Gaussian 09 GINC-KIMIK2030 CBGUSER 000192130 EM64L-G09RevD.01 19-Oct-2017 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 256.13079999999985 0 1 AuxInfo=1/0/N:18,19,12,13,16,17,10,14,15,11,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(13,14)(16,17,18,19)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1/rA:33O1O1O1O1O1NNNNCC3CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s7;s1s6s10;s6;s6;s7s8;s7s9;s14;s15s16;s12;s13;s10;s10;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4503.inp" -scrdir="/scratch/" chk=000192130.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192130 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 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 12 12 12 13 13 13 14 15 16 16 17 18 18 18 19 19 19 11 8 9 8 9 11 12 13 10 14 15 14 15 11 20 21 18 22 23 19 24 25 16 17 17 26 27 28 29 30 31 32 33 1.22 1.2134 1.2138 1.223 1.2261 1.3858 1.4936 1.486 1.4645 1.3909 1.3951 1.4658 1.4593 1.5417 1.1251 1.1292 1.5254 1.1194 1.1117 1.5263 1.1133 1.1152 1.4196 1.4205 1.3986 1.0788 1.0789 1.0951 1.0995 1.097 1.098 1.1032 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 10 10 14 2 2 4 3 3 5 7 7 7 11 11 20 1 1 6 6 6 6 18 18 22 6 6 6 19 19 24 7 7 8 7 7 9 14 14 17 15 15 16 12 12 12 28 28 29 13 13 13 31 31 32 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 13 13 14 15 15 4 14 14 5 15 15 11 20 21 20 21 21 6 10 10 18 22 23 22 23 23 19 24 25 24 25 25 8 16 16 9 17 17 17 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 118.5467 123.9802 117.3936 126.3276 126.216 107.1813 125.5599 116.8891 117.5305 125.077 117.169 117.7476 110.606 109.8639 109.5411 108.9969 110.4665 107.3041 122.0511 121.2771 116.6669 111.2232 108.5714 108.8239 109.9047 111.1115 107.082 111.7605 109.6948 108.6171 110.9035 110.0222 105.6369 125.297 109.236 125.4595 125.6001 109.0187 125.3737 107.2412 124.8428 127.9158 107.3164 124.7872 127.8963 112.6028 111.3246 110.7872 107.1918 107.6195 107.0534 111.8813 112.4738 111.3415 106.0829 107.3706 107.3647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 14 14 14 15 15 15 10 10 15 15 10 10 14 14 2 2 4 4 3 3 5 5 7 7 20 20 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 8 8 7 7 9 9 14 14 26 26 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 1 10 1 10 18 22 23 18 22 23 19 24 25 19 24 25 11 20 21 11 20 21 8 16 8 16 9 17 9 17 7 16 7 16 7 17 7 17 1 6 1 6 1 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 26 17 26 16 27 16 27 15 27 15 27 0.2597 179.4579 176.928 -3.8738 -102.2272 18.8214 135.0479 80.8842 -158.0671 -41.8407 -75.2617 48.1688 163.1725 101.4421 -135.1275 -20.1237 83.2552 -37.1165 -154.7502 -89.9356 149.6927 32.059 5.9443 -175.0104 -179.8021 -0.7568 -5.8902 175.0675 179.8479 0.8056 -170.1028 11.0038 11.452 -167.4414 174.5822 -6.5282 -6.2877 172.6019 -12.6685 168.1266 108.2197 -70.9852 -134.1181 46.677 -60.7713 59.6407 178.6484 178.9651 -60.6229 58.3849 60.6266 -178.9615 -59.9537 -59.5671 59.7216 -179.7217 177.6886 -63.0227 57.534 61.1839 -179.5274 -58.9707 0.4206 -179.7358 179.464 -0.6924 -0.5505 179.4729 -179.5955 0.4279 0.0796 -179.9448 -179.7577 0.2179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9094 LenP2D= 29553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.53D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00250 0.00416 0.00423 0.00442 0.00591 0.00834 0.00851 0.00999 0.01259 0.01506 0.01571 0.01854 0.01927 0.02002 0.02030 0.02944 0.03745 0.04156 0.04355 0.05342 0.05362 0.05482 0.05537 0.05572 0.05673 0.05717 0.06520 0.09236 0.09355 0.09554 0.09581 0.09989 0.12692 0.12892 0.13275 0.15643 0.15833 0.15958 0.15998 0.16001 0.16015 0.16062 0.16249 0.21970 0.22245 0.22451 0.22872 0.23624 0.24084 0.24489 0.24608 0.24997 0.25022 0.25066 0.25145 0.26042 0.28321 0.28979 0.29876 0.30718 0.30896 0.31218 0.31642 0.31914 0.32134 0.32219 0.32477 0.32982 0.33551 0.33748 0.33936 0.34060 0.34136 0.34249 0.34769 0.35817 0.36130 0.36140 0.36211 0.37826 0.38330 0.41901 0.43672 0.45205 0.47814 0.54103 0.66521 0.70981 0.91836 0.94875 0.95744 0.98102 RFO step: Lambda=-6.46114652D-08. 1 2 0.00104576 0.00000044 0.00000026 0.00000004 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 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 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 2.40207 2.43941 2.44356 2.45202 2.46389 2.60068 2.81090 2.80401 2.78694 2.63895 2.65361 2.73189 2.72256 2.94315 2.08035 2.07298 2.91494 2.08386 2.08968 2.92018 2.08590 2.09003 2.66628 2.67019 2.66683 2.05314 2.05334 2.08914 2.08426 2.08850 2.08744 2.08659 2.08865 2.06218 2.17028 2.05068 2.19319 2.22139 1.84183 2.16516 2.03167 2.08578 2.15214 2.03451 2.09651 1.91192 1.89233 1.87151 1.90029 1.95613 1.93052 2.15317 2.10343 2.02642 1.95888 1.87861 1.88029 1.91709 1.93590 1.89081 1.97427 1.91577 1.87166 1.92751 1.91962 1.85012 2.17469 1.93076 2.17656 2.19170 1.92174 2.16947 1.86252 2.17829 2.24236 1.86725 2.17439 2.24151 1.94844 1.92385 1.92200 1.89403 1.88461 1.88941 1.93590 1.94666 1.92272 1.88372 1.88436 1.88851 -0.00716 3.11559 3.12412 -0.03632 -1.58489 0.52661 2.56217 1.56631 -2.60538 -0.56982 -1.61488 0.54651 2.54882 1.51646 -2.60533 -0.60302 1.17294 -0.89867 -2.98357 -1.68576 2.52582 0.44091 0.24993 -2.94174 -3.12429 -0.03277 -0.22729 2.93876 -3.13127 0.03478 -2.98371 0.21490 0.19289 -2.89168 3.11116 -0.05823 -0.03847 3.07532 -0.25380 2.90607 1.81288 -1.31044 -2.32887 0.83099 -1.03517 