01772 2.02393 1.96460 1.94556 1.91207 1.91023 1.91151 1.92199 1.86053 2.01102 1.90807 1.93673 1.84589 1.90312 1.85020 1.99066 1.92339 1.91524 1.90926 1.85980 1.86007 1.93987 1.87192 1.98012 1.97595 1.86442 1.83089 1.97680 1.86135 1.85983 1.91488 1.93493 1.91357 2.12203 1.96865 2.19229 2.18497 1.95685 2.14136 1.92410 1.81860 1.92412 1.94326 1.91055 1.94181 -0.00926 -3.12971 0.01635 -3.12395 -1.05757 3.13883 1.05375 0.01861 3.12026 -1.41680 0.69127 2.73432 1.76569 -2.40943 -0.36638 0.08619 -3.05415 -3.09472 0.04812 1.32368 -2.79112 -0.77774 -2.50042 -0.33203 1.68135 3.12170 1.04640 -0.98819 1.00315 -1.07215 -3.10674 -1.03098 -3.10628 1.14231 -3.04751 1.08045 -0.96264 -0.92864 -3.08386 1.15623 1.11197 -1.04325 -3.08635 -2.74043 1.43456 -0.57191 -0.63092 -2.73912 1.53760 1.35200 -0.75620 -2.76266 -1.06041 -3.13791 1.02921 1.10244 -0.97506 -3.09113 3.10685 1.02936 -1.08671 -3.03632 0.12743 -0.89007 2.27368 1.13635 -1.98309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000021 0.004993 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.604170e-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 1 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 9 10 10 10 11 11 11 12 12 13 13 16 16 16 14 28 14 15 16 15 8 8 13 15 12 26 27 10 11 17 18 12 19 20 13 21 22 14 23 24 25 29 30 31 1.3992 0.996 1.2516 1.3804 1.4855 1.2539 1.2728 1.431 1.4859 1.4228 1.4632 1.019 1.0221 1.5433 1.5447 1.1097 1.1044 1.5635 1.1079 1.1067 1.5476 1.1062 1.1091 1.5294 1.1206 1.1051 1.102 1.1026 1.0982 1.1026 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 15 8 8 13 12 12 26 5 10 10 10 11 11 17 9 9 9 12 12 19 9 9 9 13 13 21 7 7 7 10 10 14 6 6 6 11 11 24 1 1 2 3 3 4 3 3 3 29 29 30 1 3 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 28 16 13 15 15 26 27 27 6 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 10 14 23 14 23 23 11 24 25 24 25 25 2 12 12 4 6 6 29 30 31 30 31 31 108.7953 114.433 121.7995 117.8822 120.2791 116.1815 115.6554 115.992 112.5637 111.477 109.5503 109.4489 109.5207 110.1209 106.5999 115.224 109.3189 110.9689 105.7625 109.0441 106.006 114.0524 110.2022 109.7343 109.3985 106.556 106.5761 111.1424 107.2692 113.4538 113.2169 106.8189 104.8898 113.2639 106.6467 106.5566 109.7238 110.8622 109.6337 121.5818 112.79 125.6156 125.1877 112.1212 122.691 110.2384 104.1953 110.2375 111.3433 109.4767 111.2573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 28 16 16 15 15 15 13 15 8 8 8 15 15 15 8 8 13 13 26 26 26 27 27 27 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 7 7 10 10 23 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 14 14 15 15 16 16 16 8 8 13 13 13 13 13 13 15 15 15 15 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 12 4 6 29 30 31 5 5 11 24 25 11 24 25 3 4 3 4 10 14 23 10 14 23 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 7 14 23 7 14 23 7 14 23 6 24 25 6 24 25 6 24 25 1 2 1 2 1 -0.5348 -179.3119 0.9405 -178.9794 -60.5535 179.8833 60.4219 1.0667 178.7939 -81.1756 39.6195 156.6692 101.1507 -138.0542 -21.0045 4.9533 -174.9689 -177.2834 2.7944 75.5942 -160.1536 -44.8002 -143.3363 -19.0841 96.2693 178.8621 59.9581 -56.6102 57.4786 -61.4254 -177.9937 -59.0666 -177.9706 65.4611 -174.6013 61.9086 -55.1537 -53.2006 -176.6907 66.247 63.7162 -59.774 -176.8363 -156.984 82.2045 -32.7412 -36.1234 -156.9349 88.1194 77.4883 -43.3232 -158.2689 -60.7049 -179.743 59.0169 63.219 -55.8191 -177.0592 178.0675 59.0294 -62.2108 -173.9504 7.3311 -50.9703 130.3112 65.1231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1026999999999 AuxInfo=1/0/N:16,9,11,10,13,12,14,15,7,8,6,1,2,4,5,3/CRV:7.3,8.3,10.2,13.1,14.1,15.1/rA:31OO1OO1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s7s10;s6s11;s1s2s12;s3s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s7;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267617 0.000000 4.894552 6.200798 0.000000 3.935585 5.718165 2.289278 0.000000 6.764371 7.187145 3.868930 4.597529 0.000000 5.044004 6.076482 2.322315 2.323013 2.282196 0.000000 3.551104 2.771173 7.660186 6.454879 7.938095 6.809112 0.000000 6.007479 6.680736 2.637748 3.637815 1.235800 1.498477 7.698136 0.000000 3.162954 3.919760 4.424768 3.170688 4.497764 3.069577 3.825078 4.167371 0.000000 3.243387 3.255893 5.784237 4.602944 5.604598 4.515834 2.446673 5.432962 1.532152 0.000000 4.623128 5.182712 4.482499 3.547559 3.363051 2.470329 5.021081 3.374368 1.534065 2.574693 0.000000 