Gaussian 09 GINC-KIMIK2080 CBGUSER 000259452 EM64L-G09RevD.01 21-Feb-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 254.13809999999984 0 1 AuxInfo=1/0/N:17,14,19,16,13,11,10,18,15,12,9,8,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s3s10;s1s5s10;s1s11;s4s13;s5s7;s15;s6s16;s8s9s16;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s17;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27682.inp" -scrdir="/scratch/" chk=000259452.chk nprocshared=4 mem=3GB #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 000259452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 17 19 12 13 10 26 11 27 14 29 6 12 15 17 15 19 18 19 18 31 32 11 12 20 13 21 22 14 23 24 25 16 17 18 28 30 1.4269 1.4589 1.4277 0.9827 1.4157 0.9937 1.4288 0.9801 1.3834 1.4875 1.4015 1.3466 1.3722 1.3589 1.3803 1.3717 1.3736 1.003 1.0103 1.5531 1.5518 1.111 1.5475 1.1163 1.1223 1.5381 1.109 1.1034 1.11 1.4429 1.4385 1.4223 1.0788 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 10 11 14 6 6 12 5 15 18 18 18 31 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 5 5 10 1 1 1 11 11 14 4 4 4 13 13 24 5 5 7 15 15 17 6 6 16 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 27 29 12 15 15 17 19 19 31 32 32 11 12 20 12 20 20 10 13 21 13 21 21 5 10 22 10 22 22 11 14 23 14 23 23 13 24 25 24 25 25 7 16 16 17 18 18 16 28 28 9 16 16 8 30 30 111.3741 110.257 111.2725 110.777 122.3568 110.1215 126.8567 108.291 113.7402 118.5782 121.2484 120.2122 118.0223 111.3816 103.8568 109.978 104.9723 112.1005 114.2034 110.9509 111.5752 103.5456 105.3084 113.288 112.3521 107.6118 107.8092 105.8565 110.994 109.1693 115.0217 107.8073 104.3321 106.0461 112.7903 112.0183 113.1609 110.4091 110.4866 103.4619 111.6317 111.3243 109.2328 128.9742 106.2627 124.7336 105.1894 116.1095 138.6999 110.1055 122.7503 127.1438 117.3543 119.7344 122.9032 127.1003 117.0351 115.8644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 12 12 12 26 26 26 27 27 27 29 29 29 12 15 6 6 6 15 15 15 6 6 12 12 5 5 19 19 15 15 19 19 18 18 31 31 32 32 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 21 21 21 1 1 1 11 11 11 23 23 23 5 5 7 7 15 15 18 18 15 15 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 6 6 12 12 12 12 12 12 15 15 15 15 17 17 15 15 19 19 18 18 19 19 18 18 18 18 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 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 5 10 22 11 14 23 11 12 20 10 13 21 13 24 25 17 17 1 10 22 1 10 22 7 16 7 16 16 28 5 16 8 30 9 16 7 30 8 16 8 16 3 13 21 3 13 21 3 13 21 1 5 22 1 5 22 1 5 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 17 18 17 18 6 28 6 28 8 9 8 9 104.5552 -15.2324 -138.81 7.2032 127.3347 -112.9368 73.1302 -174.3909 -51.7767 -55.8583 61.2328 -177.7084 -65.2604 58.7194 175.5284 172.9818 1.7387 -73.2023 44.5418 172.3509 96.5061 -145.7498 -17.9407 -179.7894 -1.7167 9.4597 -172.4675 -1.0357 178.7372 178.2842 0.5357 -0.0627 179.7507 -178.4749 0.5149 -0.4603 179.7244 -174.921 6.1238 -3.3328 177.712 -139.5202 99.613 -23.5537 108.7061 -12.1608 -135.3275 -15.8098 -136.6766 100.1567 -100.2115 142.1645 17.6055 16.8322 -100.7917 134.6493 140.007 22.3831 -102.1759 -116.7087 128.6476 -0.4097 3.7484 -110.8953 120.0474 127.5109 12.8672 -116.1901 -165.8796 70.8031 -51.5556 -49.154 -172.4714 65.1699 79.3113 -44.0061 -166.3648 1.04 -178.6428 179.2168 -0.4659 -0.0183 -179.7786 179.55 -0.2103 -0.0936 178.8377 -179.6297 -0.6984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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= 9870 NPrTT= 51159 LenC2= 8686 LenP2D= 28512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.49D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00287 0.00603 0.00763 0.01045 0.01177 0.01272 0.01628 0.01664 0.01707 0.01842 0.01884 0.01955 0.01961 0.02038 0.02118 0.02150 0.02585 0.03573 0.03671 0.04155 0.04862 0.05009 0.05078 0.05318 0.05662 0.05920 0.06085 0.06382 0.06979 0.07418 0.07895 0.08529 0.10877 0.11600 0.13708 0.13766 0.14755 0.15995 0.16000 0.16000 0.16182 0.16499 0.16711 0.18314 0.20003 0.21096 0.22175 0.23342 0.23711 0.24306 0.24862 0.25000 0.25021 0.25559 0.26191 0.27544 0.28244 0.28764 0.30841 0.31449 0.31944 0.32589 0.32663 0.32801 0.33159 0.33309 0.34461 0.35200 0.36237 0.36731 0.37960 0.39820 0.40919 0.41389 0.43605 0.44544 0.45526 0.45928 0.47100 0.47176 0.49124 0.50193 0.50321 0.51038 0.51374 0.52321 0.52678 0.54194 0.62852 RFO step: Lambda=-3.00974638D-07. 1 2 0.00075924 0.00000059 0.00000128 0.00000117 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 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.77054 2.83367 2.77564 1.87135 2.74965 1.91523 2.78152 1.87205 2.64890 2.78017 2.61641 2.56058 2.58022 2.57391 2.59206 2.59035 2.59122 1.92020 1.92588 2.94710 2.92495 2.09153 2.92558 2.08409 2.08350 2.91358 2.09092 2.09426 2.07957 2.70903 2.70922 2.71145 2.05696 2.06707 1.91640 1.90215 1.88869 1.90674 2.11559 1.93468 2.22790 1.85878 1.95791 2.06699 2.13224 2.05549 2.09541 1.96955 1.82851 1.94691 1.81503 1.93311 1.96486 1.95135 1.97465 1.84815 1.79787 1.96081 1.93426 1.91977 1.86208 1.90357 1.97212 1.85399 1.95216 1.85586 1.87925 1.87023 1.99810 1.91303 1.94079 1.93932 1.95024 1.83976 1.91065 1.92096 1.90155 2.21669 1.86104 2.20538 1.83798 2.01511 2.43010 1.93224 2.07630 