Gaussian 09 GINC-KIMIK2035 CBGUSER 000209364 EM64L-G09RevD.01 12-Nov-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 236.14599999999984 0 1 AuxInfo=1/0/N:18,15,16,17,13,9,10,12,11,14,8,6,7,4,5,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,17.1,18.1/rA:32O1O1NNNN2NNC3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4s6s9;s3s6s7;s1s5s9;s3;s2s4s5;s4;s5;s13;s17;s13;s13;s15;s15;s15;s16;s16;s16;s7;s17;s8;s8;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25101.inp" -scrdir="/scratch/" chk=000209364.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 000209364 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 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 13 13 13 15 15 15 16 16 16 17 17 18 18 12 14 9 11 13 10 14 15 12 14 16 10 11 8 11 27 29 30 10 12 17 19 20 21 22 23 24 25 26 18 28 31 32 1.2171 1.2159 1.4151 1.3954 1.4744 1.3909 1.4334 1.4829 1.4403 1.4258 1.4895 1.3894 1.3905 1.4256 1.4219 1.0361 1.0304 1.0309 1.4207 1.4395 1.5032 1.1167 1.131 1.1074 1.1047 1.1043 1.1067 1.1037 1.1037 1.3302 1.094 1.0829 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 14 12 12 14 10 8 8 11 7 7 29 3 3 10 4 4 6 3 3 6 1 1 5 3 3 3 17 17 19 2 2 4 4 4 4 21 21 22 5 5 5 24 24 25 13 13 18 17 17 31 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 13 13 14 15 15 14 16 16 11 11 27 27 29 30 30 10 12 12 6 9 9 6 7 7 5 9 9 17 19 20 19 20 20 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 18 28 28 31 32 32 106.1413 124.5804 129.2435 119.8527 120.4142 119.7315 126.1806 118.3541 115.4649 104.529 117.6532 108.9633 113.85 113.0761 107.4625 105.7043 106.1503 129.7119 124.1365 128.4816 120.5518 110.9652 112.195 123.7641 123.7828 120.1646 127.8562 111.979 112.2231 108.842 108.3353 112.0152 109.3499 105.8152 120.3603 122.3412 117.2984 110.0867 110.2334 110.2377 108.8998 108.8733 108.4684 109.8703 110.4022 110.3868 108.897 108.9339 108.3077 122.4365 115.394 122.1563 122.7785 124.4667 112.7523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 9 9 13 13 9 9 9 11 11 11 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 16 16 12 12 16 16 12 12 12 14 14 14 11 11 10 10 11 11 27 27 8 8 27 27 3 3 12 12 3 3 10 10 3 3 19 19 20 20 13 13 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 10 10 11 11 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 17 17 17 17 17 17 18 18 18 18 10 12 10 12 6 7 6 7 17 19 20 17 19 20 6 9 6 9 2 5 2 5 21 22 23 21 22 23 1 9 1 9 2 4 2 4 24 25 26 24 25 26 4 9 3 7 29 30 29 30 3 6 3 6 4 6 4 6 1 5 1 5 18 28 18 28 18 28 31 32 31 32 -0.9348 179.4679 -178.9596 1.4431 1.4428 -172.9083 179.3429 4.9919 125.7624 -109.6768 4.9343 -51.7874 72.7733 -172.6156 -179.898 -0.3751 0.5597 -179.9174 -179.7775 0.3446 -0.232 179.89 178.0825 57.926 -61.7912 -1.4604 -121.6169 118.6659 179.7791 -0.0564 -0.4756 179.6889 179.9959 -0.1287 0.2441 -179.8805 0.8412 -119.2807 120.9992 -179.3865 60.4917 -59.2285 -179.7525 0.6875 -1.3241 173.0257 30.6215 -85.639 -100.8866 142.8529 -167.7588 18.5366 -38.5042 147.7912 -179.4444 0.1556 0.1813 179.7814 -0.2526 179.5673 -179.7853 0.0346 154.504 -26.7911 31.7175 -149.5776 -85.2549 93.45 178.3129 -1.0799 -0.3051 -179.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 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= 9316 NPrTT= 48006 LenC2= 8369 LenP2D= 27398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.30D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00440 0.00497 0.00513 0.00686 0.00876 0.00999 0.01081 0.01160 0.01280 0.01404 0.01437 0.01543 0.01660 0.01690 0.01727 0.01770 0.02546 0.03023 0.03066 0.03827 0.04269 0.05160 0.05262 0.06504 0.07347 0.07383 0.07586 0.07610 0.10003 0.13339 0.15406 0.15759 0.15961 0.15994 0.16000 0.16000 0.16023 0.16027 0.16044 0.16068 0.16403 0.17015 0.21844 0.22153 0.22490 0.24087 0.24306 0.24926 0.24996 0.25000 0.25005 0.25020 0.25078 0.25259 0.26283 0.27133 0.30764 0.31930 0.32326 0.32897 0.32986 0.33171 0.33206 0.33271 0.33276 0.33832 0.34347 0.34439 0.35108 0.35741 0.35975 0.36132 0.37449 0.38812 0.39960 0.40923 0.41545 0.41891 0.42527 0.42872 0.43987 0.45356 0.46328 0.46877 0.47144 0.51099 0.60231 0.82980 0.97050 RFO step: Lambda=-4.56520243D-07. 1 2 3 0.00100475 0.00000133 0.00000000 0.00000134 0.00000109 0.00000109 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 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 2.41294 2.39158 2.67797 2.63114 2.79735 2.61816 2.68079 2.78727 2.73024 2.68450 2.79761 2.62316 2.58695 2.68256 2.61248 1.93087 1.94393 1.94806 2.64939 2.70316 2.86752 2.09237 2.09175 2.07809 2.08432 2.08444 2.07848 2.08319 2.08314 2.56474 2.07749 2.06924 2.07480 1.84765 2.20471 2.22817 2.09057 2.10509 2.08753 2.21433 2.05388 2.01497 1.80739 2.11453 2.02023 2.09178 1.92565 1.93786 1.93016 1.83662 2.28564 2.16092 2.20036 2.12242 1.96039 1.97271 2.14978 2.16053 2.12425 2.21526 1.94367 1.96193 1.91182 1.84369 1.92829 1.92503 1.89009 2.12852 2.12022 2.03445 1.87646 1.92163 1.92151 1.92443 1.92373 1.89623 1.87084 1.92189 1.92152 1.93023 1.93078 1.88890 2.16630 2.01677 2.09972 2.12078 2.12327 2.03869 -0.00290 3.13386 3.06507 -0.08136 -0.00025 3.12282 -3.06690 0.05618 2.15839 -1.97404 0.05816 -1.07272 1.07804 3.11024 3.13572 0.00090 -0.00797 3.14039 3.14016 -0.00235 0.00065 3.14132 3.14067 1.04375 -1.04652 -0.00302 -2.09994 2.09298 -3.13853 0.00442 0.00305 -3.13718 3.14015 -0.00053 -0.00143 3.14108 -0.00029 -2.10097 2.10084 3.14129 1.04061 -1.04076 -3.14061 -0.00525 0.00330 -3.11965 1.30878 -0.83754 -2.18873 1.94814 3.13352 -0.02857 0.36218 -2.79991 3.14089 0.00521 0.00369 -3.13199 