2.391037 2.437477 6.273384 4.992665 6.850367 5.490369 1.465202 6.483865 2.553001 1.534438 3.937437 0.000000 5.278119 6.235474 3.677359 2.867370 2.695956 1.434724 6.360943 2.539856 2.579386 3.948193 1.525983 5.129421 0.000000 1.358314 1.224688 5.689423 4.819216 6.833132 5.438246 2.403490 6.280315 3.050667 2.523340 4.478663 1.518931 5.476846 0.000000 4.404787 5.832377 1.372399 1.229708 3.546674 1.406116 6.829314 2.480100 3.325984 4.796150 3.343200 5.408555 2.494402 5.123413 0.000000 4.879936 6.435819 1.432387 2.685908 5.300461 3.632503 8.076010 4.067603 5.225552 6.500099 5.591859 6.681049 4.869242 5.917233 2.379393 0.000000 3.171600 4.438113 4.542971 2.781220 5.110797 3.341270 4.100701 4.673628 1.096690 2.152803 2.157874 2.752912 2.771096 3.366656 3.322168 5.163595 0.000000 2.601281 3.441893 3.648274 2.788758 4.307551 2.781491 4.128252 3.750882 1.094414 2.151350 2.144337 2.791564 2.841044 2.695665 2.778819 4.385568 1.766954 0.000000 4.177555 4.205219 6.574354 5.203979 6.021416 5.046890 2.677229 6.007098 2.154413 1.097623 2.785597 2.164532 4.189947 3.467796 5.463941 7.344245 2.509370 3.053270 0.000000 3.708262 3.091737 5.975153 5.185041 5.388580 4.701789 2.691468 5.337292 2.150291 1.098172 2.806203 2.172038 4.254827 2.768944 5.138875 6.791176 3.052602 2.472916 1.763902 0.000000 4.961836 5.095330 4.678679 4.242531 2.932568 2.741744 5.179787 3.158840 2.154236 2.828194 1.097154 4.252224 2.157646 4.634919 3.773895 5.885926 3.056944 2.454503 3.146603 2.614865 0.000000 5.304998 5.787271 5.495564 4.338593 4.050541 3.387651 5.090493 4.270250 2.152173 2.760815 1.097037 4.188216 2.137992 5.040036 4.284582 6.582817 2.528782 3.044552 2.519769 3.078357 1.758504 0.000000 2.478515 3.249679 6.406983 4.804925 7.294666 5.684165 2.089930 6.855163 2.817682 2.180910 4.242711 1.095867 5.256072 2.146102 5.453208 6.687272 2.568816 3.167417 2.521503 3.086359 4.794023 4.404312 0.000000 6.345623 7.161356 4.364776 3.826435 2.382823 2.085483 7.174947 2.665081 3.515249 4.732775 2.167014 6.037755 1.095861 6.462348 3.332005 5.644077 3.753829 3.846217 4.823592 4.925670 2.518972 2.428255 6.200650 0.000000 5.308976 6.580061 3.931560 2.539927 3.683249 2.062060 6.497401 3.390607 2.802072 4.200103 2.143990 5.212462 1.097148 5.664237 2.610909 4.911324 2.545845 3.191614 4.333616 4.749687 3.054528 2.469024 5.107178 1.750673 0.000000 4.345312 3.765146 8.207781 6.839789 8.193415 7.121233 1.019484 8.060975 4.064777 2.633824 5.096712 2.046137 6.475475 3.303215 7.255017 8.700370 4.254489 4.600233 2.425079 2.977492 5.322614 4.944696 2.389957 7.204103 6.549816 0.000000 3.636991 2.929891 8.160510 6.913366 8.789595 7.524283 1.019549 8.458728 4.583087 3.338060 5.889995 2.045775 7.152560 2.627463 7.388162 8.416384 4.715667 4.786273 3.593691 3.648298 6.103940 5.994570 2.338011 8.022526 7.209264 1.629515 0.000000 0.980945 2.388792 4.776432 4.219638 6.991175 5.330840 4.290250 6.141113 3.898768 4.063824 5.260121 3.263869 5.795271 1.949672 4.565292 4.582934 3.988296 3.133740 5.059269 4.362698 5.490289 6.047609 3.437216 6.856618 5.893415 5.164887 4.296982 0.000000 3.964533 5.594075 2.081331 2.684595 5.783298 3.979188 7.322084 4.582906 4.879084 5.999185 5.534411 5.962727 5.081122 5.080718 2.678894 1.094217 4.795681 3.978692 6.901538 6.324541 5.850958 6.521778 5.953078 5.989459 5.096962 8.005828 7.572607 3.585216 0.000000 5.625728 6.984158 2.054071 3.757735 5.706268 4.376379 8.863994 4.482640 6.128751 7.349052 6.438855 7.517122 5.714971 6.620914 3.286445 1.093205 6.167284 5.218423 8.241666 7.530366 6.601330 7.467350 7.602701 6.406857 5.863667 9.544932 9.188432 5.182420 1.777869 0.000000 5.425485 7.201830 2.081342 2.687650 5.784294 3.980860 8.611341 4.583682 5.653447 7.003024 5.976658 7.176081 5.083820 6.549757 2.680539 1.094138 5.397942 4.957241 7.752715 7.423212 6.422424 6.877052 7.029621 5.815835 4.910947 9.165771 8.926745 5.225258 1.801085 1.777922 0.000000 0.7076128 0.2830955 0.2330737 -14.14435 -14.08007 -13.97944 -10.07104 -10.03265 -9.95941 -9.94758 -9.94567 -9.90468 -9.90267 -9.89243 -1.10124 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85941 0.95222 0.86823 1.20111 1.05623 1.21886 0.42771 0.25290 0.42586 1.13250 0.85917 0.97835 0.83248 1.08218 1.24809 1.06190 0.36135 0.42355 0.20875 1.13228 0.85940 0.94767 0.86439 1.24869 0.99188 1.21707 0.42993 0.14595 0.39465 1.13248 0.85918 0.97327 0.85098 1.05828 1.27894 1.06097 0.33706 0.40801 0.27740 