Gaussian 09 GINC-KIMIK2034 CBGUSER 000165841 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 313.0745699999999 0 1 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ISO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6641.inp" -scrdir="/scratch/" chk=000165841.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165841 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 26 127 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 11 13 14 14 14 10 12 13 6 10 12 13 24 12 8 9 15 16 10 17 18 11 19 20 21 22 23 14 25 26 2.1146 1.6999 1.7154 1.2282 1.3841 1.2979 1.3679 1.4073 1.0168 1.3159 1.5313 1.5286 1.0973 1.0976 1.5079 1.097 1.0973 1.5203 1.0962 1.0963 1.0945 1.0947 1.0947 1.5162 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 12 12 13 4 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 2 2 4 9 9 9 21 21 22 2 2 5 3 3 5 1 1 1 13 13 25 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 10 13 24 24 12 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 4 8 8 21 22 23 22 23 23 5 6 6 5 14 14 13 25 26 25 26 26 85.9965 110.6399 126.9797 114.8825 118.137 111.748 111.274 110.036 109.6403 109.5078 109.6044 106.6681 111.5164 110.2204 109.5918 110.5197 108.3299 106.5144 111.5099 109.8348 109.8729 109.2379 109.0486 107.2345 116.8279 119.0543 124.1178 110.2614 110.9916 111.0115 108.0832 108.0759 108.3111 116.7073 114.7877 128.5049 127.0683 120.2832 112.6457 107.5002 111.5188 111.6535 110.3976 108.4841 107.2662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 6 6 13 13 24 24 12 12 24 24 4 4 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 17 17 18 18 7 7 7 19 19 19 20 20 20 3 3 3 5 5 5 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 12 12 6 10 10 12 12 12 12 13 13 13 13 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 4 8 5 6 12 2 8 2 6 2 6 3 14 3 14 2 5 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 1 25 26 1 25 26 -0.0176 179.9303 179.9327 0.0014 -0.0259 0.0284 -179.9167 -179.9127 0.0076 0.4165 -179.6632 -0.0053 -179.3931 179.656 0.2682 0.0134 -179.9081 -178.5519 58.3042 -58.609 59.8852 -63.2587 179.8282 -57.1354 179.7207 62.8075 178.3592 -60.399 57.3303 -59.7707 61.4711 179.2004 56.9218 178.1636 -64.1071 -89.9345 90.0094 33.0387 -147.0175 149.381 -30.6751 179.9218 60.1841 -60.3369 58.3332 -61.4045 178.0746 -58.5696 -178.3073 61.1717 -87.2455 150.9122 33.6414 92.1888 -29.6534 -146.9242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6216 NPrTT= 30449 LenC2= 5456 LenP2D= 17531. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 2.06D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00139 0.00187 0.00337 0.00347 0.00483 0.01404 0.01501 0.01760 0.02302 0.02885 0.03586 0.03600 0.03915 0.04133 0.04526 0.04812 0.04886 0.05084 0.05326 0.05567 0.05604 0.06413 0.08094 0.08295 0.08355 0.09462 0.11950 0.12107 0.12209 0.12875 0.14042 0.15019 0.15996 0.16018 0.16044 0.16233 0.16414 0.19133 0.21665 0.21850 0.22101 0.22624 0.22858 0.24189 0.25040 0.26757 0.29068 0.29396 0.29833 0.30549 0.31018 0.33768 0.33957 0.33985 0.33989 0.34039 0.34099 0.34119 0.34217 0.34274 0.34294 0.34325 0.34797 0.36991 0.41685 0.44696 0.48700 0.51163 0.57480 0.61490 0.90879 RFO step: Lambda=-2.28482166D-08. 1 2 0.00074792 0.00000050 0.00000033 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 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 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 4.21427 3.49092 3.49157 2.37450 2.65453 2.51402 2.64390 2.64241 1.94078 2.51117 2.93563 2.91984 2.09554 2.09237 2.83342 2.09447 2.08875 2.91676 2.09619 2.09514 2.08834 2.09059 2.09006 2.89737 2.08195 2.07658 1.46766 1.99976 2.18928 2.06103 2.03175 1.96988 1.95291 1.91475 1.90598 1.90966 1.91646 1.86185 1.98725 1.90438 1.91702 1.91667 1.86313 1.87175 1.96358 1.90771 1.90595 1.91358 1.91294 1.85702 1.98460 2.12201 2.17657 1.94300 1.93870 1.93778 1.88123 1.88125 1.87919 2.09471 2.00258 2.18582 2.18879 2.04850 2.04555 2.06973 1.82652 1.83913 1.90874 1.89874 1.91639 0.01734 -3.12421 -3.13440 -0.00533 0.02140 -0.02573 3.11581 2.47860 -0.64906 -0.61018 2.54534 -0.04938 3.06322 3.04020 -0.13039 -0.00708 3.12124 -3.10679 1.02848 -1.01865 1.05349 -1.09442 -3.14155 -0.98132 -3.12924 1.10681 -3.13325 -1.00314 1.02188 -1.00742 1.12269 -3.13548 1.03050 -3.12257 -1.09755 -1.06621 2.07544 1.07499 -2.06655 3.09860 -0.04294 -3.13639 1.05019 -1.04036 1.02001 -1.07660 3.11604 -1.01230 -3.10891 1.08372 -2.89571 1.29674 -0.79632 0.27249 -1.81824 2.37188 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00008 0.00011 0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00010 -0.00005 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00011 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00007 -0.00009 0.00003 0.00001 0.00137 0.00144 0.00125 0.00131 0.00013 0.00014 0.00025 0.00026 0.00011 0.00005 -0.00005 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00046 0.00048 0.00046 0.00048 0.00042 0.00044 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00045 -0.00046 -0.00049 -0.00047 -0.00047 -0.00050 0.00019 -0.00006 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00001 -0.00002 0.00000 -0.00002 -0.00007 0.00008 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00004 -0.00003 -0.00011 -0.00015 0.00002 0.00010 0.00005 0.00010 0.00000 0.00016 0.00017 -0.00005 -0.00009 0.00005 -0.00012 -0.00040 -0.00015 -0.00015 0.00010 0.00005 0.00043 -0.00019 0.00019 0.00009 -0.00015 -0.00005 -0.00008 -0.00006 -0.00006 -0.00009 -0.00007 -0.00006 -0.00009 -0.00007 -0.00022 -0.00022 -0.00020 -0.00021 -0.00021 -0.00019 -0.00021 -0.00021 -0.00019 -0.00007 0.00012 -0.00004 0.00015 -0.00005 0.00013 -0.00015 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 -0.00017 -0.00015 -0.00016 -0.00040 -0.00020 -0.00041 -0.00074 -0.00055 -0.00076 0.00024 -0.00013 0.00010 0.00003 0.00002 0.00000 -0.00006 -0.00006 0.00001 -0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00007 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00007 0.00002 0.00002 -0.00003 -0.00011 -0.00014 -0.00003 0.00010 0.00007 0.00011 0.00002 0.00021 0.00015 -0.00013 -0.00019 0.00009 -0.00011 0.00097 0.00128 0.00110 0.00141 0.00018 0.00057 0.00006 0.00045 0.00020 -0.00010 -0.00010 -0.00013 -0.00008 -0.00010 -0.00013 -0.00009 -0.00011 -0.00013 -0.00009 -0.00024 -0.00024 -0.00022 -0.00022 -0.00022 -0.00020 -0.00024 -0.00024 -0.00022 0.00039 0.00060 0.00042 0.00063 0.00036 0.00057 -0.00017 -0.00015 -0.00017 -0.00016 -0.00015 -0.00016 -0.00018 -0.00016 -0.00018 -0.00085 -0.00066 -0.00090 -0.00121 -0.00102 -0.00126 4.21451 3.49078 3.49166 2.37453 2.65454 2.51402 2.64384 2.64235 1.94079 2.51108 2.93560 2.91983 2.09555 2.09238 2.83345 2.09449 2.08874 2.91674 2.09619 2.09514 2.08834 2.09060 2.09006 2.89727 2.08194 2.07657 1.46766 1.99972 2.18932 2.06106 2.03168 1.96991 1.95292 1.91476 1.90598 1.90964 1.91645 1.86185 1.98731 1.90439 1.91702 1.91665 1.86312 1.87171 1.96357 1.90771 1.90595 1.91358 1.91293 1.85703 1.98465 2.12198 2.17655 1.94298 1.93869 1.93779 1.88123 1.88126 1.87920 2.09466 2.00254 2.18590 2.18881 2.04852 2.04552 2.06962 1.82638 1.83910 1.90884 1.89882 1.91650 0.01736 -3.12400 -3.13424 -0.00546 0.02121 -0.02565 3.11571 2.47958 -0.64778 -0.60909 2.54675 -0.04920 3.06379 3.04026 -0.12994 -0.00687 3.12114 -3.10689 1.02836 -1.01874 1.05339 -1.09455 3.14155 -0.98143 -3.12937 1.10672 -3.13349 -1.00338 1.02166 -1.00764 1.12247 -3.13568 1.03027 -3.12281 -1.09777 -1.06582 2.07603 1.07541 -2.06592 3.09897 -0.04237 -3.13655 1.05004 -1.04053 1.01985 -1.07675 3.11588 -1.01248 -3.10908 1.08354 -2.89656 1.29608 -0.79722 0.27128 -1.81927 2.37062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.004139 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.543373e-08 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 1 2 2 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 11 13 14 14 14 10 12 13 6 10 12 13 24 12 8 9 15 16 10 17 18 11 19 20 21 22 23 14 25 26 2.2301 1.8473 1.8477 1.2565 1.4047 1.3304 1.3991 1.3983 1.027 1.3289 1.5535 1.5451 1.1089 1.1072 1.4994 1.1083 1.1053 1.5435 1.1093 1.1087 1.1051 1.1063 1.106 1.5332 1.1017 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 12 12 13 4 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 2 2 4 9 9 9 21 21 22 2 2 5 3 3 5 1 1 1 13 13 25 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 10 13 24 24 12 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 4 8 8 21 22 23 22 23 23 5 6 6 5 14 14 13 25 26 25 26 26 84.0906 114.5777 125.4368 118.0884 116.4107 112.866 111.8937 109.7069 109.2048 109.4152 109.8051 106.6764 113.8612 109.1131 109.8369 109.817 106.7495 107.2432 112.5049 109.3037 109.2027 109.6399 109.6034 106.3992 113.7095 121.5821 124.7084 111.3256 111.0791 111.0268 107.7864 107.7876 107.6697 120.0181 114.7391 125.2385 125.4083 117.3704 117.2017 118.5866 104.6517 105.3742 109.3628 108.7898 109.