0.00115 3.14130 3.13713 -0.00591 2.22000 -0.95166 0.07849 -3.09316 -2.01062 1.10091 3.09203 -0.01639 -0.01815 -3.12657 -0.00011 -0.00019 0.00004 -0.00009 0.00006 0.00003 0.00002 0.00000 -0.00007 0.00007 0.00000 -0.00005 -0.00007 0.00004 -0.00001 -0.00001 0.00013 0.00012 -0.00002 0.00006 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00005 -0.00003 0.00006 -0.00003 0.00003 0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00006 0.00003 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00008 0.00005 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00011 0.00012 -0.00012 0.00005 -0.00006 -0.00002 -0.00002 0.00002 -0.00003 -0.00007 0.00001 -0.00001 0.00004 0.00006 0.00003 -0.00001 -0.00010 -0.00008 0.00004 -0.00002 -0.00002 0.00001 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00005 0.00015 -0.00006 -0.00003 0.00000 0.00003 -0.00009 0.00004 0.00006 -0.00018 -0.00011 -0.00041 -0.00014 -0.00001 0.00000 0.00007 -0.00002 0.00002 0.00000 -0.00008 -0.00004 0.00012 0.00013 -0.00014 0.00001 -0.00004 -0.00001 0.00005 -0.00004 -0.00011 0.00022 -0.00014 0.00005 0.00005 -0.00002 -0.00009 0.00011 -0.00001 -0.00002 -0.00004 0.00002 0.00004 0.00000 -0.00002 -0.00006 -0.00002 0.00005 0.00006 -0.00001 -0.00007 0.00005 0.00003 -0.00009 -0.00005 0.00014 -0.00075 -0.00039 -0.00018 0.00018 0.00102 0.00103 0.00043 0.00043 0.00050 0.00021 0.00032 0.00120 0.00090 0.00102 -0.00005 0.00004 -0.00011 -0.00002 -0.00032 0.00011 -0.00027 0.00017 0.00009 0.00008 0.00012 0.00003 0.00002 0.00006 -0.00032 0.00010 -0.00028 0.00015 0.00024 -0.00019 0.00020 -0.00023 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00008 0.00040 0.00032 -0.00083 -0.00084 0.00102 0.00094 -0.00105 -0.00113 -0.00046 -0.00046 0.00174 0.00175 0.00020 0.00028 -0.00013 -0.00005 0.00009 -0.00036 0.00051 0.00006 -0.00087 -0.00039 -0.00059 -0.00011 -0.00059 -0.00011 0.00043 0.00058 -0.00007 0.00008 -0.00008 -0.00012 0.00005 -0.00015 0.00009 0.00012 -0.00001 0.00003 -0.00030 0.00010 0.00000 -0.00007 -0.00007 0.00037 0.00019 0.00010 0.00029 0.00033 -0.00003 0.00014 -0.00002 -0.00002 -0.00012 -0.00003 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00009 0.00004 0.00014 -0.00003 0.00005 0.00011 -0.00009 -0.00003 0.00009 0.00000 -0.00010 0.00031 -0.00024 0.00024 -0.00049 -0.00014 0.00015 -0.00052 0.00001 0.00006 -0.00006 0.00029 -0.00007 -0.00021 -0.00025 0.00013 0.00008 0.00013 -0.00020 0.00007 -0.00005 0.00021 -0.00031 0.00018 0.00017 -0.00022 0.00000 0.00014 -0.00014 0.00000 0.00008 -0.00004 -0.00018 0.00007 0.00007 0.00001 0.00005 0.00004 -0.00003 -0.00010 0.00004 0.00002 0.00000 -0.00003 0.00021 0.00012 -0.00032 -0.00136 0.00031 0.00090 0.00256 0.00218 0.00019 -0.00011 -0.00210 -0.00321 -0.00286 -0.00319 -0.00047 -0.00012 -0.00045 0.00095 0.00026 0.00091 0.00021 0.00019 0.00008 0.00023 0.00013 0.00170 0.00187 0.00176 0.00165 0.00183 0.00171 -0.00023 -0.00038 0.00001 -0.00014 -0.00011 0.00000 -0.00034 -0.00024 -0.00005 -0.00005 -0.00015 0.00016 0.00017 0.00007 0.00044 0.00107 -0.00201 0.00000 -0.00101 -0.00035 -0.00257 -0.00191 0.00083 -0.00137 0.00231 0.00010 0.00079 0.00019 -0.00072 -0.00133 -0.00136 -0.00120 0.00057 0.00073 -0.00003 -0.00027 -0.00040 -0.00064 -0.00035 -0.00059 -0.00009 -0.00037 0.00015 -0.00012 0.00002 0.00000 -0.00007 -0.00010 0.00003 0.00010 -0.00003 0.00005 -0.00033 0.00003 0.00001 -0.00007 -0.00004 0.00042 0.00022 0.00010 0.00019 0.00025 0.00001 0.00012 -0.00005 -0.00001 -0.00006 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00005 0.00003 0.00009 0.00012 -0.00002 0.00008 -0.00009 0.00000 0.00000 0.00004 -0.00004 0.00013 -0.00035 -0.00018 -0.00063 -0.00015 0.00014 -0.00045 -0.00001 0.00008 -0.00006 0.00020 -0.00011 -0.00009 -0.00012 0.00000 0.00009 0.00009 -0.00021 0.00012 -0.00009 0.00010 -0.00010 0.00004 0.00022 -0.00017 -0.00002 0.00005 -0.00003 -0.00001 0.00007 -0.00008 -0.00016 0.00011 0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00005 0.00000 0.00012 0.00007 -0.00018 -0.00211 -0.00008 0.00072 0.00274 0.00320 0.00121 0.00032 -0.00167 -0.00271 -0.00266 -0.00286 0.00072 0.00078 0.00057 0.00090 0.00030 0.00080 0.00019 -0.00014 0.00019 -0.00003 0.00029 0.00179 0.00195 0.00187 0.00169 0.00185 0.00177 -0.00056 -0.00028 -0.00027 0.00001 0.00014 -0.00019 -0.00014 -0.00047 -0.00006 -0.00007 -0.00010 0.00019 0.00018 0.00015 0.00084 0.00139 -0.00284 -0.00084 0.00000 0.00059 -0.00362 -0.00304 0.00037 -0.00183 0.00405 0.00185 0.00099 0.00046 -0.00085 -0.00138 -0.00127 -0.00157 0.00108 0.00078 -0.00090 -0.00065 -0.00099 -0.00074 -0.00094 -0.00069 0.00034 0.00021 0.00008 -0.00005 2.41297 2.39158 2.67790 2.63104 2.79738 2.61826 2.68076 2.78732 2.72991 2.68453 2.79762 2.62309 2.58691 2.68298 2.61270 1.93097 1.94412 1.94832 2.64941 2.70328 2.86747 2.09236 2.09169 2.07807 2.08435 2.08441 2.07847 2.08318 2.08312 2.56476 2.07748 2.06930 2.07483 1.84774 2.20483 2.22815 2.09065 2.10500 2.08753 2.21433 2.05392 2.01493 1.80753 2.11418 2.02005 2.09115 1.92550 1.93800 1.92970 1.83661 2.28572 2.16086 2.20056 2.12231 1.96029 1.97259 2.14978 2.16062 2.12434 2.21505 1.94380 1.96183 1.91191 1.84360 1.92833 1.92525 1.88992 2.12850 2.12027 2.03441 1.87645 1.92170 1.92144 1.92427 1.92384 1.89630 1.87084 1.92187 1.92154 1.93025 1.93074 1.88893 2.16626 2.01682 2.09972 2.12090 2.12334 2.03850 -0.00500 3.13378 3.06578 -0.07862 0.00295 3.12404 -3.06658 0.05451 2.15567 -1.97670 0.05529 -1.07199 1.07882 3.11081 3.13663 0.00120 -0.00718 3.14058 3.14003 -0.00216 0.00062 -3.14157 -3.14072 1.04570 -1.04464 -0.00134 -2.09810 