1.13269 0.85889 0.99304 0.91296 1.08760 1.01571 1.21301 0.37537 0.18493 0.40167 1.15940 0.83073 0.84530 0.71967 1.06736 0.96575 0.98663 0.32995 0.09317 0.17571 1.15943 0.83090 0.84635 0.82334 0.90092 0.95905 1.19529 0.15688 0.16386 0.49987 1.16074 0.82929 0.98762 0.87317 0.78413 1.00375 0.83125 0.20334 0.03218 0.17125 1.17422 0.81423 0.72301 0.61553 0.85682 0.89600 0.93322 0.03052 0.09316 0.20431 1.17426 0.81414 0.72546 0.62770 0.86487 0.87137 0.94118 0.06558 0.13084 0.20223 1.17425 0.81419 0.72535 0.60551 0.85081 0.89865 0.93064 0.02218 0.13954 0.20738 1.17429 0.81410 0.73401 0.57942 0.82849 0.87310 0.92158 0.01140 0.09675 0.16691 1.17420 0.81424 0.72980 0.64533 0.90710 0.86381 0.91218 0.11527 0.13747 0.17366 1.17460 0.81387 0.81091 0.21759 0.74730 0.84618 0.86732 0.16736 0.12327 0.10567 1.17442 0.81438 0.80329 0.10762 0.81309 0.85323 0.83734 0.12822 0.03545 0.10963 1.17429 0.81434 0.75211 0.65588 0.98545 0.69884 0.97936 0.19396 0.05954 0.19326 0.51663 0.26794 0.52153 0.26714 0.51750 0.28301 0.51278 0.24330 0.51651 0.25455 0.51658 0.27862 0.51984 0.24075 0.51019 0.22823 0.51012 0.23680 0.51062 0.23112 0.51112 0.22686 0.47867 0.14608 0.51476 0.25368 0.51486 0.24076 0.51402 0.24361 0.1747 1.2984 -3.9775 4.1877 -99.1881 -79.7607 -104.4637 -7.0185 -8.6169 8.6614 -4.7173 14.7101 -9.9929 -7.0185 -8.6169 8.6614 12.5290 57.4356 1.7655 -11.7519 23.1637 -92.3506 -12.4153 -8.5712 -0.3830 -4.6087 -3845.2688 -1287.7888 -498.6723 -29.6315 -214.7971 -43.0472 41.5196 -22.5488 -8.7435 -833.1377 -836.7151 -336.3665 49.6052 15.4589 -11.8198 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 0 218.1026999999999 AuxInfo=1/0/N:16,9,11,10,13,12,14,15,7,8,6,1,2,4,5,3/CRV:7.3,8.3,10.2,13.1,14.1,15.1/rA:31OO1OO1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s7s10;s6s11;s1s2s12;s3s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s7;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314840 0.000000 5.135053 7.443095 0.000000 5.076898 7.149841 2.339427 0.000000 5.917183 7.837213 3.883314 4.596617 0.000000 4.964731 7.080071 2.325727 2.350278 2.250668 0.000000 3.671510 2.723505 7.930318 6.905018 7.811755 6.925999 0.000000 5.415199 7.538027 2.614152 3.611331 1.272789 1.431001 7.701326 0.000000 3.087683 4.595411 4.501312 3.506553 4.302721 3.099808 3.856894 4.043124 0.000000 2.935628 3.640632 5.901093 4.993851 5.354507 4.550155 2.497142 5.299058 1.543300 0.000000 4.368020 5.889027 4.578480 3.741590 3.239554 2.533643 5.016930 3.331561 1.544726 2.552182 0.000000 2.440208 2.476824 6.477516 5.551943 6.640032 5.600466 1.463227 6.393944 2.623494 1.563458 3.979156 0.000000 5.248880 7.079053 3.715605 2.858882 2.703869 1.485869 6.368454 2.548813 2.594213 3.951125 1.547600 5.213400 0.000000 1.399225 1.251554 6.363613 5.944510 6.790378 5.892138 2.410110 6.450306 3.371585 2.582356 4.721739 1.529365 5.861893 0.000000 4.879380 7.096462 1.380425 1.253943 3.549584 1.422765 7.125233 2.444646 3.493284 4.999015 3.482544 5.718159 2.522681 5.913390 0.000000 5.634856 7.880484 1.485502 2.737215 5.367562 3.679014 8.515533 4.097537 5.414338 6.764643 5.761548 7.063538 4.930756 6.868784 2.410121 0.000000 3.594798 5.031072 4.579488 3.054729 4.983100 3.374784 4.036425 4.574371 1.109670 2.181582 2.182451 2.857410 2.793534 3.803084 3.438216 5.276531 0.000000 2.381824 4.318863 3.753579 3.231334 4.091284 2.818847 4.268784 3.605483 1.104416 2.176363 2.186245 2.865874 2.881801 3.098627 3.006096 4.633082 1.775202 0.000000 4.003634 4.386033 6.677943 5.503272 5.854646 5.102116 2.524118 5.931807 2.177282 1.107912 2.789658 2.147781 4.206317 3.457988 5.633355 7.557903 2.518815 3.088876 0.000000 3.012652 3.579154 6.176514 5.637312 5.115268 4.770753 2.890052 5.233890 2.197534 1.106749 2.788175 2.190550 4.270769 2.705304 5.411743 7.166343 3.108191 2.565401 1.768776 0.000000 4.394396 5.861553 4.830552 4.496415 2.734119 2.815649 5.271476 3.121089 2.188601 2.818699 1.106177 4.290489 2.180797 4.794594 3.964785 6.136874 3.101302 2.527811 3.175057 2.601418 0.000000 5.137440 6.355776 5.573635 4.454284 3.992277 3.449549 5.013692 4.266355 2.184780 2.758739 1.109097 4.234249 2.145547 5.236930 4.383233 6.714309 2.558966 3.100517 2.535449 3.061632 1.775878 0.000000 2.688483 3.094042 6.148002 4.969248 6.861105 5.475106 2.168430 6.446842 2.656983 2.171199 4.142317 1.120625 5.133601 2.115547 5.348700 6.552597 2.460255 2.863940 2.646275 3.063875 4.686129 4.422565 0.000000 