2.27464 2.04117 2.08601 2.15601 2.23497 2.02995 2.01826 1.97352 -0.17136 -2.28286 -0.18724 1.96186 -2.23205 1.06783 3.03103 -1.12159 -0.79597 1.22447 -2.93680 -1.14752 0.99217 3.05519 3.05108 0.00906 -1.21119 0.86756 3.01425 1.81280 -2.39164 -0.24495 -3.13944 -0.01044 0.10974 -3.04444 -0.00394 3.13358 3.12951 0.00290 -0.00095 3.14134 -3.13982 0.00057 -0.00070 3.14020 -3.13332 0.00953 -0.00210 3.14075 -2.74033 1.41719 -0.66511 1.57140 -0.55427 -2.63657 -0.54347 -2.66914 1.53175 -1.61423 2.55714 0.46597 0.45665 -1.65517 2.53685 2.55016 0.43834 -1.65283 -1.64941 2.56112 0.36666 0.46043 -1.61222 2.47649 2.56104 0.48839 -1.70607 3.13023 0.96783 -1.12177 -1.09355 3.02724 0.93763 1.08634 -1.07606 3.11753 0.00758 -3.13216 3.13669 -0.00305 -0.00225 -3.13917 3.13678 -0.00014 0.00108 3.14139 -3.13777 0.00254 0.00005 -0.00002 0.00007 -0.00006 -0.00010 -0.00010 0.00002 -0.00003 0.00007 -0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00015 0.00000 0.00012 -0.00001 -0.00012 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00003 -0.00005 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00011 0.00009 0.00013 0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00002 0.00006 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00002 0.00005 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-0.00022 0.00012 -0.00109 -0.00108 -0.00108 -0.00082 -0.00082 -0.00081 -0.00093 -0.00092 -0.00091 0.00157 0.00104 0.00098 0.00129 0.00076 0.00069 0.00143 0.00090 0.00084 0.00016 0.00062 0.00055 0.00008 0.00054 0.00046 0.00010 0.00056 0.00049 -0.00050 -0.00044 -0.00026 -0.00066 -0.00060 -0.00042 -0.00079 -0.00073 -0.00055 -0.00036 -0.00016 -0.00026 -0.00005 0.00060 0.00012 0.00031 -0.00017 0.00015 -0.00019 0.00046 0.00011 2.77073 2.83359 2.77557 1.87122 2.74954 1.91523 2.78160 1.87198 2.64919 2.77994 2.61648 2.56051 2.58025 2.57392 2.59206 2.59032 2.59123 1.92023 1.92589 2.94710 2.92486 2.09146 2.92558 2.08403 2.08341 2.91356 2.09088 2.09424 2.07960 2.70887 2.70923 2.71145 2.05698 2.06707 1.91631 1.90214 1.88834 1.90677 2.11613 1.93466 2.22734 1.85857 1.95797 2.06695 2.13223 2.05549 2.09541 1.96936 1.82837 1.94708 1.81500 1.93322 1.96491 1.95136 1.97478 1.84808 1.79760 1.96093 1.93434 1.92027 1.86181 1.90312 1.97228 1.85382 1.95240 1.85597 1.87884 1.87059 1.99807 1.91283 1.94098 1.93950 1.95019 1.83993 1.91049 1.92084 1.90154 2.21669 1.86113 2.20529 1.83788 2.01520 2.43010 1.93247 2.07613 2.27457 2.04118 2.08600 2.15601 2.23496 2.02996 2.01827 1.97261 -0.17259 -2.28396 -0.18654 1.96236 -2.23135 1.06862 3.03163 -1.12093 -0.79630 1.22390 -2.93724 -1.14977 0.98980 3.05288 3.05102 0.00941 -1.21090 0.86795 3.01491 1.81266 -2.39167 -0.24472 -3.13952 -0.01041 0.11002 -3.04406 -0.00453 3.13341 3.12957 0.00283 -0.00084 3.14132 -3.13963 0.00044 -0.00071 3.14032 -3.13290 0.01029 -0.00232 3.14086 -2.74142 1.41611 -0.66619 1.57057 -0.55509 -2.63738 -0.54440 -2.67006 1.53083 -1.61266 2.55818 0.46696 0.45794 -1.65441 2.53755 2.55159 0.43924 -1.65199 -1.64925 2.56175 0.36720 0.46050 -1.61169 2.47695 2.56115 0.48896 -1.70559 3.12973 0.96739 -1.12203 -1.09421 3.02663 0.93722 1.08555 -1.07679 3.11698 0.00722 -3.13232 3.13643 -0.00310 -0.00165 -3.13905 3.13709 -0.00031 0.00124 3.14120 -3.13731 0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000029 0.004745 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.944244e-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 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 17 19 12 13 10 26 11 27 14 29 6 12 15 17 15 19 18 19 18 31 32 11 12 20 13 21 22 14 23 24 25 16 17 18 28 30 1.4661 1.4995 1.4688 0.9903 1.4551 1.0135 1.4719 0.9906 1.4017 1.4712 1.3845 1.355 1.3654 1.3621 1.3717 1.3708 1.3712 1.0161 1.0191 1.5595 1.5478 1.1068 1.5481 1.1029 1.1025 1.5418 1.1065 1.1082 1.1005 1.4336 1.4337 1.4348 1.0885 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 10 11 14 6 6 12 5 15 18 18 18 31 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 5 5 10 1 1 1 11 11 14 4 4 4 13 13 24 5 5 7 15 15 17 6 6 16 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 27 29 12 15 15 17 19 19 31 32 32 11 12 20 12 20 20 10 13 21 13 21 21 5 10 22 10 22 22 11 14 23 14 23 23 13 24 25 24 25 25 7 16 16 17 18 18 16 28 28 9 16 16 8 30 30 109.8014 108.9853 108.214 109.2481 121.2144 110.8492 127.6494 106.5005 112.18 118.4296 122.1686 117.7707 120.058 112.8471 104.766 111.5497 103.9936 110.7592 112.5783 111.8043 113.1391 105.891 103.0103 112.3461 110.8251 109.9948 106.6895 109.0668 112.994 106.2258 111.8508 106.3328 107.6732 107.1563 114.4829 109.6084 111.1989 111.115 111.7405 105.4106 109.4723 110.0629 108.9509 127.007 106.6297 126.3591 105.3083 115.4572 139.2344 110.7091 118.9632 130.3271 116.9502 119.5195 123.5303 128.0544 116.3078 115.