2.09475 -3.13909 0.00414 0.00278 -3.13717 3.14029 -0.00071 -0.00157 3.14061 -0.00035 -2.10104 2.10074 3.14149 1.04080 -1.04061 -3.13978 -0.00386 0.00045 -3.12049 1.30878 -0.83695 -2.19235 1.94510 3.13390 -0.03040 0.36623 -2.79807 -3.14131 0.00567 0.00284 -3.13337 -0.00011 3.13974 3.13822 -0.00512 2.21909 -0.95231 0.07750 -3.09391 -2.01156 1.10022 3.09237 -0.01618 -0.01807 -3.12662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000035 0.004076 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.020754e-06 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 13 13 13 15 15 15 16 16 16 17 17 18 18 12 14 9 11 13 10 14 15 12 14 16 10 11 8 11 27 29 30 10 12 17 19 20 21 22 23 24 25 26 18 28 31 32 1.2769 1.2656 1.4171 1.3923 1.4803 1.3855 1.4186 1.475 1.4448 1.4206 1.4804 1.3881 1.369 1.4195 1.3825 1.0218 1.0287 1.0309 1.402 1.4305 1.5174 1.1072 1.1069 1.0997 1.103 1.103 1.0999 1.1024 1.1023 1.3572 1.0994 1.095 1.0979 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 9 9 11 10 10 14 12 12 14 10 8 8 11 7 7 29 3 3 10 4 4 6 3 3 6 1 1 5 3 3 3 17 17 19 2 2 4 4 4 4 21 21 22 5 5 5 24 24 25 13 13 18 17 17 31 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 13 13 14 15 15 14 16 16 11 11 27 27 29 30 30 10 12 12 6 9 9 6 7 7 5 9 9 17 19 20 19 20 20 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 18 28 28 31 32 32 105.8624 126.3206 127.6648 119.7806 120.6126 119.6067 126.8718 117.6787 115.4496 103.5561 121.1536 115.7505 119.8503 110.3318 111.0312 110.5898 105.2306 130.9573 123.8115 126.0714 121.6059 112.3218 113.0282 123.1736 123.7892 121.7106 126.9252 111.3642 112.4102 109.539 105.6359 110.483 110.2962 108.2942 121.9552 121.4796 116.5651 107.5134 110.1014 110.0946 110.2619 110.2215 108.6462 107.1915 110.116 110.0951 110.5942 110.6254 108.2263 124.1201 115.5524 120.3051 121.5118 121.6545 116.8081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 13 13 9 9 13 13 9 9 9 11 11 11 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 16 16 12 12 16 16 12 12 12 14 14 14 11 11 10 10 11 11 27 27 8 8 27 27 3 3 12 12 3 3 10 10 3 3 19 19 20 20 13 13 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 10 10 11 11 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 17 17 17 17 17 17 18 18 18 10 12 10 12 6 7 6 7 17 19 20 17 19 20 6 9 6 9 2 5 2 5 21 22 23 21 22 23 1 9 1 9 2 4 2 4 24 25 26 24 25 26 4 9 3 7 29 30 29 30 3 6 3 6 4 6 4 6 1 5 1 5 18 28 18 28 18 28 31 32 31 -0.166 179.5571 175.6153 -4.6616 -0.0146 178.9247 -175.7205 3.2187 123.6665 -113.1042 3.3321 -61.4622 61.7672 178.2035 179.6637 0.0517 -0.4568 179.9311 179.9181 -0.1347 0.0374 -180.0154 -180.0529 59.8024 -59.961 -0.1732 -120.318 119.9187 -179.8245 0.2533 0.1749 -179.7473 179.9174 -0.0301 -0.082 179.9705 -0.0166 -120.3768 120.3694 179.9829 59.6226 -59.6312 -179.9438 -0.301 0.1889 -178.7427 74.9875 -47.9877 -125.4048 111.62 179.5377 -1.637 20.7515 -160.4231 -180.0405 0.2985 0.2112 -179.4498 0.0661 179.9833 179.7445 -0.3383 127.1964 -54.5259 4.4972 -177.2251 -115.1999 63.0778 177.1605 -0.939 -1.0397 -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 = -0.0001|-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 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 0 236.14599999999984 AuxInfo=1/0/N:18,15,16,17,13,9,10,12,11,14,8,6,7,4,5,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,17.1,18.1/rA:32O1O1NNNN2NNC3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4s6s9;s3s6s7;s1s5s9;s3;s2s4s5;s4;s5;s13;s17;s13;s13;s15;s15;s15;s16;s16;s16;s7;s17;s8;s8;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622401 0.000000 3.093242 5.426640 0.000000 4.150701 2.301106 3.591089 0.000000 2.305950 2.316473 3.766538 2.441770 0.000000 4.703093 4.795517 2.312289 2.504083 4.156058 0.000000 5.573881 7.119763 2.484827 4.895800 5.965905 2.480708 0.000000 6.809130 7.674644 3.738718 5.376274 6.882585 2.885088 1.425649 0.000000 2.388296 4.042602 1.415142 2.441713 2.387144 2.315480 3.617432 4.659350 0.000000 3.669949 3.549232 2.267029 1.390931 2.780380 1.389442 3.572184 4.227322 1.420682 0.000000 4.390710 5.737815 1.395429 3.564872 4.561016 1.390499 1.421866 2.436348 2.246737 2.198500 0.000000 1.217115 3.655059 2.584173 2.935529 1.440262 3.691054 4.987581 6.088180 1.439510 2.527012 3.661326 0.000000 3.104603 6.551802 1.474395 4.950456 4.576226 3.747472 3.120294 4.516137 2.558297 3.695342 2.593101 3.173620 0.000000 3.636786 1.215904 4.213718 1.433450 1.425769 3.774712 5.994646 6.653193 2.826699 2.444261 4.593054 2.555708 5.343094 0.000000 5.633500 2.793655 4.749184 1.482925 3.807167 3.012352 5.477040 5.591226 3.803020 2.494429 4.343242 4.418441 6.189541 2.522353 0.000000 2.771319 2.735127 5.073614 3.778208 1.489467 5.645511 7.384298 8.352265 3.770440 4.268433 5.996598 2.516045 5.637816 2.465253 4.987392 0.000000 4.216545 7.581364 2.471814 5.889600 5.682061 4.393608 3.128262 4.518776 3.645440 4.598472 3.131048 4.323190 1.503184 6.383715 7.018441 6.729814 0.000000 5.182837 8.858414 3.685984 7.190505 6.878623 5.602234 3.966009 5.248346 4.898736 5.883474 4.268653 5.476310 2.484786 7.658567 8.315655 7.833488 1.330249 0.000000 3.670113 7.122330 2.117624 5.506715 5.173135 4.190236 3.326854 4.607825 3.203740 4.251636 2.999149 3.800087 1.116698 5.926326 6.697791 6.199698 2.182895 2.701763 0.000000 2.243094 6.306036 2.121827 5.062077 4.128049 4.401718 4.190675 5.579826 2.636715 3.997229 3.461482 2.691339 1.131001 5.144412 6.436832 4.957018 2.159938 2.986046 1.792929 0.000000 6.092371 2.336379 5.670251 2.133882 4.001322 4.095488 6.567983 6.696197 4.575407 