6.192618 7.966531 4.358896 3.748325 2.416513 2.090421 7.178080 2.674343 3.536947 4.732812 2.184196 6.114673 1.105108 6.780366 3.303839 5.652772 3.809646 3.871700 4.861904 4.905498 2.487167 2.465063 6.127155 0.000000 5.611467 7.399273 3.907527 2.397981 3.721583 2.086929 6.484344 3.387724 2.856143 4.251668 2.196362 5.355490 1.101952 6.153539 2.557106 4.878069 2.606286 3.255795 4.383972 4.809125 3.101467 2.501923 5.064782 1.803863 0.000000 4.507849 3.694916 8.374462 7.091863 8.241529 7.257527 1.019027 8.152098 4.162836 2.904044 5.233354 2.120192 6.538052 3.329184 7.448138 8.936844 4.138918 4.758647 2.561567 3.477926 5.628574 5.042544 2.474507 7.317892 6.520610 0.000000 3.840397 2.267738 8.510065 7.629215 8.533607 7.685851 1.022077 8.389541 4.686427 3.351090 5.901550 2.116761 7.246444 2.450912 7.819890 9.017330 4.896882 4.933862 3.509425 3.573460 6.073786 5.974046 2.764659 8.076879 7.393783 1.730880 0.000000 0.995979 2.378792 5.450283 5.730830 6.371635 5.569511 4.368351 5.837832 4.025916 3.862923 5.213018 3.299004 6.026165 1.961583 5.429948 5.855822 4.557724 3.222497 4.930506 3.777909 5.118037 6.033834 3.573495 6.936372 6.445795 5.271184 4.342421 0.000000 4.985738 7.134939 2.134378 2.717387 5.871319 4.028161 7.829580 4.635702 5.087423 6.321827 5.721942 6.401850 5.122525 6.165053 2.704578 1.102578 4.862148 4.279257 7.140876 6.805107 6.169254 6.656305 5.807647 5.995057 4.997148 8.251706 8.270560 5.204324 0.000000 6.091281 8.329068 2.052533 3.800543 5.733117 4.378186 9.238970 4.474108 6.227778 7.514468 6.546676 7.781663 5.747978 7.406869 3.286115 1.098204 6.208892 5.350865 8.376361 7.804813 6.781634 7.552785 7.344268 6.392883 5.822200 9.738716 9.671922 6.146426 1.817449 0.000000 6.506232 8.720965 2.134358 2.726723 5.813753 4.017015 9.118978 4.576233 5.916841 7.343649 6.156995 7.691617 5.133303 7.661853 2.703597 1.102565 5.622970 5.285177 8.030092 7.838142 6.651129 7.010001 7.088937 5.782145 4.889613 9.439756 9.681636 6.813161 1.800553 1.816507 0.000000 0.7098642 0.2435041 0.2151890 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7096 LenP2D= 23024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.38D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -852.632764487836 -852.645354892841 -0.012590405004 -850.505129005860 2.140225886981 -852.733239486935 -2.228110481075 -853.051529729789 -0.318290242854 -853.067151592852 -0.015621863063 -853.096218141899 -0.029066549047 -853.104500892037 -0.008282750139 -853.105284662021 -0.000783769984 -853.105413428492 -0.000128766471 -853.105423735238 -0.000010306746 -853.105436116781 -0.000012381543 -853.105441153476 -0.000005036695 -853.105443189321 -0.000002035844 -853.105366070714 0.000077118606 -853.105366100127 -0.000000029413 -853.105366165239 -0.000000065112 -853.105366241152 -0.000000075913 -853.105366245075 -0.000000003924 -853.105366245965 -0.000000000889 -853.105366246060 -0.000000000096 -853.105366246035 0.000000000025 -853.105366246 22 8.502520860778e+02 -4.330022892099e+03 1.461014647405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.87367802e-02 5.10826119e-01 -1.56486577e+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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015517082 0.012754729 -0.026838734 0.011427995 0.006688933 0.035993848 -0.011970810 -0.020994146 0.020713791 0.018371089 0.006710384 -0.032649953 -0.001520794 -0.027350077 0.004351887 -0.020747929 0.006103535 0.026055106 0.010617907 -0.005681432 0.000064227 0.005170226 0.031279023 -0.010781256 -0.003412744 0.000283514 -0.003787491 -0.012712101 -0.000291503 0.003008430 0.011602230 -0.006037194 0.005785142 0.007011084 -0.003046571 0.000183228 0.010192185 -0.006270162 -0.021534610 0.001767181 -0.019603338 -0.010657394 -0.011080229 -0.004102547 0.015738025 0.001481988 0.018750491 -0.004456461 -0.001921678 0.005285101 -0.005191887 -0.001067823 0.007430835 0.001433247 0.004715110 -0.004960340 -0.004659172 0.005731196 -0.000430912 0.005586601 -0.001053446 -0.003737336 0.006392561 0.000068388 -0.007091344 -0.003981565 -0.013328966 0.006449694 -0.010042611 -0.005435958 -0.003025016 0.006563068 -0.000328712 0.003890251 -0.005252963 0.000294713 -0.012578837 -0.001216883 0.009682980 0.007946151 0.005858342 -0.001493367 0.008262909 0.008720301 0.006118541 0.003208718 -0.004071496 -0.003678272 -0.002710627 0.005836988 0.001017097 0.002867113 -0.007162314 0.035993848 