1.07123 -3.12843 -3.12436 -1.01796 1.06556 1.06910 -3.10769 -1.02416 -1.00692 1.09341 -3.09227 3.12132 -1.06152 1.03597 1.08531 -3.09754 -1.00004 0.01863 -3.11698 3.11008 -0.02553 -0.02407 3.10917 -3.14158 -0.00834 0.00336 -3.12946 3.13869 0.00587 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00006 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00009 0.00001 -0.00008 -0.00006 -0.00006 -0.00005 -0.00003 -0.00003 -0.00018 -0.00016 -0.00016 -0.00021 -0.00019 -0.00019 0.00048 0.00052 0.00051 0.00067 0.00070 0.00069 -0.00007 -0.00013 -0.00024 -0.00029 -0.00001 0.00006 0.00014 0.00021 -0.00037 -0.00031 -0.00038 -0.00032 -0.00007 -0.00014 -0.00001 -0.00009 0.00030 0.00019 0.00023 0.00013 0.00026 0.00016 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 0.00027 0.00013 0.00021 0.00008 -0.00005 -0.00005 0.00002 0.00001 -0.00013 -0.00012 0.00001 0.00002 -0.00002 0.00002 0.00004 0.00007 0.00008 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00008 -0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00005 0.00000 0.00001 0.00003 0.00003 0.00000 0.00001 0.00003 0.00002 0.00015 -0.00001 -0.00013 0.00008 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00003 -0.00003 0.00005 0.00003 0.00017 -0.00012 0.00003 -0.00016 0.00007 0.00008 0.00008 -0.00015 0.00006 -0.00015 0.00009 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00012 0.00009 -0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00003 -0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00006 0.00005 0.00001 -0.00009 -0.00005 0.00000 0.00005 -0.00002 -0.00006 0.00002 -0.00002 0.00003 -0.00005 0.00032 -0.00001 0.00035 -0.00098 -0.00108 -0.00111 -0.00102 -0.00111 -0.00114 0.00083 0.00070 0.00071 0.00087 0.00074 0.00075 -0.00011 -0.00026 -0.00036 -0.00078 -0.00093 -0.00104 -0.00019 -0.00064 0.00036 -0.00009 0.00038 0.00042 -0.00020 -0.00015 0.00031 0.00083 0.00013 0.00065 0.00077 0.00072 0.00091 0.00086 0.00067 0.00031 0.00091 0.00055 0.00090 0.00054 0.00031 0.00028 0.00032 0.00048 0.00045 0.00050 0.00048 0.00045 0.00050 0.00011 0.00016 0.00014 0.00016 0.00021 0.00019 0.00019 0.00024 0.00022 0.00030 0.00015 -0.00015 -0.00029 0.00034 0.00007 0.00038 0.00012 -0.00038 -0.00010 -0.00023 0.00005 -0.00002 0.00003 0.00004 0.00008 0.00006 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00006 0.00001 0.00002 0.00009 -0.00003 -0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00004 -0.00006 0.00000 0.00001 0.00003 0.00003 0.00000 0.00001 0.00004 0.00002 0.00014 -0.00002 -0.00011 0.00012 -0.00006 0.00004 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00013 -0.00009 0.00003 -0.00015 0.00008 0.00008 0.00009 -0.00015 0.00007 -0.00012 0.00008 -0.00003 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00011 0.00008 -0.00001 0.00006 -0.00005 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00006 0.00005 0.00001 -0.00008 -0.00005 0.00000 0.00005 -0.00003 -0.00007 0.00002 -0.00002 0.00004 -0.00011 0.00036 -0.00011 0.00036 -0.00106 -0.00115 -0.00117 -0.00107 -0.00115 -0.00117 0.00065 0.00055 0.00056 0.00066 0.00055 0.00056 0.00038 0.00026 0.00015 -0.00011 -0.00023 -0.00034 -0.00026 -0.00077 0.00012 -0.00038 0.00037 0.00048 -0.00006 0.00005 -0.00006 0.00052 -0.00025 0.00033 0.00071 0.00058 0.00090 0.00077 0.00096 0.00050 0.00114 0.00068 0.00116 0.00070 0.00038 0.00035 0.00039 0.00051 0.00048 0.00052 0.00053 0.00050 0.00054 0.00010 0.00015 0.00013 0.00012 0.00016 0.00015 0.00015 0.00019 0.00018 0.00056 0.00029 0.00006 -0.00022 0.00029 0.00002 0.00040 0.00013 -0.00051 -0.00022 -0.00022 0.00007 2.40205 2.43944 2.44361 2.45210 2.46395 2.60067 2.81087 2.80400 2.78695 2.63892 2.65355 2.73189 2.72258 2.94325 2.08032 2.07294 2.91496 2.08383 2.08970 2.92017 2.08590 2.09001 2.66633 2.67023 2.66677 2.05314 2.05335 2.08917 2.08429 2.08850 2.08746 2.08662 2.08866 2.06231 2.17026 2.05057 2.19331 2.22133 1.84187 2.16513 2.03166 2.08583 2.15212 2.03450 2.09654 1.91192 1.89246 1.87142 1.90032 1.95599 1.93059 2.15325 2.10352 2.02627 1.95895 1.87849 1.88036 1.91705 1.93590 1.89081 1.97426 1.91583 1.87165 1.92740 1.91970 1.85011 2.17475 1.93071 2.17652 2.19172 1.92173 2.16946 1.86254 2.17825 2.24238 1.86724 2.17436 2.24154 1.94850 1.92390 1.92201 1.89395 1.88457 1.88941 1.93596 1.94664 1.92266 1.88374 1.88434 1.88855 -0.00727 3.11595 3.12401 -0.03596 -1.58595 0.52546 2.56100 1.56524 -2.60653 -0.57099 -1.61422 0.54706 2.54938 1.51712 -2.60478 -0.60246 1.17332 -0.89840 -2.98342 -1.68587 2.52559 0.44057 0.24966 -2.94251 -3.12416 -0.03315 -0.22693 2.93924 -3.13133 0.03483 -2.98377 0.21542 0.19265 -2.89135 3.11187 -0.05765 -0.03757 3.07609 -0.25283 2.90657 1.81402 -1.30976 -2.32771 0.83169 -1.03479 1.07157 -3.12804 -3.12385 -1.01748 1.06608 1.06963 -3.10719 -1.02363 -1.00682 1.09356 -3.09214 3.12144 -1.06136 1.03612 1.08545 -3.09735 -0.99986 0.01920 -3.11670 3.11014 -0.02575 -0.02378 3.10919 -3.14118 -0.00821 0.00285 -3.12968 3.13847 0.00594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.004571 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.201126e-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 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 12 12 12 13 13 13 14 15 16 16 17 18 18 18 19 19 19 11 8 9 8 9 11 12 13 10 14 15 14 15 11 20 21 18 22 23 19 24 25 16 17 17 26 27 28 29 30 31 32 33 1.2711 1.2909 1.2931 1.2976 1.3038 1.3762 1.4875 1.4838 1.4748 1.3965 1.4042 1.4457 1.4407 1.5575 