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 12 12 12 26 26 26 27 27 27 29 29 29 12 15 6 6 6 15 15 15 6 6 12 12 5 5 19 19 15 15 19 19 18 18 31 31 32 32 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 21 21 21 1 1 1 11 11 11 23 23 23 5 5 7 7 15 15 18 18 15 15 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 6 6 12 12 12 12 12 12 15 15 15 15 17 17 15 15 19 19 18 18 19 19 18 18 18 18 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 14 14 14 16 16 16 16 17 17 17 17 18 18 18 5 10 22 11 14 23 11 12 20 10 13 21 13 24 25 17 17 1 10 22 1 10 22 7 16 7 16 16 28 5 16 8 30 9 16 7 30 8 16 8 16 3 13 21 3 13 21 3 13 21 1 5 22 1 5 22 1 5 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 17 18 17 18 6 28 6 28 8 9 8 113.0744 -9.8181 -130.7981 -10.7283 112.4065 -127.8869 61.182 173.6653 -64.2623 -45.606 70.1568 -168.2664 -65.7479 56.8472 175.0493 174.8137 0.519 -69.3961 49.7076 172.7036 103.8656 -137.0307 -14.0347 -179.8766 -0.5979 6.2877 -174.4336 -0.2259 179.5409 179.3079 0.1661 -0.0543 179.9854 -179.8986 0.0328 -0.0404 179.9202 -179.5258 0.5459 -0.1202 179.9515 -157.0094 81.1991 -38.108 90.0343 -31.7572 -151.0643 -31.1387 -152.9303 87.7626 -92.4886 146.5132 26.6983 26.1642 -94.834 145.351 146.1131 25.115 -94.7 -94.5044 146.7415 21.0078 26.3804 -92.3737 141.8927 146.7369 27.9828 -97.7508 179.3489 55.4527 -64.2727 -62.6559 173.4479 53.7225 62.2427 -61.6536 178.621 0.4343 -179.4595 179.719 -0.1748 -0.1289 -179.8612 179.7243 -0.008 0.0621 179.9886 -179.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 AuxInfo=1/0/N:17,14,19,16,13,11,10,18,15,12,9,8,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s3s10;s1s5s10;s1s11;s4s13;s5s7;s15;s6s16;s8s9s16;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s17;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140771 0.000000 3.409975 3.583929 0.000000 3.634639 4.351501 3.665360 0.000000 2.352274 3.574835 3.708136 5.642421 0.000000 3.061099 4.303039 3.187779 5.806858 1.383409 0.000000 3.874115 5.003901 6.173087 7.477885 2.503325 3.620427 0.000000 5.877795 7.226989 7.712407 9.481907 4.124990 4.621268 2.444778 0.000000 6.700036 8.171791 7.662293 10.021309 4.731420 4.511929 4.225996 2.352559 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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 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|32 H 1S|2S 1.13234 0.85937 0.94431 0.89849 1.09405 1.14705 1.19733 0.27167 0.30271 0.38149 1.13229 0.85950 0.94200 0.90807 1.22475 1.07735 1.16132 0.41530 0.31006 0.40215 1.13225 0.85954 0.93836 0.89979 1.13112 1.25129 1.09094 0.33953 0.45320 0.34881 1.13230 0.85955 0.94454 0.89030 1.09926 1.12783 1.23483 0.36191 0.33935 0.43590 1.15929 0.83085 0.83616 0.72647 0.99246 1.07483 0.97889 0.13432 0.29782 0.12625 1.15990 0.83019 0.89601 0.80374 1.10617 0.87603 0.88302 0.18568 0.18634 0.11162 1.15973 0.83035 0.88437 0.74473 0.98746 0.96469 0.98193 0.02617 0.28624 0.17381 1.15973 0.83039 0.88384 0.73408 1.12932 0.89906 0.90672 0.30808 0.17785 0.05257 1.15905 0.83134 0.82222 0.72997 0.99534 1.11239 1.05470 0.21867 0.39712 0.29048 1.17442 0.81401 0.74703 0.58266 0.87051 0.78790 0.90529 0.04003 0.07113 0.20257 1.17442 0.81406 0.74727 0.53840 0.94883 0.85378 0.76462 0.22287 0.07914 0.02665 1.17450 0.81393 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-69.8599 -52.5791 -43.7505 -11.2917 -25.2523 -42.0416 -5987.6036 -689.1655 -903.1734 20.3763 114.1179 -101.6424 -117.6509 28.9466 -52.5063 -831.9180 -1142.0940 -236.8279 40.8720 -3.5723 -11.8553 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 0 254.13809999999984 AuxInfo=1/0/N:17,14,19,16,13,11,10,18,15,12,9,8,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s3s10;s1s5s10;s1s11;s4s13;s5s7;s15;s6s16;s8s9s16;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s17;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106979 0.000000 3.259328 3.762240 0.000000 3.773216 4.097315 4.084709 0.000000 2.406029 3.646134 3.398848 5.813180 0.000000 3.075260 4.413485 2.771868 6.008445 1.401738 0.000000 3.960776 4.927335 5.839653 7.610913 2.461106 3.616633 0.000000 5.985457 7.194594 7.328148 9.719818 4.096509 4.630790 2.456804 0.000000 6.802743 8.226578 7.273971 10.342120 4.732249 4.549478 4.235252 2.338061 0.000000 2.418386 1.468807 2.497014 4.141239 2.517785 3.018412 4.384074 6.420921 7.126293 0.000000 2.439461 2.523559 1.455053 3.075232 3.273787 3.264231 5.483869 7.369936 7.763050 1.559538 0.000000 1.466106 2.389979 3.194562 4.634438 1.471204 2.503356 3.108398 5.239844 6.160343 1.547814 2.448531 0.000000 1.499511 3.102411 2.506863 2.485712 3.401032 3.617503 5.342417 7.302604 7.858696 2.432285 1.548150 2.426416 0.000000 2.455493 3.291102 3.809259 1.471919 4.666246 5.098633 6.251271 8.411844 9.212164 3.301036 2.598522 3.417337 1.541802 0.000000 3.430191 4.662555 4.739691 7.063793 1.384546 2.294191 1.365395 2.728740 3.718654 3.748756 4.648625 2.563174 4.650942 5.816437 0.000000 4.418465 5.807010 5.059548 7.941269 2.260110 2.294624 2.498041 2.424803 2.472361 4.687586 5.359558 3.699097 5.467005 6.802688 1.433554 0.000000 4.189580 5.618555 3.995762 7.315657 2.209031 1.354999 3.610332 3.841024 3.284626 4.281626 4.616164 3.608956 4.892381 6.368002 2.279400 1.433658 0.000000 5.657599 7.016302 6.490297 9.290483 3.586242 3.722421 2.866475 1.371659 1.371214 6.010340 6.772780 4.949536 6.814950 8.090660 2.425310 1.434840 2.688891 0.000000 5.228700 6.253443 6.990510 8.934531 3.600317 4.515072 1.362056 1.370753 3.590776 5.690650 6.770030 4.443496 6.625546 7.566471 2.263553 2.731560 4.114693 2.355984 0.000000 3.336121 2.139302 2.591193 5.063967 2.619492 2.874570 4.483487 6.269545 6.793081 1.106788 2.209237 2.221754 3.379084 4.358924 3.738302 4.475236 4.000055 5.768065 5.678514 0.000000 