0.011388170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.126360089733 -853.126399276439 -0.000039186707 -853.126397003141 0.000002273299 -853.126399646402 -0.000002643261 -853.126399815355 -0.000000168953 -853.126399848717 -0.000000033362 -853.126399858066 -0.000000009349 -853.126399858461 -0.000000000395 -853.126399858535 -0.000000000074 -853.126399858563 -0.000000000028 -853.126399859 10 8.493884433123e+02 -4.276130399058e+03 1.434691167691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.827537 -18.821560 -18.809501 -18.779638 -18.777525 -14.135031 -14.089217 -13.974227 -10.075496 -10.045565 -9.965517 -9.956825 -9.950179 -9.907238 -9.901291 -9.893731 -1.072154 -1.037842 -1.028205 -0.957557 -0.947259 -0.889800 -0.812752 -0.738343 -0.701121 -0.682132 -0.658881 -0.630885 -0.594062 -0.551787 -0.531363 -0.510129 -0.492454 -0.478876 -0.465875 -0.452002 -0.435262 -0.430681 -0.421455 -0.417653 -0.414232 -0.404418 -0.394162 -0.391586 -0.381592 -0.377327 -0.368904 -0.354074 -0.346129 -0.340545 -0.329850 -0.326033 -0.307525 -0.299132 -0.288284 -0.285106 -0.275413 -0.258352 -0.255439 -0.244273 -0.207416 -0.179243 -0.128783 -0.059738 -0.031824 0.018738 0.028591 0.064790 0.069544 0.078746 0.088858 0.093785 0.103104 0.112930 0.115500 0.125721 0.135475 0.142172 0.144920 0.152360 0.161296 0.162038 0.163515 0.176694 0.177584 0.182500 0.191728 0.202593 0.209774 0.216178 0.225829 0.229614 0.240325 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15.959338 15.957729 15.957719 15.957312 15.957536 2.475594 2.491400 2.508199 2.783660 2.846571 2.267552 1.773419 1.465210 1.569675 1.955848 1.838788 1.839416 1.659780 1.695503 1.510198 1.741918 1.795502 1.277209 1.666493 1.687378 1.770544 1.456314 1.824359 1.509624 1.972281 1.516257 1.453999 1.563086 1.648576 1.551029 1.455242 1.878770 1.940122 1.552486 1.856950 1.586053 1.473417 1.368841 1.484801 2.101667 2.310223 2.226258 2.332601 2.390527 2.580268 1.651424 2.541086 2.300093 2.478603 2.151454 1.590380 1.822501 2.060195 1.556438 1.674397 1.384498 1.366903 1.653367 1.961872 1.470002 1.912385 1.306145 1.332144 1.515375 1.138353 1.296747 1.277177 1.563069 1.526681 1.742295 1.572276 2.197712 1.413909 1.943423 1.668910 1.441343 1.449717 1.561368 1.827864 1.548642 1.659741 1.976901 2.393640 1.352255 1.581014 1.667248 2.136680 2.038237 2.015621 2.066393 1.869037 2.013573 1.798094 1.880145 2.056154 1.978631 2.099860 1.976909 2.512528 2.878005 2.150304 2.177272 2.506136 2.597772 2.058550 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-0.000035157 -0.000077085 -0.000025147 0.000026389 -0.000014227 -0.000068772 0.000063761 0.000001580 0.000001149 0.000007968 0.000001312 -0.000005015 0.000001070 -0.000007520 -0.000003945 -0.000004720 -0.000000479 0.000007714 -0.000002236 -0.000007782 0.000004122 -0.000000464 -0.000001324 0.000002819 0.000012897 -0.000005408 -0.000014772 -0.000017410 0.000026694 0.000008059 0.000001719 0.000006985 0.000010340 0.000005805 -0.000015520 0.000048469 0.000039026 -0.000058521 -0.000019750 -0.000010977 0.000004702 -0.000009948 -0.000008644 -0.000001672 0.000014291 -0.000004598 0.000006920 -0.000000203 -0.000011985 0.000014260 0.000015094 -0.000007876 218.1026999999999 AuxInfo=1/0/N:16,9,11,10,13,12,14,15,7,8,6,1,2,4,5,3/CRV:7.3,8.3,10.2,13.1,14.1,15.1/rA:31OO1OO1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s7s10;s6s11;s1s2s12;s3s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s7;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000056158 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H15N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1026999999999 0 1 AuxInfo=1/0/N:16,9,11,10,13,12,14,15,7,8,6,1,2,4,5,3/CRV:7.3,8.3,10.2,13.1,14.1,15.1/rA:31OO1OO1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s7s10;s6s11;s1s2s12;s3s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s7;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14731.inp" -scrdir="/scratch/" chk=000056158-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 000056158 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000048 0.106850 0.031055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.890457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.9244092200 190 444 190 62 62 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 31 31 31 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 0 218.1026999999999 