1.1009 1.097 1.5425 1.1027 1.1058 1.5453 1.1038 1.106 1.4109 1.413 1.4112 1.0865 1.0866 1.1055 1.1029 1.1052 1.1046 1.1042 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 10 10 14 2 2 4 3 3 5 7 7 7 11 11 20 1 1 6 6 6 6 18 18 22 6 6 6 19 19 24 7 7 8 7 7 9 14 14 17 15 15 16 12 12 12 28 28 29 13 13 13 31 31 32 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 13 13 14 15 15 4 14 14 5 15 15 11 20 21 20 21 21 6 10 10 18 22 23 22 23 23 19 24 25 24 25 25 8 16 16 9 17 17 17 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 118.154 124.348 117.4955 125.6605 127.2765 105.529 124.0544 116.4062 119.5064 123.3084 116.569 120.121 109.5448 108.4227 107.2297 108.8783 112.0783 110.6104 123.3678 120.5179 116.1055 112.2355 107.6364 107.7325 109.8411 110.9187 108.3352 113.1172 109.7658 107.2381 110.438 109.9863 106.0042 124.6005 110.6244 124.7077 125.5751 110.1075 124.3016 106.7144 124.8071 128.4775 106.9855 124.5835 128.4289 111.6375 110.2285 110.1224 108.5201 107.9804 108.2553 110.9191 111.5356 110.164 107.929 107.9659 108.2039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 14 14 14 15 15 15 10 10 15 15 10 10 14 14 2 2 4 4 3 3 5 5 7 7 20 20 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 8 8 7 7 9 9 14 14 26 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 1 10 1 10 18 22 23 18 22 23 19 24 25 19 24 25 11 20 21 11 20 21 8 16 8 16 9 17 9 17 7 16 7 16 7 17 7 17 1 6 1 6 1 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 26 17 26 16 27 16 27 15 27 15 -0.4102 178.51 178.9986 -2.0812 -90.8074 30.1723 146.8016 89.7428 -149.2774 -32.6481 -92.5255 31.313 146.0369 86.8868 -149.2747 -34.5508 67.2047 -51.4898 -170.9461 -96.5867 144.7188 25.2626 14.3197 -168.5494 -179.0085 -1.8776 -13.023 168.3784 -179.4086 1.9928 -170.954 12.3128 11.0521 -165.6811 178.2566 -3.3365 -2.2042 176.2028 -14.5414 166.5054 103.8705 -75.0827 -133.4347 47.6121 -59.3106 61.3768 -179.246 -179.0125 -58.325 61.0522 61.255 -178.0575 -58.6803 -57.6925 62.648 -177.1741 178.8385 -60.8209 59.357 62.1834 -177.476 -57.2981 1.0675 -178.59 178.1947 -1.4629 -1.3792 178.1423 -179.9994 -0.4779 0.1926 -179.3046 179.8335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:18,19,12,13,16,17,10,14,15,11,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(13,14)(16,17,18,19)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1/rA:33O1O1O1O1O1NNNNCC3CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s7;s1s6s10;s6;s6;s7s8;s7s9;s14;s15s16;s12;s13;s10;s10;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.413301 0.000000 4.993081 6.737745 0.000000 3.583575 2.166577 6.427673 0.000000 4.042071 6.424182 2.165001 5.434932 0.000000 2.281088 5.909063 5.763457 4.295091 4.034017 0.000000 2.723290 3.580836 3.588386 2.843812 2.845311 3.730036 0.000000 3.581421 1.213372 5.945023 1.223015 5.366402 4.852555 2.537507 0.000000 4.066307 5.938700 1.213828 5.364518 1.226095 4.687685 2.538935 5.021797 0.000000 2.412129 4.295522 4.309843 2.810146 2.802692 2.493029 1.464532 3.107888 3.112277 0.000000 1.220006 4.726408 4.883985 3.372455 3.456119 1.385824 2.472052 3.678114 3.794935 1.541721 0.000000 2.761055 6.741354 6.716126 5.326528 5.177262 1.493631 4.939904 5.828696 5.764603 3.876509 2.475834 0.000000 3.651487 6.739912 6.167444 4.852201 4.131796 1.485958 4.342958 5.593919 5.059179 2.913235 2.535836 2.545852 0.000000 3.212087 2.286794 4.508609 2.302477 4.181141 4.640219 1.390876 1.465756 3.657677 2.548100 3.312598 5.709389 5.390163 0.000000 3.460902 4.509340 2.284875 4.181657 2.301955 4.563066 1.395099 3.663145 1.459318 2.550586 3.370832 5.679459 5.147441 2.242146 0.000000 4.118750 2.847131 4.182173 3.620787 4.555243 5.788670 2.291470 2.564752 3.683321 3.711009 4.418870 6.777918 6.584665 1.419601 2.270766 0.000000 4.243032 4.186347 2.839824 4.550578 3.626049 5.750528 2.292504 3.688528 2.558777 3.711821 4.446450 6.762677 6.462435 2.268975 1.420459 1.398584 0.000000 3.609749 6.897744 8.060216 5.427488 6.485845 2.491484 5.803731 6.100466 7.045885 4.701444 3.401610 1.525438 3.258613 6.337073 6.759792 7.523403 7.749972 0.000000 4.318287 7.545148 5.453677 5.787756 3.346199 2.493811 4.557442 6.358061 4.474764 3.313708 3.238701 3.466395 1.526252 5.827516 4.983712 6.823713 6.393150 4.522119 0.000000 3.061217 4.018548 5.296749 2.134288 3.765812 2.864854 2.128484 2.816913 4.100066 1.125092 2.184492 4.248998 3.036105 2.759961 3.402613 4.096143 4.386992 4.742521 3.740617 0.000000 3.216680 5.320040 3.972200 3.801478 2.084985 2.720500 2.127518 4.127073 2.772757 1.129225 2.206701 4.164134 2.663282 3.413765 2.734840 4.388961 4.081201 5.148520 2.571554 1.815702 0.000000 2.325830 6.533538 6.430070 5.447230 5.207303 2.132838 4.848327 5.729652 5.591506 4.072021 2.544539 1.119403 3.447345 5.513919 5.449906 6.424923 6.391356 2.177783 4.173170 4.610585 4.486729 0.000000 3.657751 7.773252 6.953869 6.304710 5.349813 2.130331 5.656757 6.814891 6.076457 4.546681 3.274942 1.111689 2.685281 6.574652 6.242054 7.589856 7.413087 2.187332 3.252078 4.992244 4.584314 1.794434 0.000000 3.964741 6.277217 6.388906 4.239460 4.347364 2.136005 4.143793 5.118730 5.213430 2.688693 2.785577 3.364764 1.113290 5.074557 5.115992 6.354213 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5.526026 1.487463 4.925629 5.522300 6.012698 3.870317 2.457298 0.000000 3.702888 6.700910 6.342950 4.820726 4.262049 1.483819 4.338499 5.521564 5.153693 2.904309 2.529829 