3.345523 2.682900 2.052372 2.649865 4.327227 4.306430 6.461452 8.411914 8.814879 2.226272 1.102853 3.393339 2.197056 2.670032 5.690338 6.420712 5.647313 7.831899 7.769334 2.766118 0.000000 2.102654 2.430677 4.255706 5.182758 2.070393 3.369586 2.660165 5.041313 6.356193 2.209443 3.367279 1.102543 3.232076 3.863860 2.638431 4.001575 4.269799 5.044176 4.016415 2.818198 4.171264 0.000000 2.109890 4.172089 2.545421 2.782395 3.818798 3.709721 5.856044 7.571450 7.867421 3.323121 2.184204 3.194680 1.106466 2.198905 5.025294 5.611207 4.875235 6.951701 7.048571 4.118068 2.789626 4.088957 0.000000 2.653310 4.113811 4.636485 2.145498 5.046669 5.561778 6.360120 8.481051 9.371530 4.130410 3.538186 3.872175 2.178190 1.108235 6.043720 7.044819 6.729653 8.244107 7.611655 5.215574 3.747367 4.184827 2.544530 0.000000 2.732419 2.574620 4.212814 2.058745 4.722316 5.365520 6.079564 8.387157 9.390905 3.049057 2.808623 3.309143 2.179972 1.100463 5.811597 6.941363 6.645589 8.190969 7.423322 4.113739 2.769553 3.506505 3.105554 1.797591 0.000000 3.894430 0.990276 3.894655 4.068031 4.439877 5.020091 5.849750 8.054893 8.974633 2.020996 2.718109 3.267895 3.559494 3.605519 5.516795 6.573201 6.255216 7.813525 7.157476 2.434827 2.486553 3.411810 4.578349 4.554552 2.872774 0.000000 3.061953 4.003105 1.013499 4.786868 2.649508 1.797991 5.107943 6.410527 6.268765 2.569187 2.016492 2.850531 2.772800 4.250673 3.911011 4.091681 2.987024 5.515821 6.174280 2.540402 2.890027 3.932865 2.759069 4.937949 4.645444 4.330266 0.000000 5.031040 6.464599 4.288750 7.874253 3.236150 2.109334 4.655780 4.530042 3.386527 5.061983 5.183031 4.563830 5.537899 7.062262 3.350862 2.293468 1.088495 3.226585 5.023924 4.694559 6.151894 5.306165 5.357330 7.447919 7.431735 7.012937 3.307621 0.000000 4.056681 4.899160 4.176543 0.990646 6.108991 6.138968 8.000529 9.975179 10.434848 4.713186 3.451027 5.083614 2.716473 2.027144 7.358527 8.110949 7.391200 9.461317 9.282796 5.596469 3.138255 5.738332 2.601339 2.400210 2.889506 4.916517 4.857734 7.852669 0.000000 5.912222 6.771126 7.915870 9.553318 4.522306 5.545377 2.091006 2.091167 4.428610 6.407805 7.564903 5.159391 7.352688 8.142591 3.258849 3.824982 5.205798 3.322933 1.093846 6.450050 8.522842 4.542394 7.842174 8.119008 7.909250 7.685988 7.147858 6.116550 9.952230 0.000000 6.953281 8.426432 7.020118 10.317583 4.904598 4.424378 4.889177 3.280031 1.016124 7.211973 7.688373 6.370432 7.858274 9.288466 4.126339 2.725584 3.076225 2.096755 4.441769 6.826141 8.718672 6.726892 7.762649 9.497279 9.548816 9.113023 6.013371 2.852015 10.343503 5.352519 0.000000 7.646752 9.043244 8.274391 11.256061 5.607821 5.533889 4.755939 2.488504 1.019132 8.012710 8.715783 6.997191 8.770939 10.082071 4.479279 3.370943 4.293365 2.054530 3.854523 7.683877 9.770545 7.087632 8.799807 10.194578 10.228264 9.814126 7.271885 4.395286 11.362233 4.494601 1.763099 0.000000 0.9393647 0.1959005 0.1809828 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= 209 209 209 209 209 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 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= 9870 NPrTT= 51159 LenC2= 8683 LenP2D= 28494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.48D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -962.010255317050 -961.991904161469 0.018351155581 -962.243226102760 -0.251321941291 -962.246995898800 -0.003769796040 -962.285148005642 -0.038152106842 -962.288370134594 -0.003222128952 -962.288730596005 -0.000360461411 -962.288764033178 -0.000033437173 -962.288770499217 -0.000006466039 -962.288645757536 0.000124741680 -962.288646125774 -0.000000368238 -962.288646144445 -0.000000018671 -962.288646457029 -0.000000312584 -962.288646476382 -0.000000019353 -962.288646477932 -0.000000001550 -962.288646478200 -0.000000000268 -962.288646478232 -0.000000000032 -962.288646478207 0.000000000025 -962.288646478 18 9.585129363809e+02 -5.223448184635e+03 1.816682139217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12234204e+00 -1.13828836e+00 -1.46807283e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003419961 -0.004245523 0.015742013 0.006006611 0.022505273 0.015188151 0.001856999 -0.016113123 -0.032491629 0.026724651 0.002056458 -0.008042106 -0.022625962 0.009783589 0.015425883 0.021745833 -0.003698165 -0.014738030 0.011155266 0.001643849 -0.001356898 -0.001317993 -0.002766246 -0.004382293 0.002815914 0.002518733 0.005675007 -0.004492129 -0.000843988 0.006479151 0.001353763 0.000579014 0.001188566 -0.016387321 0.000132692 -0.005150355 0.005281660 0.002574859 0.013027270 -0.002931512 0.003594284 0.005803650 -0.007708447 0.000435114 -0.001541734 0.013467499 0.004063656 0.001983135 -0.012299168 0.005316994 0.013249936 -0.010477223 0.004429398 0.008088155 -0.001453898 -0.002272707 -0.001553505 -0.000325488 -0.007696544 0.001371107 -0.009913540 -0.001012356 0.006059596 -0.001799053 -0.003295188 -0.016252237 0.007574089 0.000711369 -0.003910406 -0.005264501 -0.001026515 0.003668146 -0.007420861 -0.004591395 -0.002644470 0.004499578 0.002427457 -0.002200345 -0.003855352 0.001877192 0.003063392 0.005056615 -0.003775564 -0.006977836 0.001972306 -0.007255698 -0.003976649 0.003490006 -0.002990989 -0.005643294 0.005086758 -0.005798963 -0.010433164 -0.006395138 