3.406748 5.394956 4.912970 7.067225 2.582446 1.107417 4.917602 7.939012 9.249374 7.593499 7.190624 0.000000 6.109001 3.569792 4.901986 2.133640 4.445461 2.975703 5.281852 5.288440 4.136737 2.791621 4.312317 4.908275 6.348432 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0.91854 0.93586 -0.05370 -0.03764 0.25536 1.17427 0.81409 0.76359 0.31673 0.84740 0.90267 0.84045 -0.07961 0.11063 0.20633 1.17439 0.81424 0.77849 0.24292 0.86592 0.81814 0.84580 -0.04429 0.18208 0.20450 1.17440 0.81394 0.78775 0.16605 0.86092 0.89712 0.78582 0.09245 0.08117 0.15785 1.17426 0.81422 0.73147 0.69478 0.90404 0.82491 0.92813 0.14518 0.13855 0.13208 1.17439 0.81438 0.78641 0.14766 0.87029 0.84866 0.80796 0.05411 0.13423 0.15654 1.17424 0.81438 0.73387 0.71032 0.97675 0.75317 0.95865 0.20467 0.08079 0.21163 1.17424 0.81437 0.73358 0.70394 0.84912 0.87504 0.96220 0.12109 0.15320 0.22062 1.17445 0.81416 0.76386 0.42254 0.88430 0.82123 0.89173 0.01019 0.16328 0.06443 1.17439 0.81429 0.75338 0.58844 0.90467 0.81076 0.92658 0.15971 0.21649 0.25056 0.50737 0.26034 0.48779 0.21095 0.50045 0.22828 0.50897 0.24653 0.50948 0.24780 0.50143 0.22983 0.50862 0.24337 0.50848 0.24330 0.49225 0.18618 0.51294 0.23342 0.49905 0.20290 0.50029 0.19923 0.51742 0.25326 0.51901 0.25462 -3.1849 -0.8480 0.4597 3.3278 -111.0040 -104.2861 -102.4785 -3.7526 -1.3342 1.1462 -5.0811 1.6367 3.4444 -3.7526 -1.3342 1.1462 -22.4234 -57.5982 -0.8078 18.7380 62.9773 7.3383 2.2803 -4.0613 -4.9384 -6.7198 -4634.6373 -2025.7344 -182.7330 -24.5825 -10.7158 39.9963 -3.3131 -41.4825 -26.6804 -974.5817 -695.3663 -360.2666 19.9667 -13.7836 24.8806 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 0 236.14599999999984 AuxInfo=1/0/N:18,15,16,17,13,9,10,12,11,14,8,6,7,4,5,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,17.1,18.1/rA:32O1O1NNNN2NNC3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4s6s9;s3s6s7;s1s5s9;s3;s2s4s5;s4;s5;s13;s17;s13;s13;s15;s15;s15;s16;s16;s16;s7;s17;s8;s8;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722741 0.000000 3.126870 5.470634 0.000000 4.199794 2.348303 3.569409 0.000000 2.378482 2.344642 3.763362 2.415160 0.000000 4.739512 4.813734 2.303016 2.472073 4.122655 0.000000 5.566316 7.097593 2.440556 4.814958 5.902638 2.426989 0.000000 6.842271 7.685414 3.735290 5.337738 6.856011 2.879405 1.419549 0.000000 2.423062 4.090365 1.417121 2.433328 2.374733 2.317496 3.575383 4.662897 0.000000 3.693756 3.590371 2.240025 1.385473 2.742901 1.388119 3.508342 4.217738 1.401998 0.000000 4.420612 5.751565 1.392341 3.518548 4.530525 1.368955 1.382467 2.440666 2.241754 2.166044 0.000000 1.276875 3.699800 2.590746 2.924095 1.444782 3.679741 4.945539 6.085421 1.430452 2.498750 3.651912 0.000000 3.176649 6.638835 1.480293 4.953821 4.631811 3.731903 3.054051 4.473029 2.585442 3.682017 2.578504 3.234831 0.000000 3.708276 1.265569 4.207187 1.418613 1.420577 3.740408 5.921452 6.616286 2.825065 2.425778 4.555314 2.562899 5.381171 0.000000 5.674750 2.824828 4.707514 1.474957 3.776326 2.957570 5.369470 5.517676 3.783248 2.485211 4.271625 4.398951 6.164128 2.501085 0.000000 2.812621 2.729786 5.062955 3.745883 1.480432 5.603086 7.316219 8.318581 3.745366 4.222388 5.959423 2.503231 5.695785 2.452990 4.954040 0.000000 4.205558 7.661074 2.491290 5.909455 5.705553 4.435215 3.227564 4.545990 3.666985 4.614084 3.189194 4.339028 1.517424 6.413732 7.025341 6.742523 0.000000 5.431443 8.959610 3.616259 7.117142 7.016684 5.386060 3.635442 4.790557 4.911533 5.774136 4.049993 5.631623 2.540667 7.702957 8.152824 8.048355 1.357203 0.000000 3.848051 7.228506 2.124518 5.497639 5.280508 4.115441 3.112535 4.469325 3.250158 4.218171 2.917702 3.927014 1.107234 5.983222 6.635139 6.332484 2.168964 2.668915 0.000000 2.300792 6.383502 2.073586 5.044993 4.178921 4.352199 4.099584 5.509634 2.619879 3.949255 3.407839 2.735160 1.106906 5.173032 6.396092 5.021712 2.166348 3.228530 1.794613 0.000000 6.095672 2.304148 5.603966 2.088298 3.926836 4.026238 6.448894 6.616243 4.521622 3.365950 5.306394 4.853839 7.022483 2.513534 1.099678 4.841519 7.925252 9.104365 7.520073 7.130490 0.000000 6.141520 3.583458 4.863985 2.123745 4.405978 2.934911 5.216890 5.210892 4.120708 2.793480 4.253561 4.884244 6.333645 3.226666 1.102977 5.620659 6.977618 8.067156 6.884165 6.668294 1.807193 0.000000 6.142846 3.579724 4.865213 2.123704 4.404419 2.942371 5.214712 5.214867 4.120728 2.794460 4.257945 4.884693 6.308735 3.224248 1.103036 5.617767 7.249164 8.274100 6.605789 6.642514 1.806797 1.791985 0.000000 2.258005 3.807395 5.046240 4.502963 2.089009 6.019918 7.431079 8.561884 3.899059 4.694438 6.135406 2.487176 5.392726 3.358865 5.828311 1.099883 6.402297 7.664743 6.021457 4.557427 5.833769 6.450553 6.448411 0.000000 3.570508 2.696810 5.704718 4.066587 2.128256 6.071220 7.885343 8.826260 4.374674 4.703642 6.523694 3.233003 6.397913 2.734030 5.120919 1.102379 7.289225 8.627526 7.141389 5.751194 4.869006 5.663504 5.935874 1.810514 0.000000 3.571954 2.697688 5.701783 4.065984 2.127972 6.071294 7.879019 8.823672 4.371936 4.701743 6.522269 3.232712 6.369065 2.733759 5.120512 1.102350 7.544203 8.815714 6.869755 5.717786 4.870087 5.938344 5.658759 1.810831 1.786218 0.000000 5.688467 7.807690 2.692549 5.595659 6.391395 3.318857 1.021774 2.078329 4.020889 4.239541 2.088398 5.275899 2.802413 6.590786 6.271471 7.736307 2.589194 2.724043 2.827518 3.901115 7.334004 6.100557 6.185111 7.718083 8.311219 8.368151 0.000000 4.181559 7.440131 2.795360 5.796710 5.549478 4.531322 3.677295 4.897366 3.709727 