2.540125 0.000000 2.944039 2.327266 4.529399 2.370931 4.249499 4.515946 1.396470 1.445653 3.630633 2.554684 3.169680 5.517639 5.344559 0.000000 3.566918 4.531859 2.326848 4.229791 2.379280 4.612205 1.404230 3.631997 1.440716 2.579812 3.446799 5.746314 5.174017 2.229797 0.000000 3.875451 2.834029 4.183063 3.674224 4.634376 5.667142 2.308447 2.530504 3.661335 3.723090 4.297558 6.586164 6.535921 1.410936 2.270063 0.000000 4.194034 4.194424 2.816205 4.610187 3.690675 5.716217 2.309263 3.663257 2.523233 3.732888 4.430506 6.709571 6.448317 2.264422 1.413002 1.411225 0.000000 3.472353 6.373068 8.329866 5.030318 6.781920 2.515635 5.703183 5.655049 7.216361 4.648938 3.310754 1.542521 3.369121 6.030559 6.738239 7.202875 7.590229 0.000000 4.524477 7.776474 5.923087 6.045205 3.799484 2.527869 4.878514 6.570389 4.896267 3.618119 3.416569 3.357117 1.545292 6.092648 5.337819 7.094135 6.698129 4.523396 0.000000 3.062711 4.169456 5.318043 2.231424 3.742897 2.880279 2.100735 2.888715 4.044380 1.100874 2.178784 4.246278 3.066238 2.802717 3.375010 4.124093 4.385585 4.703728 4.064416 0.000000 3.256170 5.376520 4.005063 3.859838 2.065914 2.738465 2.082485 4.119797 2.725586 1.096974 2.216607 4.180456 2.699987 3.400760 2.693019 4.374068 4.048814 5.162024 2.981919 1.807063 0.000000 2.402334 6.181696 6.767251 5.247599 5.544916 2.102972 4.846148 5.436600 5.832359 4.073982 2.545069 1.102733 3.390884 5.323046 5.514287 6.221118 6.326771 2.179465 3.996307 4.628959 4.458458 0.000000 3.758839 7.459503 7.425774 6.068386 5.780941 2.106497 5.691133 6.541957 6.427355 4.557716 3.292320 1.105814 2.608424 6.435931 6.387291 7.470618 7.445009 2.195505 3.022240 4.974212 4.631129 1.790543 0.000000 3.950656 6.333495 6.224662 4.288183 4.090630 2.127882 3.970907 5.097949 4.974733 2.508486 2.699839 3.412845 1.103809 4.972844 4.910074 6.220232 6.187925 4.019655 2.190335 2.365387 2.292179 4.214391 3.660037 0.000000 4.384537 7.308313 7.445535 5.348147 5.356566 2.097046 5.315451 6.187838 6.258887 3.865374 3.331042 2.608143 1.105996 6.206168 6.234652 7.458211 7.473207 3.042575 2.186200 3.837799 3.765249 3.650755 2.487736 1.764878 0.000000 4.592799 2.667778 5.065736 4.133480 5.706303 6.549558 3.346739 2.869715 4.683987 4.709555 5.173967 7.363447 7.492623 2.218382 3.331441 1.086473 2.253883 7.851782 8.124493 5.004339 5.426869 6.938631 8.301095 7.175946 8.367215 0.000000 5.114050 5.082972 2.633346 5.680183 4.145457 6.634556 3.348104 4.687306 2.857010 4.725333 5.390964 7.581144 7.343899 3.326091 2.218148 2.253527 1.086582 8.538784 7.438909 5.422110 4.908338 7.126440 8.258725 7.121713 8.394817 2.762599 0.000000 4.205739 6.829478 8.797993 5.199401 7.047300 2.796934 6.079485 6.031723 7.619356 4.865210 3.766879 2.204349 3.171517 6.483814 7.193695 7.754609 8.141665 1.105525 4.431065 4.726915 5.291321 3.109105 2.569238 3.709871 2.542312 8.440480 9.128215 0.000000 3.049078 5.433379 8.229798 4.252997 6.840214 2.790254 5.300318 4.837894 7.109581 4.422204 3.134287 2.184574 3.842140 5.391850 6.423778 6.562792 7.127147 1.102943 5.130758 4.384302 5.140351 2.510210 3.106626 4.270444 3.696039 7.110869 8.107244 1.792562 0.000000 4.230005 7.141696 9.127574 5.996792 7.669014 3.465282 6.658119 6.542330 8.077003 5.674214 4.255213 2.184897 4.302131 6.928366 7.623213 8.024065 8.414400 1.105184 5.287222 5.787847 6.168115 2.527271 2.529923 5.048822 3.882589 8.617436 9.320671 1.788279 1.789300 0.000000 4.732943 8.318563 6.355943 6.725089 4.428587 2.789921 5.538921 7.179861 5.439590 4.358865 3.815387 3.130319 2.197061 6.695849 5.915838 7.634328 7.215395 4.402343 1.104627 4.907190 3.828808 3.670609 2.495182 3.110432 2.552626 8.638772 7.904614 4.428853 5.159172 4.970022 0.000000 4.359192 7.491546 4.861878 5.928011 2.749815 2.836594 4.270602 6.277439 3.887264 3.222615 3.299546 3.856513 2.204497 5.581648 4.499810 6.439203 5.878565 5.154452 1.104175 3.868499 2.388843 4.264203 3.693391 2.558521 3.113007 7.501299 6.539743 5.211045 5.612734 5.956092 1.786153 0.000000 5.546854 8.582275 6.553984 6.709662 4.345820 3.472959 5.648731 7.339911 5.557583 4.361038 4.378025 4.281272 2.187928 6.896260 6.099305 7.921051 7.495579 5.280439 1.105263 4.637675 3.618894 5.021156 3.847110 2.529120 2.510256 8.965873 8.219700 4.990651 5.933054 6.031982 1.787452 1.789781 0.000000 0.4416134 0.3158755 0.2085930 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9086 LenP2D= 29474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.42D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -982.535135134850 -982.641735039473 -0.106599904623 -982.460351293320 0.181383746153 -980.364096260246 2.096255033073 -980.364155103283 -0.000058843037 -979.754646534445 0.609508568838 -977.643566177988 2.111080356457 -968.513802441936 9.129763736052 -982.576962223989 -14.063159782052 -980.893502016623 1.683460207365 -983.078599594239 -2.185097577616 -983.130490223061 -0.051890628822 -983.167332235778 -0.036842012717 -983.176653621939 -0.009321386161 -983.182238453517 -0.005584831578 -983.183230405927 -0.000991952410 -983.183308830661 -0.000078424734 -983.183315937924 -0.000007107264 -983.183316487608 -0.000000549683 -983.183316648783 -0.000000161175 -983.183316705405 -0.000000056622 -983.183316712773 -0.000000007368 -983.183316715139 -0.000000002366 -983.183316715641 -0.000000000502 -983.183316715983 -0.000000000343 -983.183316715975 0.000000000008 -983.183316716009 -0.000000000034 -983.183316716 