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 6 6 13 13 24 24 12 12 24 24 4 4 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 17 17 18 18 7 7 7 19 19 19 20 20 20 3 3 3 5 5 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 10 10 12 12 6 10 10 12 12 12 12 13 13 13 13 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 4 8 5 6 12 2 8 2 6 2 6 3 14 3 14 2 5 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 1 25 26 1 25 0.9934 -179.004 -179.5877 -0.3054 1.2259 -1.4744 178.5229 142.0135 -37.1885 -34.961 145.837 -2.8292 175.5095 174.1907 -7.4706 -0.4054 178.8338 -178.0059 58.9276 -58.3644 60.3608 -62.7057 180.0023 -56.2258 -179.2922 63.4157 -179.5221 -57.4757 58.5494 -57.721 64.3254 -179.6496 59.0434 -178.9102 -62.8852 -61.0892 118.9137 61.5924 -118.4047 177.5369 -2.4602 -179.7017 60.1714 -59.6085 58.4425 -61.6844 178.5357 -58.0006 -178.1276 62.0926 -165.9121 74.2976 -45.6259 15.6125 -104.1777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.0745699999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ISO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.896873 0.000000 3.559148 4.662341 0.000000 6.760599 2.562384 4.356076 0.000000 3.634768 2.631099 2.360674 3.568600 0.000000 5.521636 2.562602 2.982534 1.384086 2.417408 0.000000 8.678920 3.551620 7.272999 3.318209 5.828066 4.445010 0.000000 8.366133 2.766414 6.572160 2.480681 5.105541 3.659925 1.531274 0.000000 10.171979 4.887544 8.770730 4.669272 7.295808 5.889544 1.528624 2.525879 0.000000 6.975136 1.699913 5.069862 1.297921 3.661075 2.206073 2.512413 1.507881 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14612 -18.76428 -14.07988 -14.03987 -14.03374 -10.03624 -10.01136 -9.97197 -9.96394 -9.91843 -9.90033 -9.89448 -9.88173 -7.75380 -5.77439 -5.77049 -5.76508 -1.00245 -0.98886 -0.91131 -0.79840 -0.78278 -0.73918 -0.73231 -0.67859 -0.64638 -0.60701 -0.59829 -0.57042 -0.53164 -0.51820 -0.50467 -0.46459 -0.44240 -0.43445 -0.41779 -0.41573 -0.40556 -0.39131 -0.38829 -0.37473 -0.37369 -0.35422 -0.34348 -0.31987 -0.31572 -0.30326 -0.29821 -0.29084 -0.28071 -0.26602 -0.25201 -0.24585 -0.23327 -0.22688 -0.21243 -0.09969 -0.06322 -0.03936 -0.03309 0.00459 0.02421 0.04057 0.04583 0.06777 0.07301 0.07826 0.09184 0.11769 0.12073 0.12293 0.13224 0.13421 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03556 0.95839 1.06573 0.80944 0.96155 0.83682 0.44241 0.66642 0.03009 0.02627 0.02359 0.74102 1.22737 0.97738 1.00669 1.08980 0.82457 1.79356 1.80350 1.80251 0.21058 0.20893 0.20900 0.65000 0.77911 0.76780 0.27801 0.67393 0.63157 1.13252 0.85914 0.98173 0.84488 1.32157 1.03118 1.03015 0.40468 0.27175 0.25210 1.15998 0.82999 0.91132 0.77154 0.87648 0.99106 0.99707 0.02091 0.23704 0.20791 1.15909 0.83115 0.82719 0.70172 0.97120 1.09853 1.07549 0.07837 0.32354 0.28597 1.15991 0.83011 0.90416 0.75208 0.92293 0.95061 1.00062 0.04908 0.21019 0.22140 1.17428 0.81423 0.72909 0.59531 0.87156 0.88910 0.91006 0.05484 0.13595 0.17191 1.17422 0.81417 0.72486 0.63932 0.84030 0.93036 0.92395 0.06515 0.16310 0.17027 1.17425 0.81428 0.72687 0.58731 0.86394 0.90558 0.90777 0.07450 0.13970 0.15426 1.17442 0.81374 0.78229 0.48897 0.95161 0.82545 0.83501 -0.08010 0.22084 0.19025 1.17421 0.81434 0.72635 0.67240 0.91545 0.89989 0.90940 0.20745 0.17867 0.19793 1.17430 0.81409 0.78632 0.36029 0.87859 0.87884 0.87856 0.01252 0.18864 0.19730 1.17450 0.81416 0.78917 0.22047 0.86493 0.81104 0.82462 0.06661 0.09769 0.07273 1.17429 0.81416 0.71149 0.91407 0.92958 0.83203 0.90625 0.23470 0.19435 0.23847 0.51799 0.27971 0.51585 0.25277 0.51538 0.25891 0.51123 0.24255 0.51945 0.28129 0.51865 0.27439 0.51560 0.26313 0.51534 0.27307 0.51493 0.26753 0.49461 0.16836 0.51297 0.21159 0.50410 0.15884 1.8411 -3.4842 -5.5796 6.8309 -96.5040 -111.1596 -105.8892 4.0710 11.2439 -5.1041 8.0136 -6.6420 -1.3716 4.0710 11.2439 -5.1041 193.6524 101.9175 -3.0634 59.2663 41.1318 -46.5462 53.2515 28.5066 -1.2531 10.3792 -8221.0259 -1044.3286 -460.4997 -470.3336 249.9295 -395.5500 15.7711 116.1494 51.9311 -1596.1732 -1458.7129 -253.6930 -28.1824 0.5179 -117.3502 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 0 313.0745699999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ISO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510702 0.000000 4.406605 4.598817 0.000000 6.943702 2.675598 4.311934 