0.002733032 0.005281793 0.032491629 0.008863375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.308208100583 -962.308231483186 -0.000023382603 -962.308230358485 0.000001124701 -962.308231951861 -0.000001593376 -962.308231993313 -0.000000041452 -962.308232019815 -0.000000026502 -962.308232020384 -0.000000000569 -962.308232020488 -0.000000000104 -962.308232020504 -0.000000000016 -962.308232021 9 9.581645916207e+02 -5.220942456409e+03 1.815570545975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.778962 -18.776406 -18.762935 -18.736361 -14.094835 -14.063667 -14.048251 -14.016163 -14.011936 -10.019589 -10.004576 -9.995961 -9.977644 -9.971515 -9.964531 -9.954084 -9.951993 -9.944874 -9.940227 -1.002048 -0.961870 -0.939335 -0.927281 -0.925384 -0.909743 -0.880086 -0.818563 -0.794415 -0.745807 -0.702355 -0.697011 -0.635628 -0.623303 -0.610694 -0.585298 -0.552235 -0.547958 -0.530561 -0.515032 -0.482866 -0.478313 -0.471183 -0.463791 -0.447501 -0.446856 -0.428964 -0.421387 -0.417314 -0.408643 -0.400822 -0.384333 -0.378156 -0.370301 -0.348454 -0.336168 -0.335696 -0.330180 -0.298642 -0.294379 -0.282819 -0.270798 -0.262048 -0.261435 -0.255032 -0.238197 -0.235106 -0.223061 -0.220168 -0.216066 -0.200934 -0.091655 -0.054847 -0.029439 0.018962 0.023897 0.028000 0.062730 0.069586 0.074658 0.082359 0.084374 0.092748 0.102278 0.109620 0.120066 0.129116 0.131520 0.137536 0.139410 0.146647 0.158690 0.164230 0.168757 0.171429 0.181106 0.203925 0.205315 0.212197 0.214056 0.222729 0.231637 0.236582 0.237996 0.248099 0.256305 0.257192 0.269552 0.276506 0.286009 0.294090 0.304129 0.309429 0.319914 0.329309 0.334759 0.344683 0.349135 0.358014 0.360950 0.371885 0.374946 0.387132 0.391145 0.392313 0.400459 0.411322 0.420561 0.428739 0.447995 0.453585 0.460290 0.469400 0.488395 0.493607 0.507104 0.516163 0.531191 0.553022 0.575849 0.589414 0.603387 0.609348 0.613200 0.629358 0.638806 0.656889 0.667188 0.685809 0.688433 0.696055 0.712494 0.737197 0.762672 0.782820 0.786452 0.802808 0.816877 0.821799 0.830877 0.842566 0.859102 0.889134 0.904539 0.917717 0.925459 0.956465 0.963549 0.972696 0.980789 1.000861 1.014826 1.024079 1.026021 1.058968 1.065859 1.079124 1.094839 1.109018 1.138390 1.149689 1.157577 1.188396 1.203991 1.215626 1.259725 1.294052 1.306658 1.316781 1.375970 1.413300 1.454691 1.514091 1.534122 1.627463 1.728477 1.783040 1.823949 22.306533 22.415248 22.462026 22.505221 22.546631 22.569392 22.572958 22.614603 22.639942 22.688504 31.427649 31.439707 31.480396 31.524188 31.541306 41.468986 41.507863 41.545329 41.582422 29.118048 29.117148 29.119260 29.117358 22.043947 22.047426 22.045792 22.045865 22.046049 15.957074 15.958645 15.953142 15.956397 15.958422 15.953623 15.958664 15.957826 15.951574 15.958870 1.909547 2.265173 2.563043 2.390914 2.037693 2.541029 1.958529 2.079517 2.013233 1.913614 1.923770 1.748744 1.808955 1.735566 1.674854 1.624697 1.642939 1.567588 1.498914 1.455374 1.631464 1.596941 1.644758 1.587137 1.432800 1.546768 1.442857 1.592498 1.599684 1.392694 1.474405 1.465572 1.439215 1.468670 1.516017 1.531408 1.440505 2.061379 2.119227 2.134850 2.074224 1.568855 1.746216 2.097015 2.035794 2.269069 2.223432 1.978757 1.809121 2.234039 2.308104 1.862371 1.917561 1.895711 1.817654 1.805678 1.352269 1.908889 1.950124 1.982888 2.041986 1.406835 1.353397 2.009072 1.686002 1.760276 1.810598 1.811087 1.850171 2.147755 1.801504 1.939565 1.715212 1.539005 1.590867 1.786992 1.948217 1.656980 1.810976 1.507486 1.455995 1.797397 1.777651 1.510898 1.785777 1.659372 1.837802 1.972429 1.663375 1.399611 2.073502 1.905894 1.857672 1.581519 1.666750 1.604045 1.956352 1.552781 2.459232 2.276552 1.703332 2.178954 2.383871 2.379160 1.999456 2.671079 2.082931 2.339556 2.050711 2.183619 1.977750 2.590743 2.138393 2.018309 2.065659 1.871063 1.727220 3.004744 2.547597 2.331988 2.799403 2.677217 2.559545 2.167049 2.325853 2.280363 2.480935 2.252617 2.182423 2.243644 2.213360 2.384658 2.578130 2.508127 2.619173 2.629374 2.791831 2.690271 2.791653 2.781441 2.962196 2.970707 2.867285 2.940372 2.814499 2.656787 2.730963 2.920837 2.701723 2.838458 2.829077 2.944727 2.790788 3.014431 2.791603 2.839435 2.918209 2.694238 2.765266 2.837304 2.888504 2.805102 2.797981 2.905003 3.201706 3.130472 3.310013 3.239691 3.129821 2.886806 3.864770 3.933798 3.769756 4.206891 4.688507 4.907277 5.285300 5.011365 57.411316 57.415801 57.398659 57.409749 57.405012 57.401243 57.397957 57.392436 57.372324 57.391503 80.071622 80.090127 80.051987 80.072352 80.069906 105.852751 105.848331 105.843675 105.845105 9.581645916207D+02 PT3573.400S 2018-02-21T02:54:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.228798 -0.432789 -0.444832 -0.425767 -0.157342 -0.038695 -0.039475 -0.081644 -0.611286 -0.195552 -0.170033 -0.105728 -0.102108 -0.384952 0.180812 0.005389 -0.400305 0.184977 -0.341485 0.266977 0.299406 0.301597 0.246851 0.211086 0.244024 0.352796 0.352251 0.266543 0.343093 0.244993 0.320945 0.339053 0.00000 -14.06367 -14.04825 -14.01616 -14.01194 -10.01959 -10.00458 -9.99596 -9.97764 -9.97152 -9.96453 -9.95408 -9.95199 -9.94487 -9.94023 -1.00205 -0.96187 -0.93933 -0.92728 -0.92538 -0.90974 -0.88009 -0.81856 -0.79441 -0.74581 -0.70235 -0.69701 -0.63563 -0.62330 -0.61069 -0.58530 -0.55223 -0.54796 -0.53056 -0.51503 -0.48287 -0.47831 -0.47118 -0.46379 -0.44750 -0.44686 -0.42896 -0.42139 -0.41731 -0.40864 -0.40082 -0.38433 -0.37816 -0.37030 -0.34845 -0.33617 -0.33570 -0.33018 -0.29864 -0.29438 -0.28282 -0.27080 -0.26205 -0.26144 -0.25503 -0.23820 -0.23511 -0.22306 -0.22017 -0.21607 -0.20093 -0.09165 -0.05485 -0.02944 0.01896 0.02390 0.02800 0.06273 0.06959 0.07466 0.08236 0.08437 0.09275 0.10228 0.10962 0.12007 0.12912 0.13152 0.13754 0.13941 0.14665 0.15869 0.16423 0.16876 0.17143 0.18111 0.20392 0.20531 0.21220 0.21406 0.22273 0.23164 0.23658 0.23800 0.24810 0.25631 0.25719 0.26955 0.27651 0.28601 0.29409 0.30413 0.30943 0.31991 0.32931 0.33476 0.34468 0.34914 0.35801 0.36095 0.37188 0.37495 0.38713 0.39114 0.39231 0.40046 0.41132 0.42056 0.42874 0.44800 0.45359 0.46029 0.46940 0.48839 0.49361 0.50710 0.51616 0.53119 0.55302 0.57585 0.58941 0.60339 0.60935 0.61320 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0.79796 0.89230 0.19052 0.19292 0.16769 0.51200 0.22027 0.51318 0.21479 0.50578 0.19639 0.51440 0.22973 0.51392 0.27097 0.51295 0.23235 0.48565 0.16267 0.45695 0.19090 0.51253 0.21627 0.48956 0.17095 0.51461 0.23454 0.49213 0.17993 0.48434 0.17263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.249533 -0.442102 -0.448619 -0.436448 -0.131882 -0.062416 -0.042447 -0.080276 -0.614342 -0.197171 -0.174515 -0.116357 -0.101074 -0.378209 0.189740 0.016573 -0.379448 0.192565 -0.343629 0.267727 0.272038 0.297821 0.255863 0.215111 0.254696 0.351685 0.352145 0.271202 0.339491 0.250843 0.327934 0.343033 0.00000 -1.49421660e+00 -8.18558577e-01 -1.22525604e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7979 -2.0806 -3.1143 5.3340 -101.8523 -102.6748 -113.9882 8.0932 14.6414 0.3928 4.3195 3.4969 -7.8164 8.0932 14.6414 0.3928 -141.5522 -4.7681 8.0895 14.0473 -69.3167 -52.3717 -52.3473 -8.2586 -17.6566 -46.0967 -5962.7516 -633.8914 -913.3335 -53.8492 117.8136 -111.9001 -140.6440 -16.1004 -92.6617 -865.0395 -1127.6835 -234.5690 7.6996 -9.7869 -3.0279 0 -962.308232 6.063E-9 4.357E-5 3.2114314,2.5998729,-5.8113043,6.0171153,10.8855056,0.2920659 C01 [X(C10H13N5O4)] -1.4942166 -0.8185586 -1.225256 @ 0.000096339 -0.000008347 0.000081020 0.000085867 0.000058910 0.000045340 -0.000070647 0.000022456 0.000003560 0.000015974 -0.000030181 -0.000056730 0.000120688 0.000031527 -0.000050233 -0.000047311 -0.000094952 -0.000082663 -0.000004516 -0.000022818 0.000001740 -0.000001910 0.000011096 0.000014931 -0.000006149 0.000040681 0.000024637 -0.000019182 -0.000058768 -0.000047166 -0.000038326 -0.000057811 -0.000068501 -0.000135205 0.000057783 -0.000004113 -0.000049906 0.000019058 -0.000007168 -0.000006855 0.000021493 -0.000005370 -0.000017344 0.000028536 -0.000011232 -0.000035510 -0.000007633 0.000088890 0.000060785 0.000111258 0.000008526 0.000014410 -0.000042311 0.000011710 0.000000238 -0.000003548 0.000003672 0.000010299 -0.000003915 0.000036151 -0.000022020 -0.000012832 -0.000009895 0.000000213 -0.000063108 -0.000006668 0.000019226 0.000020377 -0.000044091 -0.000016917 -0.000029182 -0.000027193 -0.000001858 -0.000002378 0.000005970 -0.000049705 -0.000027170 0.000032948 0.000101481 0.000049294 0.000062262 -0.000015240 0.000006781 -0.000016619 0.000011695 0.000019440 0.000021658 0.000007326 -0.000022893 0.000014484 0.000004386 -0.000008724 -0.000021239 -0.000010327 -0.000002118 0.000001385 254.13809999999984 AuxInfo=1/0/N:17,14,19,16,13,11,10,18,15,12,9,8,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s3s10;s1s5s10;s1s11;s4s13;s5s7;s15;s6s16;s8s9s16;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s17;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000259452 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:17,14,19,16,13,11,10,18,15,12,9,8,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s3s10;s1s5s10;s1s11;s4s13;s5s7;s15;s6s16;s8s9s16;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s17;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28433.inp" -scrdir="/scratch/" chk=000259452-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 000259452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000079 0.020218 0.009397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.882987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.8991190793 216 508 216 70 70 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 0 254.13809999999984 AuxInfo=1/0/N:17,14,19,16,13,11,10,18,15,12,9,8,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s3s10;s1s5s10;s1s11;s4s13;s5s7;s15;s6s16;s8s9s16;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s17;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106979 0.000000 3.259327 3.762240 0.000000 3.773216 4.097315 4.084709 0.000000 2.406029 3.646134 3.398847 5.813180 0.000000 3.075260 4.413486 2.771868 6.008446 1.401738 0.000000 3.960777 4.927335 5.839652 7.610913 2.461106 3.616632 0.000000 5.985457 7.194594 7.328147 9.719817 4.096508 4.630789 2.456804 0.000000 6.802743 8.226579 7.273970 10.342120 4.732249 4.549478 4.235253 2.338060 0.000000 2.418387 1.468807 2.497013 4.141239 2.517785 3.018413 4.384075 6.420920 7.126293 0.000000 2.439461 2.523559 1.455053 3.075233 3.273786 3.264231 5.483869 7.369935 7.763050 1.559537 0.000000 1.466107 2.389979 