AuxInfo=1/0/N:16,9,11,10,13,12,14,15,7,8,6,1,2,4,5,3/CRV:7.3,8.3,10.2,13.1,14.1,15.1/rA:31OO1OO1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s7s10;s6s11;s1s2s12;s3s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s7;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314840 0.000000 5.135052 7.443095 0.000000 5.076899 7.149841 2.339427 0.000000 5.917183 7.837213 3.883313 4.596616 0.000000 4.964731 7.080071 2.325726 2.350278 2.250668 0.000000 3.671510 2.723505 7.930318 6.905019 7.811755 6.926000 0.000000 5.415200 7.538027 2.614152 3.611331 1.272788 1.431001 7.701327 0.000000 3.087683 4.595411 4.501312 3.506553 4.302721 3.099807 3.856895 4.043124 0.000000 2.935628 3.640632 5.901093 4.993851 5.354507 4.550155 2.497143 5.299058 1.543300 0.000000 4.368020 5.889027 4.578479 3.741590 3.239554 2.533643 5.016931 3.331561 1.544726 2.552182 0.000000 2.440208 2.476824 6.477516 5.551943 6.640031 5.600466 1.463228 6.393944 2.623494 1.563458 3.979156 0.000000 5.248880 7.079052 3.715605 2.858882 2.703869 1.485869 6.368454 2.548813 2.594212 3.951124 1.547599 5.213399 0.000000 1.399225 1.251554 6.363613 5.944510 6.790378 5.892138 2.410110 6.450306 3.371586 2.582356 4.721740 1.529366 5.861892 0.000000 4.879380 7.096462 1.380424 1.253943 3.549584 1.422765 7.125234 2.444647 3.493284 4.999015 3.482544 5.718159 2.522681 5.913390 0.000000 5.634856 7.880483 1.485502 2.737215 5.367562 3.679014 8.515533 4.097537 5.414337 6.764642 5.761547 7.063537 4.930755 6.868784 2.410120 0.000000 3.594798 5.031071 4.579487 3.054729 4.983099 3.374784 4.036426 4.574371 1.109669 2.181581 2.182451 2.857409 2.793534 3.803084 3.438217 5.276530 0.000000 2.381824 4.318863 3.753578 3.231334 4.091283 2.818847 4.268785 3.605483 1.104416 2.176363 2.186245 2.865874 2.881800 3.098627 3.006095 4.633081 1.775202 0.000000 4.003634 4.386033 6.677943 5.503273 5.854646 5.102116 2.524119 5.931807 2.177283 1.107912 2.789659 2.147780 4.206318 3.457988 5.633356 7.557903 2.518815 3.088877 0.000000 3.012652 3.579154 6.176514 5.637313 5.115268 4.770754 2.890052 5.233890 2.197535 1.106749 2.788176 2.190550 4.270768 2.705304 5.411744 7.166343 3.108191 2.565402 1.768776 0.000000 4.394397 5.861554 4.830552 4.496416 2.734119 2.815649 5.271477 3.121088 2.188602 2.818699 1.106177 4.290490 2.180796 4.794595 3.964786 6.136874 3.101302 2.527812 3.175057 2.601419 0.000000 5.137440 6.355777 5.573635 4.454285 3.992276 3.449549 5.013693 4.266355 2.184781 2.758739 1.109097 4.234249 2.145547 5.236930 4.383233 6.714308 2.558966 3.100517 2.535450 3.061632 1.775877 0.000000 2.688483 3.094043 6.148002 4.969248 6.861104 5.475105 2.168431 6.446842 2.656983 2.171198 4.142317 1.120625 5.133601 2.115547 5.348700 6.552597 2.460254 2.863940 2.646275 3.063875 4.686129 4.422565 0.000000 6.192618 7.966531 4.358895 3.748326 2.416512 2.090421 7.178081 2.674342 3.536947 4.732811 2.184196 6.114672 1.105108 6.780366 3.303840 5.652772 3.809646 3.871700 4.861905 4.905498 2.487167 2.465063 6.127154 0.000000 5.611467 7.399272 3.907527 2.397982 3.721582 2.086929 6.484345 3.387723 2.856143 4.251667 2.196361 5.355489 1.101952 6.153538 2.557106 4.878069 2.606286 3.255795 4.383973 4.809124 3.101466 2.501922 5.064781 1.803863 0.000000 4.507849 3.694917 8.374462 7.091863 8.241529 7.257528 1.019028 8.152099 4.162837 2.904044 5.233355 2.120193 6.538052 3.329185 7.448139 8.936843 4.138918 4.758648 2.561568 3.477926 5.628575 5.042545 2.474507 7.317893 6.520610 0.000000 3.840396 2.267738 8.510065 7.629215 8.533606 7.685851 1.022076 8.389541 4.686427 3.351090 5.901550 2.116761 7.246443 2.450912 7.819890 9.017330 4.896882 4.933862 3.509424 3.573459 6.073786 5.974046 2.764659 8.076879 7.393782 1.730880 0.000000 0.995979 2.378793 5.450282 5.730830 6.371635 5.569510 4.368352 5.837832 4.025916 3.862923 5.213018 3.299005 6.026164 1.961583 5.429948 5.855821 4.557723 3.222497 4.930506 3.777909 5.118037 6.033835 3.573496 6.936372 6.445795 5.271185 4.342422 0.000000 4.985738 7.134939 2.134378 2.717387 5.871318 4.028161 7.829580 4.635702 5.087423 6.321827 5.721941 6.401850 5.122525 6.165053 2.704577 1.102577 4.862148 4.279256 7.140877 6.805108 6.169255 6.656305 5.807647 5.995057 4.997148 8.251707 8.270560 5.204324 0.000000 6.091281 8.329068 2.052534 3.800544 5.733116 4.378186 9.238970 4.474108 6.227777 7.514468 6.546676 7.781663 5.747979 7.406869 3.286115 1.098205 6.208893 5.350864 8.376362 7.804813 6.781634 7.552785 7.344268 6.392883 5.822201 