0.000000 3.344344 2.820948 2.360115 3.623725 0.000000 5.740227 2.689737 3.035460 1.404715 2.422547 0.000000 8.880558 3.451649 7.038235 3.611345 5.999671 4.711219 0.000000 8.357545 2.926079 6.475719 2.507907 5.317375 3.736717 1.553470 0.000000 10.357860 4.891184 8.552355 4.902510 7.512494 6.122783 1.545112 2.567237 0.000000 6.996309 1.847313 5.029393 1.330363 3.853976 2.301660 2.558491 1.499381 3.918115 0.000000 11.092024 5.823636 9.355985 6.118212 8.417952 7.238490 2.568145 3.948898 1.543481 5.125740 0.000000 4.682705 1.847658 2.940299 2.278103 1.399091 1.328852 4.742012 3.958342 6.234111 2.474589 7.235902 0.000000 3.255182 4.068592 1.256531 4.400293 1.398302 3.060339 6.983101 6.374044 8.518020 4.889707 9.351395 2.486223 0.000000 2.230095 5.249969 2.387691 5.879385 2.503216 4.524390 8.362186 7.776122 9.898984 6.299346 10.687555 3.837786 1.533223 0.000000 8.344725 3.063351 6.994911 4.037904 5.740138 4.904129 1.108912 2.191973 2.180862 2.824021 2.794073 4.626454 6.787895 8.058845 0.000000 8.904226 3.729028 6.629522 3.549892 5.946746 4.581860 1.107235 2.184228 2.184641 2.784088 2.809932 4.724127 6.746818 8.167489 1.777735 0.000000 8.533449 3.175357 7.142094 3.209203 5.690714 4.325053 2.183858 1.108345 2.795539 2.145542 4.230740 4.398626 6.880499 8.192595 2.535635 3.095326 0.000000 9.090303 3.831901 6.792315 2.576084 5.907937 3.963515 2.190971 1.105317 2.801121 2.103591 4.243844 4.510309 6.848347 8.307886 3.105354 2.541284 1.782260 0.000000 10.503451 5.045326 9.064076 5.284307 7.779685 6.490020 2.179674 2.785043 1.109256 4.200206 2.182589 6.518873 8.901535 10.229034 2.537982 3.097126 2.553963 3.112165 0.000000 10.957366 5.480243 8.790751 4.934230 7.939869 6.260881 2.177953 2.791846 1.108700 4.183998 2.181703 6.596408 8.875995 10.320046 3.093721 2.531428 3.125045 2.568876 1.775978 0.000000 12.146157 6.830217 10.418047 7.025471 9.465876 8.209718 3.531502 4.762827 2.200957 6.055626 1.105104 8.257033 10.420653 11.765662 3.812137 3.823039 4.915914 4.925137 2.529730 2.526102 0.000000 10.712556 5.646343 9.371871 6.420876 8.281490 7.409977 2.837654 4.275777 2.198744 5.304765 1.106293 7.206474 9.254462 10.499527 2.610079 3.179059 4.450602 4.810624 2.547443 3.108553 1.786632 0.000000 11.154531 6.035103 9.100164 6.129747 8.427218 7.203817 2.832315 4.276914 2.197870 5.287343 1.106011 7.271588 9.223701 10.582575 3.151462 2.622224 4.800665 4.473842 3.108740 2.548338 1.786418 1.786035 0.000000 2.674573 2.980537 3.231404 4.337119 1.027017 3.262739 6.381085 5.722105 7.857789 4.341551 8.740901 2.089327 2.070642 2.598344 5.979196 6.461529 5.930193 6.425267 8.010877 8.383125 9.776159 8.496989 8.845120 0.000000 2.725809 5.930833 2.798065 6.254444 3.114507 4.856209 9.050342 8.316122 10.571490 6.821017 11.457465 4.369774 2.164406 1.101719 8.826717 8.879217 8.698324 8.759323 10.872044 10.921938 12.518478 11.328817 11.370985 3.225772 0.000000 2.735010 5.893545 2.603696 6.522968 3.296915 5.202943 8.831453 8.394838 10.376331 6.941150 11.046006 4.554250 2.154918 1.098880 8.506945 8.527468 8.897794 8.925931 10.788458 10.807907 12.141170 10.836656 10.849777 3.461989 1.800431 0.000000 0.9375379 0.1130380 0.1054309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6216 NPrTT= 30449 LenC2= 5409 LenP2D= 17312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 1.85D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -959.788007761214 -959.176718851638 0.611288909577 -959.831598561509 -0.654879709871 -960.150062584254 -0.318464022746 -960.155512614752 -0.005450030497 -960.160303295863 -0.004790681112 -960.160958507214 -0.000655211351 -960.161210458728 -0.000251951514 -960.161258313433 -0.000047854705 -960.161265897854 -0.000007584421 -960.161266695241 -0.000000797387 -960.161266779309 -0.000000084068 -960.161266789378 -0.000000010069 -960.161266789881 -0.000000000503 -960.161266789911 -0.000000000030 -960.161266789910 0.000000000001 -960.161266790 16 9.497373028486e+02 -4.109989427108e+03 1.270567375621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 939524096 MDV= 826139806 LenX= 826139806 LenY= 826109436 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.24363942e-01 -1.37079170e+00 -2.19519509e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 53 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009065373 -0.021596799 0.008931833 0.007993224 -0.051682687 -0.060348312 0.006751570 0.025411370 