4.604661 3.471610 4.281352 2.224921 6.239538 6.902017 6.539461 1.099360 2.134570 3.126447 2.602392 7.751376 6.747823 7.278520 6.226508 6.932998 7.444759 3.149947 0.000000 7.144500 7.697688 4.114979 5.376593 7.013134 3.031444 2.021898 1.028686 4.921824 4.359045 2.819548 6.332777 4.912382 6.682748 5.433744 8.475842 5.230287 5.475321 4.743921 5.913270 6.513041 5.254445 4.934395 8.772341 9.047460 8.861167 2.781787 5.686519 0.000000 7.002315 7.379821 4.002957 5.055700 6.766950 2.725845 2.031785 1.030870 4.725947 4.079079 2.659937 6.141843 4.931741 6.384561 5.069703 8.237723 4.937537 5.329978 5.123974 5.902780 6.149775 4.585906 4.868305 8.570615 8.629242 8.777482 2.722770 5.072410 1.693148 0.000000 6.247356 9.740060 4.516600 7.902101 7.829048 6.140249 4.327052 5.318688 5.770962 6.580449 4.849099 6.471387 3.538976 8.500055 8.891071 8.834192 2.143488 1.094996 3.761466 4.147489 9.844910 8.699076 9.065237 8.436320 9.327944 9.664186 3.362177 2.484379 6.102920 5.767665 0.000000 5.816944 9.380761 3.949016 7.502560 7.433203 5.689918 3.771356 4.875926 5.290811 6.137848 4.321443 6.033289 2.803132 8.115722 8.518463 8.470390 2.147437 1.097936 2.470554 3.520508 9.489037 8.519904 8.510771 8.073996 9.153393 9.139709 2.873044 3.120746 5.402377 5.587769 1.867860 0.000000 0.6709292 0.3016720 0.2126436 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= 203 203 203 203 203 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 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= 9316 NPrTT= 48006 LenC2= 8375 LenP2D= 27424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.22D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -866.920908363860 -866.585179550371 0.335728813488 -867.198273205488 -0.613093655117 -867.280075483923 -0.081802278434 -867.292376677103 -0.012301193180 -867.299738139155 -0.007361462053 -867.300378425840 -0.000640286684 -867.300425636293 -0.000047210453 -867.300438408545 -0.000012772252 -867.300500349101 -0.000061940555 -867.300499403336 0.000000945764 -867.300500849813 -0.000001446477 -867.300500854210 -0.000000004397 -867.300500905758 -0.000000051548 -867.300500909376 -0.000000003618 -867.300500909437 -0.000000000060 -867.300500909464 -0.000000000028 -867.300500909474 -0.000000000010 -867.300500909 18 8.636432708841e+02 -4.721809378373e+03 1.641952528191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25302933e+00 -3.33645695e-01 1.80847743e-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 8 8 7 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 1 -0.020458716 0.078809965 0.010179862 0.066634853 -0.013428905 -0.004979310 0.006603279 -0.004696763 -0.003597196 -0.005121976 -0.001840167 -0.000343261 0.004270268 -0.006117710 -0.001318079 -0.012049912 0.004896040 -0.000873753 0.011191219 0.012830367 0.024531649 0.001550982 -0.014831394 -0.014060771 0.006302419 -0.012732169 -0.000440120 -0.007856374 0.019686359 0.003567983 0.009198982 -0.005962046 -0.005720317 0.014663272 -0.066730018 -0.007793911 0.007702605 0.010380795 0.009835138 -0.058147462 0.009085631 0.004351471 0.002207849 -0.000830135 -0.000464277 -0.000167431 0.001772755 0.000323991 0.013294414 -0.011336096 -0.000381752 -0.023348729 0.010312854 -0.004593963 -0.000003415 0.001197631 -0.005440540 -0.003503173 -0.015348663 0.000729041 -0.004815516 0.005300409 0.001097985 -0.000803846 0.001217566 0.000718922 -0.000762295 0.000871004 -0.000092692 -0.003342925 -0.006610442 -0.000638810 -0.000302150 -0.001749108 0.000373714 -0.000537703 -0.001698039 -0.000820273 0.002833928 0.001139453 -0.010193799 -0.000913779 0.000581917 -0.003388298 0.003031558 0.003141420 0.007855444 -0.005482821 0.000131368 -0.001585080 -0.003479563 -0.000435850 -0.009571449 0.001612159 0.002991970 0.012732452 0.078809965 0.015883749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.321211124217 -867.321251266683 -0.000040142466 -867.321246040789 0.000005225893 -867.321251979764 -0.000005938974 -867.321252079048 -0.000000099284 -867.321252126252 -0.000000047204 -867.321252127961 -0.000000001709 -867.321252128266 -0.000000000306 -867.321252128330 -0.000000000064 -867.321252128295 0.000000000035 -867.321252128 10 8.634138349168e+02 -4.723827174765e+03 1.643087460436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85920 0.96923 0.87101 1.28317 1.02880 1.06485 0.45197 0.23516 0.40506 1.13251 0.85920 0.97137 0.86019 1.03655 1.27544 1.07100 0.23782 0.42549 0.40522 1.15916 0.83103 0.82128 0.72526 0.96373 0.96656 1.16096 0.10980 0.08121 0.41344 1.15913 0.83108 0.82150 0.70730 0.96340 0.97382 1.16577 0.03170 0.09204 0.41248 1.15925 0.83100 0.82625 0.72076 0.96820 0.95419 1.14440 0.09775 0.08256 0.43652 1.15972 0.83035 0.87795 0.75815 0.87390 1.10681 0.95274 -0.08772 0.30422 0.33725 1.15907 0.83129 0.81709 0.71385 0.96150 0.90211 1.24424 0.15089 0.09710 0.48513 1.15941 0.83105 0.85040 0.76842 1.24836 0.80068 0.98381 0.54871 0.11570 0.20025 1.17410 0.81409 0.74340 0.32504 0.80506 0.92198 0.93772 -0.07760 -0.05141 0.24897 1.17425 0.81406 0.76528 0.30826 0.84860 0.91028 0.84386 -0.07770 0.11013 0.20692 1.17435 0.81423 0.78072 0.19786 0.87813 0.83286 0.84246 -0.05318 0.19752 0.18565 1.17447 0.81397 0.78400 0.20815 0.84988 0.88146 0.77868 0.10207 0.06778 0.17216 1.17426 0.81420 0.73285 0.70047 0.90629 0.83419 0.91950 0.14045 0.13332 0.12669 1.17443 0.81439 0.78542 0.15954 0.86208 0.83963 0.80427 0.04644 0.14334 0.16622 1.17423 0.81436 0.73560 0.70864 0.98580 0.74851 0.96117 0.20073 0.07579 0.21210 1.17423 0.81434 0.73549 0.70183 0.84705 0.88193 0.96364 