27 9.800715668296e+02 -5.370714051504e+03 1.871837597123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.71419921e-01 -3.22342397e-01 -8.41259760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 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 1 -0.029693511 0.016397172 0.063484789 -0.064036120 0.066607628 0.041733256 -0.061291834 -0.072156548 0.036404037 0.080287962 0.023245182 -0.051983781 0.083444859 -0.017163723 -0.043989667 0.006575402 -0.001811199 -0.001041518 0.007082643 0.000266747 -0.009349062 -0.013614122 -0.084068688 0.008332197 -0.020670765 0.081616649 0.006676508 0.015511379 -0.003325442 -0.029816928 0.029097338 -0.013190692 -0.048574298 -0.007959094 -0.006512421 0.005399790 0.000814194 0.007867480 -0.000944506 -0.013636765 -0.010728522 0.008328704 -0.015641952 0.010184055 0.007580958 0.008911691 0.012701515 -0.003417230 0.010032448 -0.011880370 -0.003458103 0.001023967 0.007147401 0.003073615 -0.003255356 -0.009463800 -0.002695044 -0.004487595 -0.010004596 0.010791156 -0.008912287 0.017273877 0.011761019 0.002688201 0.000848281 -0.010480066 -0.002015349 0.001823077 -0.001896070 0.001079005 -0.002443534 0.002319305 -0.006793831 -0.000054551 0.002112541 -0.004306523 0.003785312 0.001699858 -0.003966171 -0.004154241 0.001658099 0.003862415 -0.000681008 -0.006040697 -0.003641934 0.000776035 0.000460401 0.004118748 -0.000632048 0.004281401 0.003171873 -0.000810376 0.004003354 0.003196284 -0.000988847 -0.000465071 0.003024803 -0.000469803 -0.005948948 0.084068688 0.025945149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.220758226830 -983.220793256384 -0.000035029554 -983.220789726950 0.000003529434 -983.220793433872 -0.000003706922 -983.220793714823 -0.000000280950 -983.220793776599 -0.000000061776 -983.220793780570 -0.000000003971 -983.220793783834 -0.000000003264 -983.220793783847 -0.000000000014 -983.220793783880 -0.000000000032 -983.220793783874 0.000000000006 -983.220793784 11 9.789723698637e+02 -5.342198438049e+03 1.858439206571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V 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0.09793 0.11107 1.17433 0.81422 0.77689 0.21984 0.90120 0.77680 0.88644 0.00377 -0.08216 0.13389 1.17430 0.81427 0.77184 0.21839 0.89996 0.77078 0.90539 0.03734 -0.07814 0.15133 1.17434 0.81417 0.75525 0.54493 0.89479 0.92184 0.81326 0.13590 0.05718 0.19770 1.17435 0.81418 0.75726 0.53792 0.89841 0.92628 0.80060 0.14336 0.06298 0.18920 1.17425 0.81439 0.72652 0.67956 0.92284 0.86495 0.92099 0.21570 0.12777 0.20778 1.17424 0.81437 0.72539 0.68478 0.93504 0.84954 0.92607 0.22941 0.09826 0.21102 0.50163 0.19875 0.50245 0.20074 0.50910 0.22990 0.51590 0.27399 0.51873 0.23822 0.51430 0.25628 0.50469 0.19878 0.50467 0.19711 0.51057 0.28365 0.50825 0.23600 0.50852 0.27011 0.50963 0.27073 0.50862 0.24127 0.50828 0.26862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O 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 H -0.272374 -0.188009 -0.193352 -0.215380 -0.240508 -0.118699 -0.181446 0.055495 0.050138 -0.556697 0.274122 -0.348791 -0.387517 0.394765 0.334560 -0.309371 -0.304554 -0.654747 -0.648136 0.299620 0.296809 0.261004 0.210111 0.243051 0.229412 0.296526 0.298217 0.205783 0.255748 0.221367 0.219638 0.250110 0.223105 0.00000 1.22504806e+00 -3.41312519e-01 -6.89774413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1138 -0.8675 -1.7532 3.6772 -87.0215 -139.8239 -111.4260 -3.2164 -3.3204 -3.6515 25.7357 -27.0668 1.3311 -3.2164 -3.3204 -3.6515 -11.1966 -6.1078 14.0791 30.0262 1.1054 19.7144 -3.3757 -4.6666 17.0313 8.7360 -3516.2521 -2677.2826 -624.0102 -69.5997 -42.4588 -77.4806 -263.3336 0.0247 -222.8318 -1084.5443 -697.8261 -493.8455 -65.0204 9.5433 -14.6115 0 -983.2207938 4.066E-9 2.303E-5 19.133835,-20.1234984,0.9896634,-2.39131,-2.4686477,-2.7148134 C01 [X(C10H14N4O5)] 1.2250481 -0.3413125 -0.6897744 @ 0.000022524 -0.000035983 -0.000029239 -0.000003911 0.000021498 0.000025319 -0.000009745 -0.000018770 0.000006817 0.000024791 0.000032201 -0.000008782 0.000021173 -0.000005602 0.000001383 -0.000039261 -0.000035682 0.000013037 -0.000052678 -0.000000157 0.000025154 -0.000027649 -0.000032030 -0.000009190 -0.000011329 0.000011195 -0.000034836 -0.000003941 -0.000050661 -0.000081492 0.000013330 0.000073554 0.000064470 0.000015668 0.000001910 -0.000020133 0.000012727 0.000007212 -0.000007808 0.000046602 -0.000012358 0.000024715 0.000049236 0.000034778 0.000009289 -0.000038980 -0.000037307 -0.000022101 -0.000012245 0.000030755 0.000031195 -0.000000478 -0.000019930 0.000022316 -0.000012056 0.000018706 0.000001541 0.000011191 0.000000800 0.000017000 -0.000013001 0.000000565 0.000018479 -0.000001179 0.000003712 -0.000010989 0.000003070 -0.000004407 0.000005954 0.000005702 -0.000006060 -0.000009237 -0.000007474 0.000003990 -0.000001562 0.000004402 0.000006324 0.000001196 0.000006564 -0.000008621 0.000005818 0.000003053 0.000010674 -0.000012792 -0.000002298 0.000007324 -0.000001134 0.000006897 -0.000003351 -0.000007928 0.000005647 -0.000004316 -0.000001224 -0.000022561 -0.000000372 -0.000004324 0.000006208 0.000010406 -0.000010912 256.13079999999985 AuxInfo=1/0/N:18,19,12,13,16,17,10,14,15,11,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(13,14)(16,17,18,19)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1/rA:33O1O1O1O1O1NNNNCC3CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s7;s1s6s10;s6;s6;s7s8;s7s9;s14;s15s16;s12;s13;s10;s10;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000192130 