0.025648908 -0.007036521 0.019040089 0.021909461 -0.020712244 0.000211431 0.001366108 -0.023416641 0.014771664 0.022543564 0.003861619 0.001151996 -0.000747983 -0.008877120 0.005269237 0.004044095 -0.001675882 -0.001583448 0.001857331 0.078111994 0.013437859 -0.006724313 0.005314775 -0.001779801 0.000501450 -0.024017165 0.010748440 0.018775607 -0.006705869 -0.013725591 -0.017459727 0.007017939 0.018479604 -0.019026519 -0.002725916 -0.006731969 -0.001582661 -0.001886555 0.001633289 0.005355917 0.000687801 -0.001915929 -0.005851475 0.001176314 0.004299488 0.002754540 0.001001792 0.000192916 -0.008203906 0.001713838 0.007728288 0.000191636 0.007495091 -0.001734327 0.000366226 -0.001873179 -0.007162584 -0.000443504 -0.000633640 0.000234374 0.007024794 -0.005466907 -0.003399126 -0.001966011 -0.002638443 -0.008884121 -0.005059053 -0.004394502 -0.002413663 0.006141993 0.078111994 0.016198410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.193430651581 -960.194026087112 -0.000595435531 -960.194025820476 0.000000266636 -960.194028782132 -0.000002961656 -960.194031807320 -0.000003025188 -960.194032121940 -0.000000314620 -960.194032132139 -0.000000010199 -960.194032133815 -0.000000001676 -960.194032134086 -0.000000000272 -960.194032134093 -0.000000000006 -960.194032134124 -0.000000000031 -960.194032134 11 9.485483957630e+02 -4.066180001697e+03 1.249442133363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 939524096 MDV= 826139806 LenX= 826139806 LenY= 826109436 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= 15051 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.141568 -18.774015 -14.078247 -14.048317 -14.047956 -10.045301 -10.021597 -9.988010 -9.975805 -9.927497 -9.909973 -9.903258 -9.889576 -7.742727 -5.763760 -5.760745 -5.754504 -0.990900 -0.966197 -0.896411 -0.785206 -0.753614 -0.729460 -0.721247 -0.676455 -0.641498 -0.609005 -0.600039 -0.564619 -0.532317 -0.519082 -0.486880 -0.451453 -0.447319 -0.435887 -0.413683 -0.406097 -0.397470 -0.386568 -0.383650 -0.372975 -0.361432 -0.352251 -0.344575 -0.323063 -0.314947 -0.302318 -0.294470 -0.292537 -0.270699 -0.270251 -0.262693 -0.252847 -0.240224 -0.236241 -0.224652 -0.104035 -0.090516 -0.055613 -0.047987 -0.017912 0.013363 0.023346 0.030705 0.040932 0.066476 0.076013 0.086024 0.109941 0.113373 0.119801 0.124212 0.126836 0.136804 0.145882 0.153110 0.162008 0.171042 0.173060 0.179419 0.184843 0.191212 0.202671 0.219098 0.229063 0.241885 0.247271 0.257731 0.260252 0.268977 0.281265 0.287074 0.293773 0.299894 0.308969 0.317480 0.325829 0.338512 0.358590 0.370001 0.372506 0.381307 0.388230 0.402343 0.413757 0.420992 0.450003 0.456553 0.479678 0.483429 0.495343 0.507261 0.520694 0.534051 0.549635 0.562090 0.579768 0.590705 0.605421 0.619017 0.634144 0.675894 0.687692 0.691411 0.741547 0.748553 0.772521 0.791947 0.808293 0.824095 0.844044 0.854990 0.870434 0.883646 0.923314 0.930650 0.965496 0.966637 0.982451 1.012725 1.020582 1.057739 1.064281 1.090937 1.094649 1.128879 1.138166 1.144888 1.188347 1.283913 1.294614 1.392656 1.430848 1.473523 1.632684 5.075883 5.084043 5.180508 7.416487 12.687487 22.367936 22.400285 22.416116 22.537980 22.541141 22.604532 22.652300 22.654711 31.423470 31.450686 31.511748 41.506756 191.676001 121.095873 29.117005 22.044649 22.046944 22.046614 15.958434 15.955774 15.953944 15.957023 15.956500 15.958421 15.958890 15.957648 18.392587 17.456018 17.459637 17.470409 2.405294 2.027202 2.149592 1.919382 1.978801 1.578249 1.424930 1.527556 1.079087 1.577860 1.521460 1.628669 1.269734 1.714148 1.555633 1.482709 1.154648 0.994293 1.261631 1.493216 1.491306 1.675657 1.635057 1.306619 1.457340 1.149061 1.202778 1.182872 1.400414 1.187409 1.728329 1.051531 1.552814 1.844295 1.114008 0.641291 2.017782 1.856387 2.248781 1.490121 1.780410 2.123484 2.036688 2.157104 2.006804 0.580560 0.283724 0.978400 1.585322 0.965843 1.256580 1.405746 1.130213 1.864561 1.429368 0.953678 1.361522 1.182689 1.235697 1.283525 1.050011 1.238892 1.369973 1.676555 1.115587 1.458588 1.510323 1.433591 1.801507 1.423866 1.514782 1.435114 1.290950 1.245055 1.498305 1.430894 1.529893 1.511684 1.770713 1.908928 1.807481 2.179431 2.609757 1.670698 1.695508 2.280439 2.302634 2.180994 1.845058 2.830344 2.299055 2.299474 2.502159 3.004476 3.265582 2.358079 2.037786 2.303040 1.833362 2.052483 1.957017 2.150586 2.110865 2.178818 2.154642 2.233065 