0.11238 0.15037 0.22090 1.17449 0.81414 0.76224 0.45189 0.91807 0.74331 0.91068 -0.03419 0.23188 0.06835 1.17446 0.81427 0.75591 0.60353 0.92895 0.74225 0.93688 0.11063 0.27309 0.24037 0.51053 0.25372 0.49772 0.20798 0.50299 0.22418 0.50953 0.24726 0.50951 0.24689 0.50389 0.22801 0.50873 0.24322 0.50875 0.24313 0.48659 0.16799 0.51204 0.23521 0.49838 0.19890 0.49651 0.19845 0.51119 0.25917 0.51117 0.26184 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 N 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 H -0.300969 -0.274805 -0.232416 -0.158226 -0.220880 -0.113388 -0.362259 -0.506771 0.158661 0.096050 0.149402 0.167392 -0.482214 0.204229 -0.616927 -0.602165 -0.040865 -0.580339 0.235747 0.294292 0.272826 0.243207 0.243600 0.268096 0.248047 0.248121 0.345421 0.252753 0.302711 0.305039 0.229642 0.226988 0.00000 -1.82115004e+00 -4.69987249e-01 -1.90089629e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6289 -1.1946 -0.0483 4.7808 -109.1546 -106.6591 -102.1380 -2.9193 0.0015 -1.4553 -3.1707 -0.6752 3.8459 -2.9193 0.0015 -1.4553 -61.5307 -76.9778 -2.2395 12.1081 59.3430 6.3202 -1.2942 -4.2094 -2.5450 3.5097 -4626.6651 -1982.3787 -176.0981 10.8734 -0.4581 76.6659 -32.9264 -22.5841 -24.7134 -1007.2694 -705.4164 -334.8217 -27.3777 -24.2437 19.5299 0 -867.3212521 4.969E-9 7.371E-5 -2.3573393,-0.5019823,2.8593216,-2.170464,0.0011243,-1.0820135 C01 [X(C10H14N6O2)] -1.82115 -0.4699872 -0.019009 @ -0.000000702 -0.000111538 0.000020026 -0.000179452 0.000046760 0.000028870 0.000005166 -0.000187635 0.000201040 0.000006483 0.000039635 0.000014513 -0.000159712 0.000049007 0.000042217 -0.000018808 0.000114088 0.000169836 -0.000062693 0.000018345 0.000016701 -0.000071292 0.000137254 -0.000014168 -0.000001327 -0.000019787 -0.000132065 -0.000054087 -0.000068236 -0.000026126 0.000012665 0.000056120 -0.000194738 0.000115967 0.000165522 -0.000052464 -0.000046092 0.000094837 -0.000009643 0.000298108 -0.000106660 -0.000073592 -0.000015218 0.000009730 0.000017365 0.000001381 -0.000038411 -0.000000137 0.000029804 -0.000028233 0.000031437 0.000100141 -0.000010375 -0.000026596 -0.000002293 0.000018973 -0.000005905 -0.000012045 -0.000044424 0.000016664 -0.000009029 -0.000003059 -0.000007538 0.000022919 -0.000004659 -0.000015690 -0.000001670 0.000004633 -0.000009376 0.000008615 0.000006006 0.000003194 -0.000006245 0.000014314 0.000004663 -0.000003562 0.000017870 0.000002575 0.000045999 0.000021681 -0.000035718 0.000001962 -0.000001623 0.000000108 0.000061279 -0.000100998 0.000082321 0.000048681 -0.000087425 -0.000075393 -0.000061543 -0.000001364 0.000004471 -0.000053401 -0.000000347 0.000023151 236.14599999999984 AuxInfo=1/0/N:18,15,16,17,13,9,10,12,11,14,8,6,7,4,5,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,17.1,18.1/rA:32O1O1NNNN2NNC3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4s6s9;s3s6s7;s1s5s9;s3;s2s4s5;s4;s5;s13;s17;s13;s13;s15;s15;s15;s16;s16;s16;s7;s17;s8;s8;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000209364 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14599999999984 0 1 AuxInfo=1/0/N:18,15,16,17,13,9,10,12,11,14,8,6,7,4,5,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,17.1,18.1/rA:32O1O1NNNN2NNC3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4s6s9;s3s6s7;s1s5s9;s3;s2s4s5;s4;s5;s13;s17;s13;s13;s15;s15;s15;s16;s16;s16;s7;s17;s8;s8;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25794.inp" -scrdir="/scratch/" chk=000209364-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 000209364 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 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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| 0.000298 0.000078 0.056337 0.012298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.065367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.0046392369 208 488 208 66 66 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 0 236.14599999999984 AuxInfo=1/0/N:18,15,16,17,13,9,10,12,11,14,8,6,7,4,5,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,17.1,18.1/rA:32O1O1NNNN2NNC3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4s6s9;s3s6s7;s1s5s9;s3;s2s4s5;s4;s5;s13;s17;s13;s13;s15;s15;s15;s16;s16;s16;s7;s17;s8;s8;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722741 0.000000 3.126870 5.470634 0.000000 4.199794 2.348303 3.569409 0.000000 2.378482 2.344642 3.763362 2.415160 0.000000 4.739512 4.813734 2.303016 2.472072 4.122655 0.000000 5.566316 7.097592 2.440556 4.814957 5.902638 2.426988 0.000000 6.842270 7.685414 3.735290 5.337738 6.856011 2.879405 1.419549 0.000000 2.423062 4.090365 1.417121 2.433327 2.374733 2.317496 3.575383 4.662897 0.000000 3.693755 3.590370 2.240025 1.385473 2.742900 1.388119 3.508341 4.217738 1.401997 0.000000 4.420612 5.751566 1.392342 3.518548 4.530525 1.368954 1.382466 2.440665 2.241755 2.166045 0.000000 1.276875 3.699800 2.590746 2.924096 1.444783 3.679741 4.945538 6.085421 1.430452 2.498749 3.651913 0.000000 3.176650 6.638834 1.480292 4.953821 4.631812 3.731903 3.054050 4.473028 2.585442 3.682017 2.578504 3.234831 0.000000 3.708276 1.265568 4.207187 1.418613 1.420577 3.740408 5.921452 6.616286 2.825066 2.425778 4.555315 2.562900 5.381171 0.000000 5.674750 2.824828 4.707514 1.474958 3.776326 2.957570 5.369470 5.517676 3.783249 2.485211 4.271626 4.398951 6.164128 2.501085 0.000000 2.812620 2.729786 5.062955 3.745884 1.480432 5.603086 7.316218 8.318580 3.745366 4.222387 5.959424 2.503231 5.695785 2.452990 4.954040 0.000000 4.205559 7.661073 2.491290 5.909454 5.705553 