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.13079999999985 0 1 AuxInfo=1/0/N:18,19,12,13,16,17,10,14,15,11,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(13,14)(16,17,18,19)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1/rA:33O1O1O1O1O1NNNNCC3CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s7;s1s6s10;s6;s6;s7s8;s7s9;s14;s15s16;s12;s13;s10;s10;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5387.inp" -scrdir="/scratch/" chk=000192130-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192130 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 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000048 0.053166 0.016575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.352644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.5660622162 218 512 218 71 71 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:18,19,12,13,16,17,10,14,15,11,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(13,14)(16,17,18,19)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1/rA:33O1O1O1O1O1NNNNCC3CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s7;s1s6s10;s6;s6;s7s8;s7s9;s14;s15s16;s12;s13;s10;s10;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.958737 0.000000 5.358872 6.778230 0.000000 3.287790 2.286029 6.526770 0.000000 4.448545 6.539476 2.285545 5.536359 0.000000 2.331104 5.721301 6.022768 4.154800 4.295301 0.000000 2.730297 3.632429 3.650424 2.886138 2.912317 3.722310 0.000000 3.161290 1.290879 5.952386 1.297554 5.415931 4.657440 2.516508 0.000000 4.351812 5.949479 1.293078 5.399473 1.303837 4.862051 2.530113 4.979818 0.000000 2.460086 4.347013 4.421679 2.838184 2.886577 2.491169 1.474786 3.091532 3.146875 0.000000 1.271122 4.517436 5.159380 3.205821 3.751193 1.376219 2.477394 3.445864 3.992185 1.557451 0.000000 2.788430 6.391655 7.064937 5.080580 5.526025 1.487463 4.925629 5.522300 6.012698 3.870317 2.457298 0.000000 3.702888 6.700910 6.342950 4.820726 4.262049 1.483819 4.338499 5.521564 5.153693 2.904310 2.529829 2.540125 0.000000 2.944039 2.327266 4.529398 2.370932 4.249498 4.515946 1.396470 1.445653 3.630633 2.554684 3.169680 5.517639 5.344559 0.000000 3.566918 4.531860 2.326847 4.229792 2.379280 4.612206 1.404230 3.631998 1.440715 2.579813 3.446799 5.746314 5.174016 2.229797 0.000000 3.875451 2.834029 4.183062 3.674224 4.634375 5.667142 2.308446 2.530504 3.661334 3.723089 4.297557 6.586164 6.535921 1.410935 2.270063 0.000000 4.194033 4.194424 2.816205 4.610186 3.690675 5.716217 2.309262 3.663257 2.523234 3.732887 4.430505 6.709571 6.448317 2.264421 1.413002 1.411225 0.000000 3.472353 6.373068 8.329867 5.030318 6.781920 2.515635 5.703184 5.655049 7.216361 4.648938 3.310755 1.542522 3.369121 6.030559 6.738239 7.202876 7.590229 0.000000 4.524478 7.776474 5.923087 6.045205 3.799484 2.527869 4.878515 6.570389 4.896267 3.618120 3.416570 3.357118 1.545293 6.092649 5.337819 7.094135 6.698129 4.523397 0.000000 3.062711 4.169455 5.318042 2.231423 3.742897 2.880280 2.100735 2.888715 4.044380 1.100874 2.178784 4.246279 3.066239 2.802717 3.375010 4.124092 4.385584 4.703729 4.064417 0.000000 3.256171 5.376521 4.005063 3.859839 2.065913 2.738466 2.082485 4.119798 2.725586 1.096975 2.216608 4.180456 2.699987 3.400761 2.693019 4.374068 4.048814 5.162025 2.981920 1.807064 0.000000 2.402333 6.181695 6.767251 5.247599 5.544915 2.102972 4.846149 5.436600 5.832358 4.073982 2.545069 1.102733 3.390884 5.323046 5.514287 6.221118 6.326770 2.179466 3.996308 4.628959 4.458458 0.000000 3.758839 7.459503 7.425774 6.068387 5.780940 2.106497 5.691133 6.541957 6.427355 4.557716 3.292321 1.105814 2.608424 6.435931 6.387291 7.470618 7.445009 2.195506 3.022240 4.974213 4.631129 1.790543 0.000000 3.950655 6.333494 6.224662 4.288183 4.090630 2.127881 3.970907 5.097949 4.974733 2.508486 2.699839 3.412845 1.103809 4.972844 4.910074 6.220232 6.187925 4.019655 2.190335 2.365388 2.292179 4.214390 3.660036 0.000000 4.384537 7.308312 7.445535 5.348147 5.356565 2.097045 5.315451 6.187837 6.258886 3.865374 3.331042 2.608143 1.105996 6.206168 6.234652 7.458211 7.473206 3.042575 2.186200 3.837799 3.765248 3.650755 2.487736 1.764878 0.000000 4.592799 2.667779 5.065735 4.133481 5.706303 6.549559 3.346739 2.869715 4.683987 4.709555 5.173967 7.363447 7.492623 2.218382 3.331441 1.086473 2.253882 7.851783 8.124493 5.004339 5.426869 6.938631 8.301096 7.175946 8.367215 0.000000 5.114050 5.082973 2.633345 5.680183 4.145457 6.634556 3.348104 4.687306 2.857010 4.725333 5.390963 7.581144 7.343898 3.326090 2.218147 2.253527 1.086583 8.538784 7.438909 5.422109 4.908338 7.126440 8.258725 7.121712 8.394816 2.762599 0.000000 4.205739 6.829478 8.797993 5.199401 7.047300 2.796934 6.079486 6.031723 7.619356 4.865210 3.766880 2.204349 3.171517 6.483814 7.193695 7.754609 8.141665 1.105525 4.431065 4.726915 5.291321 3.109105 2.569238 3.709871 2.542312 8.440481 9.128215 0.000000 3.049078 5.433380 8.229798 4.252998 6.840214 2.790254 5.300319 4.837895 7.109581 4.422204 3.134287 2.184573 3.842139 5.391850 6.423778 6.562792 7.127147 1.102942 5.130758 4.384303 5.140351 2.510210 3.106626 4.270444 3.696038 7.110870 8.107244 1.792562 0.000000 4.230005 7.141696 9.127574 5.996792 7.669014 3.465282 6.658120 6.542330 8.077003 5.674214 4.255213 2.184897 4.302131 6.928366 7.623213 