9.738716 9.671922 6.146425 1.817449 0.000000 6.506233 8.720965 2.134359 2.726723 5.813752 4.017015 9.118979 4.576234 5.916841 7.343649 6.156995 7.691617 5.133304 7.661854 2.703597 1.102566 5.622971 5.285177 8.030093 7.838143 6.651130 7.010001 7.088938 5.782146 4.889614 9.439757 9.681636 6.813161 1.800553 1.816508 0.000000 C8H15N3O5 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 0 218.1026999999999 AuxInfo=1/0/N:16,9,11,10,13,12,14,15,7,8,6,1,2,4,5,3/CRV:7.3,8.3,10.2,13.1,14.1,15.1/rA:31OO1OO1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s7s10;s6s11;s1s2s12;s3s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s7;s7;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7098642 0.2435041 0.2151890 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= 8001 NPrTT= 40851 LenC2= 7096 LenP2D= 23024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.38D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -852.653534488885 -852.666377361710 -0.012842872825 -850.494940408883 2.171436952827 -852.722399211632 -2.227458802749 -853.068813465316 -0.346414253684 -853.101363408086 -0.032549942770 -853.123843538627 -0.022480130542 -853.125903382430 -0.002059843803 -853.126048436754 -0.000145054323 -853.126189691191 -0.000141254437 -853.126202930011 -0.000013238820 -853.126215280902 -0.000012350891 -853.126220379610 -0.000005098708 -853.126349711199 -0.000129331589 -853.126349086409 0.000000624789 -853.126349936442 -0.000000850032 -853.126349926948 0.000000009494 -853.126349966072 -0.000000039124 -853.126349979490 -0.000000013417 -853.126349979850 -0.000000000360 -853.126349979869 -0.000000000019 -853.126349979862 0.000000000006 -853.126349980 22 8.493886811783e+02 -4.276130936470e+03 1.434691496092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122618. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.27D-15 1.04D-09 XBig12= 2.10D+02 5.98D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.27D-15 1.04D-09 XBig12= 1.68D+02 3.85D+00. 93 vectors produced by pass 2 Test12= 8.27D-15 1.04D-09 XBig12= 7.23D-01 8.41D-02. 93 vectors produced by pass 3 Test12= 8.27D-15 1.04D-09 XBig12= 3.73D-04 2.00D-03. 60 vectors produced by pass 4 Test12= 8.27D-15 1.04D-09 XBig12= 2.77D-08 1.48D-05. 7 vectors produced by pass 5 Test12= 8.27D-15 1.04D-09 XBig12= 1.86D-12 1.08D-07. 1 vectors produced by pass 6 Test12= 8.27D-15 1.04D-09 XBig12= 4.98D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.761 -4.377 131.864 -8.028 -2.175 116.563 200.229 -1.214 225.598 -23.319 -32.939 260.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1573.800S 2017-05-24T17:35:49.000+02:00 -18.82753 -18.82156 -18.80950 -18.77962 -18.77752 -14.13503 -14.08921 -13.97422 -10.07548 -10.04556 -9.96551 -9.95682 -9.95018 -9.90724 -9.90129 -9.89373 -1.07215 -1.03784 -1.02820 -0.95755 -0.94726 -0.88980 -0.81275 -0.73834 -0.70112 -0.68213 -0.65888 -0.63088 -0.59406 -0.55179 -0.53136 -0.51013 -0.49245 -0.47887 -0.46587 -0.45200 -0.43526 -0.43068 -0.42145 -0.41765 -0.41423 -0.40441 -0.39416 -0.39158 -0.38159 -0.37732 -0.36890 -0.35407 -0.34613 -0.34055 -0.32985 -0.32603 -0.30752 -0.29913 -0.28829 -0.28510 -0.27541 -0.25835 -0.25543 -0.24427 -0.20741 -0.17924 -0.12878 -0.05974 -0.03182 0.01875 0.02859 0.06479 0.06955 0.07875 0.08886 0.09379 0.10310 0.11293 0.11550 0.12572 0.13548 0.14217 0.14492 0.15235 0.16130 0.16204 0.16352 0.17669 0.17758 0.18250 0.19174 0.20260 0.20979 0.21619 0.22583 0.22962 0.24033 0.24954 0.25973 0.26751 0.27962 0.28346 0.29538 0.30486 0.30903 0.31412 0.32641 0.33665 0.34578 0.36080 0.38135 0.38843 0.39668 0.40765 0.41756 0.42553 0.43425 0.44912 0.45579 0.47295 0.48004 0.48559 0.49182 0.50053 0.52174 0.52794 0.56148 0.58373 0.59237 0.60797 0.61636 0.62997 0.64605 0.65301 0.69410 0.71554 0.72799 0.75330 0.75835 0.77266 0.78814 0.79785 0.80473 0.81968 0.84201 0.85681 0.86196 0.86717 0.88242 0.91999 0.93154 0.95950 0.96475 0.99209 1.01782 1.02490 1.03269 1.03630 1.03969 1.07301 1.08786 1.09301 1.12070 1.13248 1.16873 1.21498 1.23237 1.26386 1.32419 1.34791 1.41630 1.43914 1.47166 1.58254 1.64789 1.65715 1.68638 1.70543 22.32373 22.38144 22.48600 22.50196 22.56979 22.61547 22.65821 22.68103 31.29260 31.44433 31.49057 41.44288 41.45688 41.48664 41.51683 41.52717 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 O O O O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.415728 -0.241790 -0.244261 -0.256838 -0.219697 -0.171873 -0.655300 0.103280 -0.372733 -0.378986 -0.360069 -0.107845 -0.437321 0.156327 0.354934 -0.495772 0.196975 0.251004 0.208912 0.219238 0.235653 0.202707 0.218643 0.252620 0.250546 0.274592 0.315204 0.383959 0.245046 0.242820 0.245753 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 O O O O O N N N C C C C C C C C -0.031770 -0.241790 -0.244261 -0.256838 -0.219697 -0.171873 -0.065503 0.103280 0.075246 0.049164 0.078291 0.110798 0.065846 0.156327 0.354934 0.237846 0.00000 -1.82179579e-01 7.12204553e-01 -1.11020005e+00 1.31761287e+02 -4.37703535e+00 1.31863617e+02 -8.02763361e+00 -2.17546140e+00 1.16563181e+02 -6.7543 -0.0006 0.0002 0.0003 3.6695 8.6190 19.7043 26.3855 26.8791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6557 26.3670 26.8336 37.8961 54.0212 79.7610 93.9958 111.5054 127.2633 138.7780 176.8200 181.3724 202.6613 229.2050 236.0425 292.4441 300.4432 315.3993 323.4991 362.1479 404.1781 434.1134 454.9782 467.0995 494.9124 539.5428 574.5047 612.7832 692.3053 700.5904 713.5674 725.8500 739.1238 788.7204 823.6637 874.3762 896.2386 953.2743 978.1301 1012.1119 1053.9928 1062.7377 1067.7218 1095.0358 1102.6309 1116.6911 1131.2471 1150.4589 1166.0995 1188.2364 1230.7362 1254.5195 1271.7423 1273.3007 1295.2940 1305.1172 1326.2804 1347.8204 1351.3416 1359.6601 1378.2613 1380.2320 1426.0084 1439.9022 1453.8249 1460.7156 1462.8760 1466.2562 1485.7625 1600.6367 1623.5343 1662.2755 2849.2817 2974.7451 2981.6847 2987.4189 3009.0855 3023.5133 3035.9188 3044.0689 3070.8997 3100.8769 3113.3935 3157.8523 3502.9642 3509.1104 3648.8304 5.4769 7.5696 6.2811 7.0645 5.0489 3.0890 1.4630 3.2408 1.9454 3.1068 2.9983 4.9492 1.3624 2.8126 6.4908 5.9055 4.5601 3.9566 3.4617 2.3788 5.2128 5.0985 9.7436 1.3108 4.0015 2.5067 2.3011 1.7161 3.0156 8.5665 5.6615 1.5021 2.6565 2.4241 2.2293 1.9677 5.4394 3.6952 2.6838 2.6873 2.9903 3.0568 1.9956 2.6772 3.8388 1.2535 1.5018 1.4259 1.6507 2.0711 1.3865 1.4984 1.5672 1.4107 1.2273 1.2650 1.7784 1.5185 1.3196 2.5602 2.3838 1.9520 1.2078 1.1204 1.0498 1.0901 1.0539 1.0785 1.0957 1.3727 9.1003 3.4127 1.0793 1.0651 1.0622 1.0621 1.0296 1.0614 1.0928 1.1010 1.1013 1.1021 1.1052 1.1049 1.0456 1.0638 1.1002 0.0012 0.0031 0.0027 0.0060 0.0087 0.0116 0.0076 0.0237 0.0186 0.0353 0.0552 0.0959 0.0330 0.0871 0.2131 0.2976 0.2425 0.2319 0.2134 0.1838 0.5017 0.5661 1.1884 0.1685 0.5775 0.4299 0.4475 0.3797 0.8516 2.4773 1.6984 0.4663 0.8551 0.8885 0.8911 0.8863 2.5742 1.9785 1.5129 1.6219 1.9572 2.0341 1.3404 1.8914 2.7498 0.9210 1.1323 1.1119 1.3225 1.7229 1.2374 1.3894 1.4934 1.3475 1.2132 1.2695 1.8431 1.6253 1.4198 2.7886 2.6680 2.1909 1.4470 1.3687 1.3073 1.3704 1.3288 1.3661 1.4251 2.0721 14.1329 5.5559 5.1623 5.5530 5.5638 5.5846 5.4925 5.7170 5.9343 6.0110 6.1192 6.2439 6.3117 6.4917 7.5594 7.7178 8.6305 0.6488 0.1927 0.3863 1.4467 1.9949 0.2373 1.9567 0.9686 0.6461 5.0359 2.9853 2.6974 19.2321 4.0881 8.7462 7.3355 25.2326 3.9899 9.4843 5.8522 9.0420 3.6843 17.9594 229.0268 32.7856 6.1758 10.7053 107.5055 54.9356 22.6614 4.7587 34.9256 47.3068 11.2204 35.0678 87.7534 3.9335 77.3991 51.9958 24.0449 182.6253 57.4551 37.7874 27.1551 147.8473 0.0867 6.0236 25.8136 14.2991 15.0263 58.9097 43.1887 73.3099 20.8688 5.4161 15.4303 92.0087 66.3079 6.5561 112.9544 36.0146 16.1813 46.9342 34.3852 15.1700 3.0339 10.6865 1.6002 13.2959 205.4354 182.6782 162.1312 55.4332 9.2898 11.2923 54.5296 30.8814 17.0555 17.8010 1.5228 47.8059 3.2617 23.9799 11.4639 12.5390 25.6365 15.4484 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.20 0.32 0.10 -0.06 0.00 -0.08 0.00 -0.09 -0.03 -0.05 -0.05 0.05 0.09 0.07 0.00 0.02 0.01 -0.04 0.11 -0.19 0.02 0.07 0.02 -0.01 0.03 0.02 0.01 0.03 -0.06 0.01 0.02 0.03 -0.03 0.07 -0.02 0.00 0.00 0.04 0.06 -0.07 0.09 -0.04 -0.01 -0.05 -0.11 -0.03 -0.15 -0.06 0.07 0.04 0.02 0.01 0.07 -0.01 0.08 -0.14 0.05 -0.05 -0.10 0.02 0.02 0.03 0.02 0.02 0.03 -0.11 0.17 0.09 0.01 0.00 0.08 -0.01 -0.04 0.03 -0.13 0.20 -0.25 -0.02 0.11 -0.24 0.13 -0.27 0.38 -0.12 0.00 -0.13 -0.16 -0.01 -0.19 -0.08 -0.08 -0.17 -0.18 0.00 -0.07 -0.20 -0.15 0.25 0.18 0.05 0.00 -0.12 -0.09 -0.08 0.22 0.10 0.12 0.05 0.00 0.02 -0.03 0.12 -0.01 0.19 0.08 0.08 -0.03 -0.04 -0.10 -0.02 -0.01 -0.13 -0.01 -0.05 -0.09 -0.06 0.05 -0.02 -0.03 -0.04 0.01 -0.15 -0.04 0.06 0.02 -0.02 -0.03 0.16 0.03 -0.04 -0.06 -0.03 -0.10 -0.04 -0.05 -0.09 0.02 0.06 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