3.194561 4.634439 1.471203 2.503356 3.108398 5.239843 6.160343 1.547815 2.448531 0.000000 1.499511 3.102411 2.506862 2.485712 3.401031 3.617503 5.342417 7.302603 7.858696 2.432285 1.548150 2.426416 0.000000 2.455493 3.291103 3.809258 1.471919 4.666246 5.098633 6.251271 8.411844 9.212164 3.301036 2.598523 3.417338 1.541802 0.000000 3.430192 4.662555 4.739690 7.063792 1.384546 2.294191 1.365395 2.728739 3.718654 3.748756 4.648625 2.563173 4.650942 5.816437 0.000000 4.418466 5.807011 5.059548 7.941269 2.260110 2.294624 2.498041 2.424802 2.472361 4.687587 5.359558 3.699096 5.467005 6.802689 1.433555 0.000000 4.189581 5.618555 3.995761 7.315657 2.209031 1.354999 3.610332 3.841023 3.284626 4.281626 4.616164 3.608956 4.892381 6.368002 2.279400 1.433658 0.000000 5.657600 7.016302 6.490297 9.290483 3.586242 3.722421 2.866475 1.371658 1.371214 6.010341 6.772780 4.949536 6.814950 8.090660 2.425309 1.434840 2.688892 0.000000 5.228701 6.253443 6.990509 8.934531 3.600317 4.515071 1.362056 1.370752 3.590776 5.690650 6.770029 4.443495 6.625546 7.566471 2.263553 2.731559 4.114693 2.355984 0.000000 3.336121 2.139302 2.591192 5.063967 2.619492 2.874570 4.483487 6.269544 6.793080 1.106789 2.209236 2.221753 3.379083 4.358924 3.738302 4.475235 4.000055 5.768064 5.678513 0.000000 3.345523 2.682900 2.052372 2.649865 4.327226 4.306430 6.461451 8.411914 8.814879 2.226272 1.102853 3.393339 2.197056 2.670032 5.690338 6.420712 5.647313 7.831899 7.769333 2.766118 0.000000 2.102654 2.430678 4.255705 5.182758 2.070393 3.369586 2.660164 5.041313 6.356193 2.209443 3.367279 1.102542 3.232076 3.863860 2.638431 4.001575 4.269800 5.044176 4.016415 2.818198 4.171263 0.000000 2.109890 4.172089 2.545422 2.782395 3.818798 3.709721 5.856044 7.571450 7.867422 3.323122 2.184205 3.194681 1.106466 2.198905 5.025294 5.611208 4.875235 6.951701 7.048571 4.118069 2.789626 4.088957 0.000000 2.653309 4.113811 4.636485 2.145497 5.046669 5.561778 6.360120 8.481050 9.371530 4.130410 3.538186 3.872175 2.178190 1.108234 6.043720 7.044819 6.729653 8.244106 7.611655 5.215574 3.747367 4.184826 2.544530 0.000000 2.732418 2.574621 4.212813 2.058745 4.722316 5.365521 6.079564 8.387157 9.390905 3.049057 2.808623 3.309143 2.179972 1.100463 5.811597 6.941363 6.645589 8.190969 7.423322 4.113739 2.769553 3.506505 3.105554 1.797590 0.000000 3.894430 0.990276 3.894655 4.068031 4.439877 5.020092 5.849750 8.054893 8.974634 2.020996 2.718109 3.267895 3.559494 3.605520 5.516795 6.573201 6.255217 7.813526 7.157477 2.434827 2.486553 3.411810 4.578350 4.554552 2.872774 0.000000 3.061953 4.003105 1.013498 4.786868 2.649508 1.797992 5.107943 6.410527 6.268765 2.569187 2.016492 2.850531 2.772800 4.250672 3.911011 4.091682 2.987024 5.515821 6.174280 2.540403 2.890027 3.932865 2.759069 4.937948 4.645444 4.330266 0.000000 5.031039 6.464598 4.288749 7.874253 3.236150 2.109333 4.655780 4.530042 3.386527 5.061983 5.183030 4.563829 5.537898 7.062261 3.350861 2.293467 1.088495 3.226585 5.023923 4.694558 6.151893 5.306164 5.357330 7.447918 7.431734 7.012937 3.307621 0.000000 4.056681 4.899160 4.176543 0.990646 6.108991 6.138968 8.000529 9.975179 10.434848 4.713186 3.451027 5.083614 2.716474 2.027143 7.358527 8.110950 7.391200 9.461317 9.282795 5.596470 3.138256 5.738331 2.601339 2.400210 2.889505 4.916517 4.857733 7.852668 0.000000 5.912222 6.771126 7.915870 9.553317 4.522306 5.545377 2.091006 2.091166 4.428609 6.407805 7.564903 5.159391 7.352687 8.142591 3.258850 3.824982 5.205798 3.322932 1.093847 6.450050 8.522842 4.542394 7.842174 8.119008 7.909250 7.685989 7.147858 6.116549 9.952230 0.000000 6.953282 8.426433 7.020118 10.317584 4.904598 4.424378 4.889177 3.280031 1.016123 7.211974 7.688373 6.370432 7.858274 9.288467 4.126339 2.725584 3.076226 2.096755 4.441769 6.826141 8.718673 6.726892 7.762649 9.497279 9.548817 9.113024 6.013371 2.852016 10.343503 5.352518 0.000000 7.646752 9.043245 8.274390 11.256061 5.607821 5.533888 4.755940 2.488504 1.019132 8.012710 8.715782 6.997190 8.770939 10.082071 4.479279 3.370942 4.293365 2.054530 3.854523 7.683877 9.770544 7.087632 8.799807 10.194578 10.228265 9.814127 7.271885 4.395286 11.362233 4.494601 1.763098 0.000000 C10H13N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:17,14,19,16,13,11,10,18,15,12,9,8,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s3s10;s1s5s10;s1s11;s4s13;s5s7;s15;s6s16;s8s9s16;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s17;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9393647 0.1959005 0.1809828 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= 9870 NPrTT= 51159 LenC2= 8683 LenP2D= 28494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.48D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -962.042079986391 -961.968392268941 0.073687717450 -962.259092749575 -0.290700480634 -962.282643295496 -0.023550545921 -962.301375680692 -0.018732385196 -962.307793226347 -0.006417545655 -962.308295687318 -0.000502460971 -962.308324807861 -0.000029120542 -962.308336341154 -0.000011533293 -962.308224137339 0.000112203815 -962.308224296103 -0.000000158764 -962.308224467083 -0.000000170980 -962.308224644715 -0.000000177633 -962.308224660759 -0.000000016043 -962.308224661444 -0.000000000685 -962.308224661647 -0.000000000203 -962.308224661651 -0.000000000005 -962.308224661663 -0.000000000012 -962.308224662 18 9.581645972002e+02 -5.220942559290e+03 1.815570618349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 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= 1.03D-14 1.01D-09 XBig12= 4.38D+02 1.34D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 2.43D+02 3.08D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 9.99D-01 7.84D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 7.06D-04 2.05D-03. 