4.435215 3.227564 4.545990 3.666985 4.614084 3.189194 4.339028 1.517424 6.413733 7.025341 6.742523 0.000000 5.431443 8.959610 3.616259 7.117142 7.016684 5.386061 3.635443 4.790557 4.911533 5.774137 4.049993 5.631623 2.540667 7.702958 8.152824 8.048355 1.357204 0.000000 3.848052 7.228506 2.124519 5.497639 5.280509 4.115441 3.112535 4.469325 3.250158 4.218171 2.917703 3.927014 1.107234 5.983223 6.635139 6.332484 2.168964 2.668914 0.000000 2.300792 6.383502 2.073586 5.044993 4.178921 4.352199 4.099585 5.509634 2.619879 3.949255 3.407840 2.735160 1.106907 5.173032 6.396093 5.021711 2.166348 3.228530 1.794613 0.000000 6.095671 2.304147 5.603966 2.088298 3.926835 4.026238 6.448894 6.616243 4.521622 3.365950 5.306394 4.853839 7.022482 2.513534 1.099678 4.841519 7.925252 9.104366 7.520073 7.130490 0.000000 6.141520 3.583458 4.863986 2.123745 4.405978 2.934911 5.216890 5.210892 4.120708 2.793481 4.253561 4.884244 6.333645 3.226666 1.102977 5.620659 6.977618 8.067156 6.884166 6.668294 1.807194 0.000000 6.142846 3.579724 4.865214 2.123704 4.404419 2.942371 5.214712 5.214867 4.120728 2.794461 4.257945 4.884693 6.308735 3.224248 1.103035 5.617767 7.249164 8.274101 6.605789 6.642514 1.806797 1.791985 0.000000 2.258005 3.807395 5.046241 4.502963 2.089010 6.019918 7.431079 8.561884 3.899059 4.694438 6.135406 2.487176 5.392727 3.358866 5.828311 1.099882 6.402297 7.664744 6.021458 4.557427 5.833768 6.450553 6.448412 0.000000 3.570507 2.696810 5.704718 4.066588 2.128256 6.071220 7.885342 8.826260 4.374674 4.703642 6.523696 3.233003 6.397913 2.734030 5.120920 1.102379 7.289226 8.627527 7.141389 5.751194 4.869006 5.663505 5.935875 1.810513 0.000000 3.571954 2.697687 5.701783 4.065984 2.127973 6.071294 7.879018 8.823672 4.371936 4.701742 6.522270 3.232712 6.369066 2.733759 5.120512 1.102350 7.544203 8.815714 6.869756 5.717786 4.870087 5.938344 5.658759 1.810831 1.786218 0.000000 5.688467 7.807689 2.692548 5.595659 6.391395 3.318857 1.021774 2.078329 4.020889 4.239541 2.088398 5.275899 2.802412 6.590786 6.271470 7.736307 2.589194 2.724043 2.827518 3.901115 7.334004 6.100556 6.185111 7.718083 8.311219 8.368152 0.000000 4.181560 7.440130 2.795360 5.796710 5.549478 4.531321 3.677294 4.897365 3.709728 4.604660 3.471609 4.281351 2.224921 6.239539 6.902017 6.539460 1.099359 2.134569 3.126446 2.602392 7.751377 6.747823 7.278520 6.226509 6.932999 7.444759 3.149946 0.000000 7.144500 7.697687 4.114979 5.376593 7.013133 3.031444 2.021899 1.028686 4.921824 4.359045 2.819547 6.332777 4.912382 6.682748 5.433743 8.475841 5.230286 5.475321 4.743921 5.913270 6.513041 5.254445 4.934395 8.772341 9.047460 8.861167 2.781787 5.686518 0.000000 7.002316 7.379821 4.002958 5.055700 6.766950 2.725845 2.031785 1.030870 4.725947 4.079079 2.659936 6.141844 4.931741 6.384561 5.069702 8.237723 4.937537 5.329979 5.123975 5.902781 6.149775 4.585906 4.868305 8.570615 8.629243 8.777483 2.722770 5.072410 1.693148 0.000000 6.247357 9.740059 4.516600 7.902101 7.829048 6.140249 4.327052 5.318688 5.770962 6.580449 4.849099 6.471387 3.538977 8.500055 8.891071 8.834192 2.143488 1.094996 3.761465 4.147489 9.844910 8.699076 9.065237 8.436320 9.327944 9.664186 3.362177 2.484378 6.102920 5.767666 0.000000 5.816945 9.380761 3.949016 7.502560 7.433203 5.689918 3.771356 4.875926 5.290811 6.137848 4.321443 6.033289 2.803132 8.115723 8.518464 8.470390 2.147437 1.097936 2.470554 3.520508 9.489037 8.519904 8.510771 8.073997 9.153394 9.139710 2.873044 3.120745 5.402377 5.587769 1.867861 0.000000 C10H14N6O2 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 0 236.14599999999984 AuxInfo=1/0/N:18,15,16,17,13,9,10,12,11,14,8,6,7,4,5,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,17.1,18.1/rA:32O1O1NNNN2NNC3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4s6s9;s3s6s7;s1s5s9;s3;s2s4s5;s4;s5;s13;s17;s13;s13;s15;s15;s15;s16;s16;s16;s7;s17;s8;s8;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6709291 0.3016720 0.2126436 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= 9316 NPrTT= 48006 LenC2= 8375 LenP2D= 27424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.22D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -866.942805467744 -866.495166611448 0.447638856296 -867.059406223058 -0.564239611611 -867.306851830020 -0.247445606961 -867.311783133366 -0.004931303346 -867.320280240659 -0.008497107293 -867.321031662536 -0.000751421878 -867.321194190703 -0.000162528167 -867.321241843844 -0.000047653140 -867.321243974760 -0.000002130917 -867.321271178974 -0.000027204213 -867.321270858704 0.000000320269 -867.321271611044 -0.000000752340 -867.321271685563 -0.000000074519 -867.321271734802 -0.000000049240 -867.321271741492 -0.000000006690 -867.321271741767 -0.000000000275 -867.321271741764 0.000000000004 -867.321271741803 -0.000000000039 -867.321271742 19 8.634137132440e+02 -4.723826889257e+03 1.643087265035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. 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= 21736 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= 9.47D-15 1.01D-09 XBig12= 4.28D+02 1.36D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 2.67D+02 2.54D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 6.93D-01 9.02D-02. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 4.18D-04 1.68D-03. 71 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 7.28D-08 2.48D-05. 15 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 6.68D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 8.99D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.785 -4.354 174.720 4.704 2.341 88.258 405.579 -11.282 367.329 17.569 11.767 142.