8.024065 8.414399 1.105183 5.287222 5.787848 6.168115 2.527272 2.529924 5.048821 3.882589 8.617437 9.320671 1.788278 1.789299 0.000000 4.732943 8.318563 6.355943 6.725089 4.428586 2.789921 5.538921 7.179861 5.439590 4.358865 3.815388 3.130319 2.197060 6.695849 5.915837 7.634328 7.215395 4.402343 1.104627 4.907190 3.828808 3.670609 2.495182 3.110431 2.552626 8.638772 7.904613 4.428853 5.159172 4.970022 0.000000 4.359192 7.491546 4.861879 5.928011 2.749815 2.836595 4.270603 6.277439 3.887264 3.222616 3.299547 3.856514 2.204498 5.581648 4.499811 6.439203 5.878565 5.154453 1.104175 3.868500 2.388843 4.264203 3.693391 2.558521 3.113007 7.501300 6.539743 5.211045 5.612735 5.956092 1.786153 0.000000 5.546854 8.582275 6.553984 6.709662 4.345819 3.472959 5.648731 7.339912 5.557583 4.361038 4.378026 4.281272 2.187928 6.896260 6.099305 7.921051 7.495579 5.280439 1.105263 4.637676 3.618894 5.021157 3.847109 2.529119 2.510255 8.965873 8.219700 4.990650 5.933054 6.031982 1.787452 1.789781 0.000000 C10H14N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:18,19,12,13,16,17,10,14,15,11,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(8,9)(13,14)(16,17,18,19)/CRV:5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1/rA:33O1O1O1O1O1NNNNCC3CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s7;s1s6s10;s6;s6;s7s8;s7s9;s14;s15s16;s12;s13;s10;s10;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4416134 0.3158755 0.2085930 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= 10153 NPrTT= 52444 LenC2= 9086 LenP2D= 29474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.42D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -982.535157835072 -982.625266785129 -0.090108950056 -980.569856271524 2.055410513604 -980.875252469904 -0.305396198380 -980.582831654775 0.292420815129 -983.013005282067 -2.430173627292 -979.238762697149 3.774242584918 -982.627190492656 -3.388427795508 -983.093061909843 -0.465871417186 -983.104731418450 -0.011669508607 -983.151758744529 -0.047027326079 -983.210114926695 -0.058356182166 -983.218608347089 -0.008493420394 -983.220547192782 -0.001938845693 -983.220709664198 -0.000162471416 -983.220729209690 -0.000019545492 -983.220811201407 -0.000081991717 -983.220800038691 0.000011162716 -983.220811710288 -0.000011671597 -983.220812292555 -0.000000582268 -983.220812454217 -0.000000161662 -983.220812500522 -0.000000046305 -983.220812507585 -0.000000007063 -983.220812509322 -0.000000001737 -983.220812509443 -0.000000000121 -983.220812509481 -0.000000000038 -983.220812509 26 9.789722341103e+02 -5.342198280967e+03 1.858439172131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185721. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 9.83D+02 2.21D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 6.83D+02 5.47D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.15D+00 1.43D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.81D-03 4.18D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.14D-07 6.28D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.48D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 7.07D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.139 -0.333 208.505 26.048 -0.404 110.072 403.515 8.046 519.966 127.910 5.830 244.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2551.500S 2017-10-19T10:24:34.000+02:00 -18.81533 -18.81486 -18.81271 -18.81268 -18.75015 -14.23343 -14.23040 -14.12013 -14.05124 -10.02470 -10.02435 -10.01826 -9.97235 -9.96045 -9.95354 -9.95158 -9.94495 -9.90663 -9.89717 -1.12565 -1.12432 -0.98037 -0.96764 -0.96585 -0.95831 -0.87385 -0.79695 -0.78930 -0.72905 -0.71830 -0.70468 -0.67650 -0.61340 -0.60206 -0.59583 -0.57987 -0.53797 -0.51970 -0.50158 -0.49817 -0.49359 -0.48382 -0.47627 -0.46319 -0.45963 -0.45273 -0.44159 -0.42644 -0.41865 -0.41523 -0.40404 -0.39645 -0.39217 -0.38259 -0.36528 -0.35950 -0.34942 -0.33629 -0.33045 -0.32641 -0.31466 -0.28374 -0.28015 -0.27785 -0.27179 -0.26755 -0.26032 -0.25600 -0.24932 -0.22424 -0.22095 -0.16481 -0.13203 -0.04114 -0.03347 -0.00279 0.02832 0.04465 0.05437 0.06570 0.07787 0.08062 0.08335 0.09165 0.09900 0.10374 0.10958 0.11502 0.11829 0.13115 0.13617 0.14115 0.14221 0.14871 0.15975 0.16366 0.16976 0.17306 0.18195 0.18519 0.19030 0.19940 0.20759 0.21347 0.22461 0.23595 0.23660 0.25335 0.26240 0.26700 0.27733 0.28090 0.28384 0.28765 0.30219 0.30709 0.31240 0.31588 0.31792 0.34060 0.34986 0.35752 0.36087 0.36264 0.36904 0.37945 0.38813 0.39616 0.41059 0.42475 0.43253 0.44514 0.46754 0.47398 0.48543 0.48760 0.49794 0.50640 0.51614 0.53436 0.54405 0.56207 0.56902 0.57135 0.57848 0.61013 0.62225 0.64896 0.65386 0.65753 0.67379 0.70064 0.70831 0.72153 0.74531 0.75275 0.76743 0.78188 0.79333 0.80193 0.82614 0.85275 0.86154 0.87435 0.88004 0.88928 0.90531 0.92132 0.93905 0.94103 0.95865 0.97184 0.98338 0.99926 1.01469 1.02426 1.05995 1.07785 1.08493 1.10454 1.10818 1.14356 1.15887 1.16553 1.18842 1.23917 1.24553 1.31787 1.33450 1.35429 1.38345 1.41816 1.45424 1.50921 1.56116 1.60202 1.73574 1.74434 1.76346 22.27826 22.40601 22.41145 22.49154 22.51852 22.54463 22.57876 22.61070 22.63404 22.68712 31.30391 31.34168 31.47591 31.49781 41.43969 41.44657 41.53322 41.54861 41.56823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O 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 H -0.272291 -0.188021 -0.193347 -0.215370 -0.240472 -0.118713 -0.181189 