2.116371 2.098575 1.680677 2.371466 1.753158 2.652035 2.543895 2.174126 2.999239 2.535333 2.571457 3.129580 2.814516 3.032688 2.865969 3.098985 2.467559 2.636036 2.610842 2.636836 2.629975 2.628581 2.567146 2.776224 2.643170 2.568650 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03845 0.95806 1.05048 0.84939 0.93028 0.85525 0.53939 0.65884 0.02073 0.02196 0.02538 0.74110 1.22726 0.97897 1.00647 1.09098 0.87617 1.79150 1.79729 1.80555 0.21150 0.21032 0.20970 0.61437 0.69242 0.78933 0.35086 0.55297 0.84241 1.13258 0.85909 0.98399 0.85815 1.27937 1.03821 1.04124 0.41429 0.29925 0.26459 1.16004 0.82999 0.91231 0.78460 0.85541 1.08572 0.89503 0.02973 0.23061 0.26869 1.15912 0.83116 0.82600 0.70782 0.96253 1.10274 1.06528 0.10496 0.33366 0.26374 1.16003 0.83002 0.91343 0.76744 0.91774 1.01591 0.90323 0.06922 0.16253 0.26590 1.17433 0.81426 0.72737 0.61383 0.86732 0.88838 0.89216 0.06839 0.13773 0.15986 1.17424 0.81418 0.72374 0.66105 0.83432 0.93620 0.91496 0.06917 0.16088 0.14946 1.17430 0.81430 0.72498 0.60663 0.85304 0.90048 0.89867 0.07618 0.14487 0.14318 1.17467 0.81377 0.78390 0.51238 0.93093 0.78404 0.78239 -0.08758 0.12803 0.27012 1.17426 0.81437 0.72451 0.68767 0.91049 0.89451 0.89678 0.21197 0.18580 0.19187 1.17451 0.81412 0.78029 0.42725 0.84177 0.83985 0.85036 0.01524 0.11124 0.25811 1.17456 0.81419 0.79467 0.22710 0.87415 0.79390 0.80572 0.08981 0.07660 0.07616 1.17447 0.81411 0.72698 0.87299 0.90591 0.81303 0.88334 0.19202 0.19962 0.25081 0.51285 0.28993 0.51226 0.26698 0.50751 0.26562 0.50641 0.24668 0.51384 0.29066 0.51355 0.28350 0.51093 0.26837 0.51054 0.27832 0.51049 0.27436 0.47937 0.20326 0.50197 0.17589 0.50241 0.17540 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 I S O N N N C C C C C C C C H H H H H H H H H H H H 0.051785 0.210846 -0.170742 -0.052125 -0.357009 -0.005430 -0.343639 -0.438191 -0.336644 -0.092665 -0.692215 -0.112740 0.273137 -0.833274 0.197222 0.220759 0.226871 0.246915 0.195504 0.202945 0.220699 0.211133 0.215151 0.317370 0.322139 0.322195 0.00000 6.58256972e-01 -1.44814832e+00 -8.42368869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6731 -3.6808 -2.1411 4.5752 -88.2652 -115.3810 -106.4604 2.6521 2.5455 -1.4115 15.1037 -12.0121 -3.0915 2.6521 2.5455 -1.4115 164.4372 105.1582 135.9088 61.2619 48.3855 40.8786 61.0752 34.4506 39.2073 7.7098 -8125.1931 -1136.3110 -677.5790 -491.0105 -558.0278 -400.4651 -141.4555 -488.1064 -162.7439 -1636.6651 -1546.6209 -284.3802 -86.7637 -132.3343 -102.9510 0 -960.1940321 6.287E-9 1.214E-5 11.2292014,-8.930734,-2.2984674,1.9717694,1.892513,-1.0494004 C01 [X(C8H12I1N3O1S1)] 0.658257 -1.4481483 -0.8423689 @ 0.000012357 -0.000007413 -0.000020834 0.000021807 0.000022949 0.000010490 0.000015168 -0.000002742 0.000016891 -0.000001591 -0.000001247 0.000001139 -0.000001458 -0.000009625 -0.000007916 -0.000001601 -0.000031500 0.000007040 0.000003700 0.000005618 -0.000005190 0.000004020 -0.000007346 0.000009957 0.000001031 0.000000809 0.000001471 -0.000031395 -0.000003171 0.000004111 -0.000003538 0.000005875 0.000001725 -0.000007006 0.000013873 -0.000008391 -0.000036452 0.000000832 -0.000036319 0.000031599 0.000017708 0.000040605 0.000000511 -0.000001195 -0.000001612 -0.000000957 -0.000000624 0.000002546 0.000001779 0.000007743 -0.000003290 -0.000000943 -0.000000342 0.000004721 0.000001417 0.000003877 0.000000432 -0.000000831 0.000003700 0.000005215 0.000000135 0.000003022 -0.000001521 -0.000000134 -0.000000278 -0.000002324 0.000000090 -0.000000044 0.000001219 -0.000007889 -0.000002612 0.000002338 -0.000005112 -0.000010835 -0.000016068 0.000005294 -0.000007030 -0.000006436 313.0745699999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ISO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000165841 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12IN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0745699999999 0 1 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ISO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8171.inp" -scrdir="/scratch/" chk=000165841-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 000165841 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 26 127 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000105 0.000041 0.127495 0.032950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.686128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.9954448252 