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2147.300S 2017-11-12T09:22:01.000+01:00 -18.74014 -18.73914 -14.07468 -14.06415 -14.06385 -14.05366 -14.03082 -14.00669 -10.03586 -10.01726 -10.01390 -9.98432 -9.96135 -9.94792 -9.93642 -9.93068 -9.92349 -9.91842 -0.98331 -0.96920 -0.94517 -0.91882 -0.89084 -0.85365 -0.83362 -0.76029 -0.74106 -0.70858 -0.66405 -0.65775 -0.64666 -0.59393 -0.58915 -0.55484 -0.54800 -0.52057 -0.50216 -0.47739 -0.47380 -0.47184 -0.44892 -0.44449 -0.42868 -0.42701 -0.42103 -0.40219 -0.40164 -0.38940 -0.37758 -0.36945 -0.35899 -0.35033 -0.34645 -0.34064 -0.33901 -0.33675 -0.29952 -0.27071 -0.26362 -0.25029 -0.23360 -0.22916 -0.22613 -0.22246 -0.20939 -0.18040 -0.06134 -0.05830 -0.02300 0.00195 0.04001 0.05906 0.06859 0.07636 0.08129 0.08761 0.09745 0.10074 0.10334 0.10748 0.10980 0.12358 0.13349 0.13471 0.14282 0.14504 0.15045 0.17154 0.17465 0.18061 0.18199 0.18708 0.19684 0.20608 0.20850 0.21215 0.22008 0.24153 0.24338 0.24587 0.25305 0.26364 0.26743 0.27176 0.27481 0.28246 0.28780 0.30549 0.31217 0.31746 0.32157 0.32918 0.33546 0.34809 0.35523 0.36141 0.36422 0.37532 0.38544 0.39228 0.40346 0.41119 0.42232 0.43424 0.45212 0.45380 0.46449 0.46866 0.47554 0.48764 0.49330 0.51360 0.51600 0.52814 0.53895 0.55604 0.57389 0.59370 0.60008 0.61503 0.62630 0.63084 0.66012 0.67507 0.69471 0.70640 0.73874 0.76683 0.77134 0.78377 0.79148 0.81571 0.81990 0.82275 0.85139 0.87087 0.88344 0.89252 0.91130 0.91800 0.92590 0.93933 0.94324 0.98037 0.99861 1.00526 1.02884 1.04907 1.06471 1.06658 1.08737 1.09134 1.11572 1.14410 1.15754 1.16383 1.17662 1.22040 1.23570 1.27121 1.28472 1.32971 1.35085 1.39623 1.43689 1.46478 1.49490 1.56016 1.68214 1.72263 22.31208 22.39110 22.40032 22.46729 22.55473 22.56573 22.56764 22.60747 22.65622 22.71331 31.40233 31.46375 31.47909 31.50419 31.50780 31.57418 41.55583 41.56945 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 N 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 H -0.300972 -0.274793 -0.232466 -0.158180 -0.220860 -0.113354 -0.362228 -0.506785 0.158601 0.096008 0.149402 0.167393 -0.482150 0.204212 -0.616936 -0.602170 -0.040869 -0.580379 0.235744 0.294284 0.272823 0.243218 0.243607 0.268096 0.248045 0.248118 0.345425 0.252764 0.302709 0.305042 0.229650 0.226997 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 O O N N N N N N C C C C C C C C C C -0.300972 -0.274793 -0.232466 -0.158180 -0.220860 -0.113354 -0.016803 0.100966 0.158601 0.096008 0.149402 0.167393 0.047878 0.204212 0.142712 0.162090 0.211895 -0.123731 0.00000 -1.80345831e+00 5.34037943e-01 -1.33141508e-02 2.30784793e+02 -4.35429297e+00 1.74720184e+02 4.70445625e+00 2.34063687e+00 8.82580232e+01 -6.9773 -2.8110 -0.0003 0.0003 0.0006 6.3192 41.3615 61.8487 79.4165 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 41.3302 61.8405 79.4105 93.0234 97.5042 104.0220 118.8509 124.5401 138.2512 143.2238 182.2139 194.8832 208.1379 252.7017 282.4218 293.6170 310.9967 323.2081 342.9847 372.5339 386.5276 390.5459 418.9410 479.3089 492.6402 539.1397 586.5812 601.8511 644.6319 690.6281 699.1495 705.7169 729.9532 741.0410 755.9352 785.6688 851.1297 912.4786 937.8812 957.9218 966.9925 993.4933 1014.0210 1041.9761 1055.8376 1129.1717 1131.8181 1140.7992 1176.6090 1197.6610 1222.2552 1227.3813 1252.5531 1269.1017 1282.6371 1289.7802 1301.9340 1309.9342 1376.2691 1394.8054 1411.9390 1427.0690 1431.8292 1456.8538 1466.1393 1474.1498 1477.7261 1478.9744 1481.2422 1502.7664 1536.8268 1587.5892 1621.3233 1649.1742 1652.0671 1683.9438 2979.5396 3005.4207 3010.0933 3041.5010 3088.9774 3093.9525 3101.2353 3111.3984 3136.6185 3137.4591 3202.2477 3391.4676 3510.5653 3530.4066 4.5434 4.1064 4.1280 1.9534 1.2345 3.1290 1.2628 3.2086 4.1378 3.5659 3.3226 1.4030 2.8237 4.7000 3.1452 3.9295 4.0437 5.6712 3.7009 3.6054 4.9385 7.7869 5.4473 3.9896 5.7705 1.6583 2.1220 2.5397 7.2714 3.8970 10.4548 7.9653 11.0108 3.9023 3.4245 2.0618 4.3399 1.5734 2.7299 4.7161 1.3499 2.1035 1.2376 2.9895 3.9125 1.3020 1.2985 2.1404 3.9194 3.4223 3.7648 3.0501 2.6189 2.5176 1.3163 1.1801 3.2957 2.2328 1.9018 2.0577 1.3205 1.2213 1.3491 2.1195 1.1192 1.0439 1.0879 1.0735 1.2722 2.3591 5.8810 8.0545 10.7867 9.2567 4.6524 1.0627 1.0593 1.0336 1.0327 1.1046 1.0608 1.1024 1.1021 1.0946 1.1022 1.1011 1.1139 1.0431 1.0989 1.0792 0.0046 0.0093 0.0153 0.0100 0.0069 0.0199 0.0105 0.0293 0.0466 0.0431 0.0650 0.0314 0.0721 0.1768 0.1478 0.1996 0.2304 0.3491 0.2565 0.2948 0.4347 0.6998 0.5633 0.5400 0.8251 0.2840 0.4302 0.5420 1.7803 1.0951 3.0110 2.3373 3.4567 1.2626 1.1530 0.7499 1.8523 0.7718 1.4148 2.5497 0.7437 1.2233 0.7498 1.9124 2.5698 0.9781 0.9800 1.6412 3.1969 2.8923 3.3138 2.7072 2.4208 2.3891 1.2759 1.1566 3.2914 2.2573 2.1223 2.3586 1.5510 1.4654 1.6295 2.6504 1.4175 1.3366 1.3997 1.3835 1.6445 3.1389 8.1838 11.9609 16.7062 14.8333 7.4814 1.7755 5.5406 5.5004 5.5130 6.0205 5.9635 6.2176 6.2453 6.2432 6.3893 6.3858 6.7299 7.0690 7.9793 7.9249 0.3412 0.0478 1.3312 0.0934 0.1074 0.6703 1.6245 10.7940 0.4121 0.6481 6.3007 10.0485 11.5112 6.3648 3.5406 11.9992 3.1997 2.2863 8.2813 4.0329 5.2799 21.3065 27.2906 20.8264 29.9804 128.1545 63.9719 2.1929 4.0747 5.4439 3.1939 1.4603 21.1782 29.2754 40.0209 106.0394 10.6672 18.4028 28.5079 42.2700 64.7843 17.3365 35.6583 62.5543 24.0442 0.2802 0.1676 2.0554 11.3105 107.9707 21.3331 2.3525 19.9992 32.3947 5.1299 0.2977 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