0.055491 0.050170 -0.556809 0.274153 -0.348797 -0.387735 0.394778 0.334287 -0.309349 -0.304597 -0.654748 -0.648077 0.299651 0.296841 0.261004 0.210145 0.243103 0.229466 0.296520 0.298198 0.205769 0.255748 0.221355 0.219634 0.250114 0.223089 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 O N N N N C C C C C C C C C C -0.272291 -0.188021 -0.193347 -0.215370 -0.240472 -0.118713 -0.181189 0.055491 0.050170 0.039682 0.274153 0.122353 0.084834 0.394778 0.334287 -0.012829 -0.006399 0.028124 0.044761 0.00000 1.19145783e+00 5.77636944e-01 5.82583296e-01 1.99139003e+02 -3.32614381e-01 2.08505128e+02 2.60480358e+01 -4.04062485e-01 1.10072181e+02 -2.6534 -0.0006 0.0003 0.0006 3.1065 6.4194 23.1184 26.0701 40.0692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0674 25.9785 40.0014 49.7419 61.3263 75.8632 93.4449 93.9037 104.8743 134.4917 169.2808 210.9905 219.8428 245.0717 256.5756 290.2696 306.4634 321.7435 339.3166 361.3736 374.0873 428.3187 458.5907 482.0955 500.6661 554.3657 574.7757 584.1819 614.1043 622.1834 680.7090 689.4465 712.3069 746.6615 762.8593 781.9946 782.6474 797.2279 811.7204 893.2062 899.7338 913.7510 941.2913 992.9781 1018.1870 1028.7437 1072.6316 1081.6555 1099.3176 1133.3155 1141.3492 1145.8298 1208.5225 1211.1678 1223.4816 1234.7798 1258.5339 1297.6993 1314.6105 1332.7880 1341.1620 1347.4828 1357.5200 1364.5066 1388.5133 1390.7245 1399.3994 1411.6739 1425.8254 1443.1680 1457.2833 1469.2072 1471.3846 1473.2630 1481.8183 1484.4548 1497.9911 1503.4143 1605.7913 2986.7298 2988.2603 3008.1710 3012.1322 3056.2517 3060.5984 3071.3878 3087.3339 3088.2351 3095.3912 3104.8766 3134.6171 3246.4717 3263.5634 4.2542 4.8600 5.3854 7.2538 5.3592 8.9873 3.0567 7.7364 5.4092 3.4991 4.2111 1.8712 1.0501 6.8377 1.8914 8.1830 3.6400 4.0834 9.2777 3.5722 2.4691 2.9085 5.4467 7.1792 3.7471 3.6092 4.1985 4.1488 6.3676 5.3716 8.7037 5.3192 6.0616 5.4059 8.5909 1.3526 1.6146 1.6146 1.9191 2.9547 3.0321 1.3656 2.1481 2.7125 2.6326 1.3427 2.0940 1.8596 1.7614 5.4631 2.0982 2.1067 3.0451 3.9665 6.3781 1.5360 1.4410 1.3078 1.6113 5.3280 1.2922 9.6775 1.2890 6.9235 1.2716 2.0721 1.2711 2.1490 2.6650 4.1992 1.1096 1.3204 1.2677 1.1649 1.0549 1.0682 5.2079 1.1317 6.7811 1.0360 1.0357 1.0623 1.0624 1.0727 1.0880 1.1000 1.0992 1.0994 1.1020 1.1022 1.1012 1.0938 1.1058 0.0013 0.0019 0.0051 0.0106 0.0119 0.0305 0.0157 0.0402 0.0351 0.0373 0.0711 0.0491 0.0299 0.2420 0.0734 0.4062 0.2014 0.2491 0.6294 0.2748 0.2036 0.3144 0.6749 0.9831 0.5534 0.6535 0.8172 0.8342 1.4149 1.2251 2.3762 1.4897 1.8121 1.7757 2.9456 0.4873 0.5827 0.6046 0.7450 1.3889 1.4462 0.6718 1.1214 1.5758 1.6080 0.8373 1.4194 1.2819 1.2542 4.1342 1.6104 1.6296 2.6204 3.4282 5.6252 1.3799 1.3448 1.2976 1.6406 5.5762 1.3694 10.3529 1.3996 7.5950 1.4445 2.3612 1.4666 2.5232 3.1922 5.1529 1.3884 1.6793 1.6170 1.4897 1.3647 1.3869 6.8854 1.5070 10.3021 5.4453 5.4492 5.6637 5.6794 5.9033 6.0049 6.1136 6.1732 6.1778 6.2212 6.2605 6.3748 6.7924 6.9392 0.9001 0.9463 2.0841 0.4113 1.4496 6.9794 0.3639 1.1759 0.7789 0.4063 5.1584 6.8203 0.0633 0.8118 1.2249 1.2673 0.6107 0.5222 4.1985 9.8441 9.0850 5.7944 1.0238 6.9151 1.9545 3.6764 0.5807 3.5896 2.0415 7.8308 2.7227 19.7499 1.0858 4.4982 34.8217 13.0980 13.5253 10.9864 53.6647 8.8242 5.7651 0.5087 9.2256 1.4373 4.8034 8.3095 13.1968 10.2686 18.0426 48.8750 21.0974 48.0603 109.3708 537.2750 11.7327 30.6931 82.0818 19.0890 55.2199 181.1967 3.6051 77.0209 3.6871 167.6334 34.0511 13.0244 42.8949 95.5497 28.0131 3.5480 20.1870 8.7988 26.9758 1.1725 10.9546 9.4124 23.1816 2.9719 272.9798 25.0007 19.1041 33.2829 27.4759 22.2205 0.8095 9.2595 36.9103 30.8354 30.1914 28.6826 12.7886 3.8639 7.4504 8 8 8 8 8 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 1 0.00 -0.14 0.06 0.08 0.02 -0.14 -0.07 0.04 0.13 -0.01 0.02 -0.02 -0.04 0.03 0.08 0.00 -0.04 -0.02 0.00 0.02 -0.01 0.03 0.02 -0.07 -0.05 0.03 0.08 0.00 0.02 -0.02 0.00 -0.06 0.01 0.01 -0.14 0.02 0.00 0.06 -0.09 0.01 0.02 -0.05 -0.02 0.03 0.03 0.01 0.03 -0.03 -0.01 0.03 0.01 0.11 -0.04 0.23 -0.03 0.03 -0.22 -0.01 0.06 0.01 0.02 0.03 -0.07 -0.01 -0.33 0.05 -0.05 -0.10 -0.12 0.01 0.12 -0.07 0.00 0.09 -0.08 0.02 0.03 -0.05 -0.03 0.03 0.04 0.13 0.15 0.21 0.17 -0.09 0.37 0.11 -0.11 0.25 -0.05 -0.03 -0.25 -0.04 0.01 -0.23 -0.02 0.11 -0.27 0.00 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1480.13 1543.28 1556.26 1581.67 1630.59 1642.14 1648.59 1738.79 1742.60 1760.31 1776.57 1810.75 1867.10 1891.43 1917.58 1929.63 1938.72 1953.17 1963.22 1997.76 2000.94 2013.42 2031.08 2051.44 2076.39 2096.70 2113.86 2116.99 2119.69 2132.00 2135.80 2155.27 2163.08 2310.37 4297.23 4299.43 4328.08 4333.78 4397.26 4403.51 4419.04 4441.98 4443.28 4453.57 4467.22 4510.01 4670.94 4695.53 0.249106 0.268213 0.269158 0.199072 -982.971707 -982.952599 -982.951655 -983.021740 168.306 69.303 147.507 0.000 0.000 0.000 0.889 2.981 42.680 0.889 2.981 33.668 166.529 63.341 71.159 1 0.593 1.985 6.351 2 0.593 1.985 6.115 3 0.594 1.981 5.259 4 0.595 1.978 4.828 5 0.597 1.973 4.414 6 0.599 1.965 3.995 7 0.602 1.954 3.587 8 0.603 1.954 3.577 9 0.605 1.945 3.362 10 0.613 1.919 2.881 11 0.625 1.880 2.443 12 0.643 1.824 2.035 13 0.647 1.811 1.960 14 0.660 1.771 1.766 15 0.666 1.752 1.685 16 0.686 1.692 1.472 17 0.697 1.661 1.381 18 0.707 1.632 1.301 19 0.719 1.597 1.215 20 0.736 1.552 1.116 21 0.745 1.525 1.063 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