81 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.25D-07 2.70D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.89D-11 4.91D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 2.04D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.145 0.200 154.529 6.738 -1.505 92.841 392.362 -4.279 325.337 23.798 -3.284 148.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2158.700S 2018-02-21T03:04:03.000+01:00 -18.77896 -18.77642 -18.76294 -18.73635 -14.09483 -14.06367 -14.04825 -14.01616 -14.01194 -10.01959 -10.00458 -9.99596 -9.97764 -9.97151 -9.96453 -9.95409 -9.95200 -9.94487 -9.94023 -1.00205 -0.96187 -0.93934 -0.92728 -0.92538 -0.90974 -0.88008 -0.81856 -0.79441 -0.74581 -0.70235 -0.69701 -0.63563 -0.62330 -0.61069 -0.58530 -0.55223 -0.54796 -0.53056 -0.51503 -0.48287 -0.47831 -0.47118 -0.46379 -0.44750 -0.44686 -0.42896 -0.42139 -0.41731 -0.40864 -0.40082 -0.38433 -0.37816 -0.37030 -0.34845 -0.33617 -0.33569 -0.33018 -0.29864 -0.29438 -0.28282 -0.27080 -0.26205 -0.26143 -0.25503 -0.23820 -0.23511 -0.22306 -0.22017 -0.21607 -0.20093 -0.09165 -0.05485 -0.02944 0.01896 0.02389 0.02800 0.06272 0.06958 0.07465 0.08236 0.08437 0.09275 0.10228 0.10962 0.12007 0.12912 0.13152 0.13754 0.13940 0.14666 0.15870 0.16423 0.16875 0.17143 0.18111 0.20391 0.20532 0.21219 0.21405 0.22276 0.23166 0.23659 0.23797 0.24812 0.25631 0.25720 0.26958 0.27650 0.28603 0.29410 0.30413 0.30942 0.31992 0.32932 0.33477 0.34466 0.34913 0.35802 0.36096 0.37189 0.37495 0.38712 0.39114 0.39234 0.40045 0.41129 0.42057 0.42874 0.44797 0.45361 0.46029 0.46941 0.48841 0.49360 0.50709 0.51614 0.53118 0.55302 0.57584 0.58940 0.60338 0.60934 0.61320 0.62936 0.63882 0.65689 0.66718 0.68580 0.68844 0.69606 0.71249 0.73721 0.76267 0.78282 0.78645 0.80282 0.81688 0.82180 0.83087 0.84256 0.85911 0.88914 0.90454 0.91774 0.92547 0.95646 0.96355 0.97270 0.98079 1.00087 1.01483 1.02409 1.02602 1.05899 1.06585 1.07914 1.09484 1.10905 1.13838 1.14973 1.15758 1.18838 1.20399 1.21566 1.25972 1.29405 1.30666 1.31679 1.37596 1.41333 1.45467 1.51408 1.53412 1.62747 1.72847 1.78301 1.82395 22.30654 22.41525 22.46203 22.50522 22.54664 22.56939 22.57296 22.61460 22.63994 22.68851 31.42765 31.43971 31.48040 31.52419 31.54131 41.46898 41.50786 41.54532 41.58243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.249455 -0.442124 -0.448611 -0.436457 -0.131790 -0.062447 -0.042469 -0.080297 -0.614345 -0.197096 -0.174556 -0.116664 -0.101099 -0.378116 0.189792 0.016529 -0.379480 0.192558 -0.343616 0.267735 0.272026 0.297942 0.255887 0.215092 0.254683 0.351688 0.352171 0.271217 0.339494 0.250839 0.327935 0.343032 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 O O O O N N N N N C C C C C C C C C C -0.249455 -0.090435 -0.096440 -0.096963 -0.131790 -0.062447 -0.042469 -0.080297 0.056623 0.070639 0.097470 0.181277 0.154789 0.091659 0.189792 0.016529 -0.108263 0.192558 -0.092776 0.00000 -1.59677534e+00 1.36157770e+00 3.88221180e-03 2.26144598e+02 2.00095077e-01 1.54529283e+02 6.73841352e+00 -1.50498262e+00 9.28414028e+01 -16.2567 -0.0008 -0.0008 0.0003 4.4258 7.8075 31.8331 37.9737 63.4537 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 31.0224 37.8271 63.4484 87.6453 125.1163 138.0015 150.2633 186.5567 200.4986 213.5254 234.5342 273.7822 274.7472 301.0245 315.5221 319.7450 355.7038 373.3397 420.6090 443.4195 463.1973 507.5951 528.4040 540.5991 553.9008 559.1898 624.3228 643.8339 678.2104 690.6051 705.3142 754.9550 769.5535 793.6761 796.5910 831.0625 843.4782 866.6148 874.8915 922.4707 940.2251 952.0084 957.4771 972.4304 988.2438 998.7066 1028.4673 1045.2345 1056.7306 1073.5576 1093.6116 1153.2806 1168.6692 1188.7717 1210.1504 1219.3038 1237.5117 1248.6921 1277.7432 1286.6853 1289.3611 1309.8879 1322.9266 1326.7710 1340.6498 1352.2482 1359.5650 1361.5384 1382.4137 1410.1911 1433.0984 1448.5745 1472.0839 1476.6984 1540.1875 1583.8872 1629.4815 2993.1594 3018.9079 3023.6525 3060.7065 3078.7767 3107.7695 3135.8599 3170.3596 3217.9507 3540.6156 3562.6778 3572.6377 3697.5473 6.3447 6.4542 6.0073 4.8147 4.9741 5.0177 4.2710 6.4467 6.5375 4.8740 4.8138 4.7933 4.7227 1.8693 1.1340 3.3878 2.4100 4.4028 4.9727 1.1624 5.4739 7.2972 4.6179 4.3946 4.0173 1.2038 7.9043 4.7384 9.9709 7.6648 6.2076 3.8917 1.1880 4.0344 5.2387 2.6188 1.6721 7.3885 3.9286 3.4018 1.4438 3.3848 2.4305 3.7786 4.4771 3.4750 4.4520 3.0907 2.1146 1.6000 4.6065 1.4103 1.3513 1.7860 1.7070 4.8292 1.4139 2.2095 1.1901 1.4056 1.2022 4.0055 1.5077 2.2932 1.6931 1.4700 2.6495 1.2280 2.0521 2.3357 3.0253 4.0007 1.0872 1.1483 6.4332 3.1034 1.7854 1.0671 1.0854 1.0876 1.0861 1.0873 1.0988 1.0705 1.0926 1.0978 1.0456 1.0663 1.0663 1.1042 0.0036 0.0054 0.0142 0.0218 0.0459 0.0563 0.0568 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