173 391 173 56 56 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 26 26 26 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 0 313.0745699999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ISO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510702 0.000000 4.406604 4.598817 0.000000 6.943702 2.675598 4.311934 0.000000 3.344344 2.820948 2.360115 3.623726 0.000000 5.740227 2.689736 3.035461 1.404715 2.422548 0.000000 8.880558 3.451649 7.038235 3.611345 5.999671 4.711218 0.000000 8.357545 2.926079 6.475719 2.507906 5.317375 3.736716 1.553470 0.000000 10.357860 4.891184 8.552356 4.902509 7.512494 6.122783 1.545112 2.567237 0.000000 6.996309 1.847314 5.029394 1.330362 3.853977 2.301660 2.558491 1.499381 3.918114 0.000000 11.092024 5.823636 9.355986 6.118211 8.417952 7.238490 2.568145 3.948898 1.543481 5.125739 0.000000 4.682704 1.847657 2.940300 2.278103 1.399091 1.328853 4.742012 3.958342 6.234111 2.474589 7.235901 0.000000 3.255182 4.068592 1.256531 4.400293 1.398302 3.060339 6.983101 6.374044 8.518020 4.889707 9.351395 2.486224 0.000000 2.230095 5.249969 2.387690 5.879385 2.503215 4.524390 8.362186 7.776122 9.898983 6.299347 10.687554 3.837786 1.533223 0.000000 8.344725 3.063351 6.994911 4.037903 5.740138 4.904129 1.108912 2.191973 2.180862 2.824021 2.794073 4.626454 6.787895 8.058845 0.000000 8.904225 3.729028 6.629522 3.549892 5.946746 4.581860 1.107236 2.184228 2.184641 2.784088 2.809932 4.724127 6.746818 8.167488 1.777736 0.000000 8.533449 3.175357 7.142094 3.209202 5.690714 4.325052 2.183858 1.108345 2.795539 2.145541 4.230740 4.398625 6.880498 8.192595 2.535635 3.095326 0.000000 9.090303 3.831902 6.792315 2.576085 5.907938 3.963516 2.190971 1.105317 2.801120 2.103591 4.243843 4.510310 6.848347 8.307886 3.105354 2.541284 1.782259 0.000000 10.503450 5.045326 9.064077 5.284307 7.779685 6.490020 2.179674 2.785043 1.109255 4.200205 2.182588 6.518873 8.901535 10.229033 2.537982 3.097127 2.553964 3.112165 0.000000 10.957365 5.480243 8.790751 4.934229 7.939869 6.260880 2.177953 2.791846 1.108701 4.183997 2.181704 6.596408 8.875995 10.320045 3.093721 2.531429 3.125045 2.568876 1.775978 0.000000 12.146156 6.830217 10.418047 7.025471 9.465876 8.209718 3.531502 4.762827 2.200957 6.055625 1.105105 8.257033 10.420653 11.765662 3.812137 3.823040 4.915914 4.925136 2.529730 2.526102 0.000000 10.712556 5.646343 9.371872 6.420876 8.281490 7.409977 2.837655 4.275778 2.198745 5.304765 1.106293 7.206474 9.254462 10.499527 2.610079 3.179059 4.450602 4.810624 2.547443 3.108554 1.786632 0.000000 11.154531 6.035104 9.100165 6.129747 8.427219 7.203817 2.832315 4.276914 2.197870 5.287344 1.106011 7.271588 9.223701 10.582576 3.151462 2.622224 4.800665 4.473842 3.108740 2.548339 1.786417 1.786035 0.000000 2.674573 2.980536 3.231404 4.337119 1.027016 3.262739 6.381084 5.722105 7.857789 4.341551 8.740901 2.089327 2.070642 2.598344 5.979196 6.461528 5.930192 6.425267 8.010876 8.383124 9.776158 8.496989 8.845120 0.000000 2.725809 5.930833 2.798065 6.254444 3.114507 4.856210 9.050343 8.316123 10.571490 6.821017 11.457466 4.369775 2.164406 1.101719 8.826717 8.879218 8.698324 8.759324 10.872044 10.921938 12.518479 11.328817 11.370986 3.225773 0.000000 2.735009 5.893545 2.603696 6.522968 3.296915 5.202944 8.831453 8.394838 10.376331 6.941151 11.046006 4.554251 2.154918 1.098881 8.506946 8.527468 8.897794 8.925932 10.788458 10.807907 12.141170 10.836656 10.849777 3.461989 1.800432 0.000000 C8H12IN3OS 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 0 313.0745699999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ISO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9375380 0.1130380 0.1054309 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= 6216 NPrTT= 30449 LenC2= 5409 LenP2D= 17312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 1.85D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -959.849833585506 -959.124953499761 0.724880085745 -959.826457352450 -0.701503852689 -960.178215310748 -0.351757958298 -960.179841240444 -0.001625929696 -960.192249797397 -0.012408556953 -960.193142094764 -0.000892297367 -960.193835719070 -0.000693624306 -960.194014802659 -0.000179083588 -960.194051239166 -0.000036436507 -960.194055901421 -0.000004662255 -960.194056220832 -0.000000319411 -960.194056302278 -0.000000081446 -960.194056304897 -0.000000002619 -960.194056305462 -0.000000000565 -960.194056305495 -0.000000000033 -960.194056305505 -0.000000000010 -960.194056306 17 9.485483810260e+02 -4.066180134505e+03 1.249442252348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018500. IVT= 110749 IEndB= 110749 NGot= 939524096 MDV= 826139522 LenX= 826139522 LenY= 826109152 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523659 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=115915702. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.09D-15 1.23D-09 XBig12= 3.79D+02 9.91D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.09D-15 1.23D-09 XBig12= 3.00D+02 2.51D+00. 78 vectors produced by pass 2 Test12= 8.09D-15 1.23D-09 XBig12= 2.29D+00 2.06D-01. 78 vectors produced by pass 3 Test12= 8.09D-15 1.23D-09 XBig12= 1.57D-03 4.14D-03. 51 vectors produced by pass 4 Test12= 8.09D-15 1.23D-09 XBig12= 3.27D-07 5.77D-05. 9 vectors produced by pass 5 Test12= 8.09D-15 1.23D-09 XBig12= 3.30D-11 5.74D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.23D-09 XBig12= 2.94D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.860 5.373 153.482 -8.049 12.563 92.440 324.151 32.657 383.909 -16.517 45.215 160.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1045S 2017-09-10T19:24:47.000+02:00 -88.14157 -18.77401 -14.07824 -14.04832 -14.04796 -10.04530 -10.02159 -9.98802 -9.97581 -9.92750 -9.90997 -9.90326 -9.88958 -7.74272 -5.76376 -5.76074 -5.75450 -0.99090 -0.96620 -0.89641 -0.78520 -0.75361 -0.72946 -0.72125 -0.67645 -0.64150 -0.60900 -0.60004 -0.56462 -0.53231 -0.51908 -0.48688 -0.45145 -0.44732 -0.43589 -0.41368 -0.40610 -0.39747 -0.38657 -0.38365 -0.37298 -0.36143 -0.35225 -0.34457 -0.32306 -0.31495 -0.30232 -0.29447 -0.29254 -0.27070 -0.27025 -0.26269 -0.25284 -0.24022 -0.23624 -0.22465 -0.10403 -0.09052 -0.05562 -0.04799 -0.01791 0.01336 0.02333 0.03069 0.04093 0.06647 0.07600 0.08602 0.10993 0.11337 0.11980 0.12421 0.12683 0.13681 0.14586 0.15310 0.16200 0.17104 0.17305 0.17939 0.18481 0.19121 0.20267 0.21909 0.22906 0.24189 0.24723 0.25771 0.26023 0.26898 0.28124 0.28708 0.29378 0.29990 0.30894 0.31751 0.32583 0.33852 0.35858 0.36999 0.37250 0.38128 0.38822 0.40230 0.41374 0.42098 0.45000 0.45655 0.47967 0.48342 0.49534 0.50726 0.52065 0.53405 0.54965 0.56211 0.57976 0.59069 0.60543 0.61904 0.63413 0.67591 0.68767 0.69142 0.74153 0.74853 0.77251 0.79190 0.80830 0.82412 0.84402 0.85499 0.87043 0.88368 0.92331 0.93064 0.96549 0.96664 0.98245 1.01273 1.02057 1.05773 1.06427 1.09092 1.09465 1.12888 1.13817 1.14488 1.18834 1.28389 1.29459 1.39264 1.43083 1.47351 1.63270 5.07584 5.08404 5.18047 7.41647 12.68751 22.36794 22.40029 22.41611 22.53798 22.54114 22.60453 22.65230 22.65471 31.42347 31.45069 31.51174 41.50676 191.67600 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 I S O N N N C C C C C C C C H H H H H H H H H H H H 0.051831 0.210890 -0.170718 -0.052104 -0.357006 -0.005435 -0.343623 -0.438200 -0.336683 -0.092798 -0.692209 -0.112645 0.273111 -0.833314 0.197220 0.220758 0.226880 0.246908 0.195509 0.202947 0.220701 0.211138 0.215152 0.317351 0.322142 0.322197 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 I S O N N N C C C C C C C C 0.051831 0.210890 -0.170718 -0.052104 -0.039656 -0.005435 0.074355 0.035588 0.061773 -0.092798 -0.045218 -0.112645 0.273111 -0.188975 0.00000 2.92370936e-01 -1.73947631e+00 -3.58692366e-01 2.27860056e+02 5.37310560e+00 1.53481942e+02 -8.04880725e+00 1.25634918e+01 9.24401585e+01 -4.4327 -1.5449 -0.0005 0.0019 0.0019 6.6972 8.9919 21.0720 31.1301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7996 20.9371 31.1086 46.4103 60.9605 78.6424 92.5578 112.8275 127.9225 189.5227 222.5203 234.7589 280.4706 293.5251 338.7875 350.5732 423.5963 472.3526 523.8924 536.2956 558.6343 579.1497 596.7714 616.3520 655.4234 729.1819 733.3877 789.5869 805.8392 835.6053 889.4929 898.4317 919.7972 993.3181 1002.8450 1061.3577 1071.1300 1105.6991 1116.9975 1137.0568 1175.4779 1190.0442 1216.2241 1218.6549 1256.8405 1279.2534 1290.2518 1322.0412 1349.7187 1393.8071 1409.2693 1443.3995 1460.1602 1467.1774 1476.2529 1478.4400 1479.0693 1487.7247 1491.9967 1627.7842 2967.1572 2976.0186 2977.8560 2986.1227 3010.8259 3039.0584 3064.5594 3065.2813 3074.1217 3077.0142 3154.4619 3444.0237 8.7875 6.2775 6.8464 3.6983 3.0891 2.2111 3.9235 2.6979 5.0440 4.7536 3.2917 1.1956 7.6774 4.9796 4.7003 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