Gaussian 09 GINC-KIMIK2030 CBGUSER 000051173 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.06596419999988 0 1 AuxInfo=1/0/N:10,11,12,13,8,14,9,2,6,7,5,4,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.4/rA:23P4FO1O1NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;s1;;s4s5s8;s8;s8;s10;s11;s2s12s13;s5;s10;s11;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8066.inp" -scrdir="/scratch/" chk=000051173.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 000051173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 3 5 6 7 14 9 9 15 20 21 22 23 9 10 11 12 16 13 17 14 18 14 19 1.5099 1.728 1.6605 1.6604 1.3393 1.2279 1.3852 1.015 1.0191 1.0191 1.0191 1.0192 1.4843 1.3802 1.3802 1.3948 1.0859 1.3949 1.085 1.3949 1.086 1.3948 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 1 1 9 1 1 20 1 1 22 9 9 10 4 4 5 8 8 12 8 8 13 10 10 14 11 11 14 2 2 12 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 7 6 7 7 9 15 15 20 21 21 22 23 23 10 11 11 5 8 8 12 16 16 13 17 17 14 18 18 14 19 19 12 13 13 111.3253 114.7256 114.3164 105.5472 104.6976 105.3411 122.2727 116.9348 120.6671 116.7221 116.7172 105.7297 116.7591 116.715 105.733 118.9161 118.9275 122.1564 124.4267 119.5364 116.0307 118.9163 121.9917 119.0913 118.9199 123.3958 117.6483 120.0113 120.0282 119.9605 120.005 120.0554 119.9378 120.0131 119.9957 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 7 7 3 3 5 5 7 7 3 3 5 5 6 6 1 1 15 15 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 17 17 10 10 18 18 11 11 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 15 9 15 9 15 20 21 20 21 20 21 22 23 22 23 22 23 4 8 4 8 4 5 4 5 12 16 12 16 13 17 13 17 14 18 14 18 14 19 14 19 2 13 2 13 2 12 2 12 54.9193 -129.13 179.9967 -4.0526 -69.0947 106.856 55.7003 -177.9165 -67.2347 59.1484 -177.6859 -51.3027 -55.0548 178.5223 67.0243 -59.3986 178.0814 51.6585 0.9176 -179.9981 -174.8851 4.1992 26.2081 -152.9238 -153.8621 27.006 179.9397 0.2629 0.0123 -179.6646 -179.9275 2.3097 -0.0001 -177.7628 -0.0162 -179.9328 179.6701 -0.2465 -0.0082 -179.5158 177.8833 -1.6243 179.9756 0.0082 -0.1077 179.9249 -179.9633 0.0041 -0.4551 179.5123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5066 LenP2D= 16834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.29D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00381 0.00404 0.00788 0.01154 0.01872 0.01894 0.02119 0.02156 0.02158 0.02160 0.02165 0.02199 0.02254 0.02286 0.02327 0.03286 0.04893 0.08187 0.09917 0.10821 0.12526 0.14312 0.15836 0.15965 0.16000 0.16023 0.16112 0.16149 0.16828 0.17831 0.19750 0.22015 0.22834 0.23926 0.24585 0.24771 0.25006 0.27985 0.30557 0.35103 0.35274 0.35289 0.35429 0.35757 0.37679 0.42414 0.42545 0.43108 0.43540 0.44346 0.44599 0.45319 0.46493 0.46656 0.46798 0.47845 0.49004 0.50630 0.54897 0.58911 0.69057 0.90086 RFO step: Lambda=-1.78148867D-07. 1 2 3 0.00152522 0.00000115 0.00000000 0.00000086 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.01636 3.41889 3.25005 3.23371 2.65613 2.41273 2.62979 1.93416 1.92435 1.92507 1.95782 1.92731 2.84062 2.68295 2.68374 2.66104 2.06757 2.66537 2.07108 2.65881 2.06641 2.65712 2.06626 1.97490 1.91110 2.13645 1.80477 1.72927 1.87424 2.25283 1.97432 2.05134 2.07222 2.12371 2.07059 2.02669 2.07424 2.08577 2.04863 2.15008 2.08410 2.14136 2.10894 2.03249 2.10784 2.06512 2.11019 2.10498 2.10969 2.06737 2.06091 2.12649 2.09578 2.06209 2.12527 2.09574 2.06960 2.06737 2.14616 1.81173 -1.22196 -2.40557 0.84392 -0.47809 2.77140 0.05182 -2.89194 -2.05787 1.28156 2.40738 -0.53637 -1.78529 0.89688 0.39579 3.07796 2.26716 -1.33385 0.23881 -2.93275 -3.01470 0.09692 0.37081 -2.74141 -2.74080 0.43017 -3.13749 -0.00457 -0.02470 3.10821 3.12973 0.04028 0.01870 -3.07074 0.01074 -3.13514 -3.12195 0.01536 0.00090 -3.12703 3.09159 -0.03635 3.14027 0.00974 0.00289 -3.12764 3.13712 -0.01552 -0.01789 3.11266 0.00010 -0.00007 -0.00010 -0.00008 0.00004 -0.00009 0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00006 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00006 -0.00004 0.00005 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00000 -0.00005 0.00026 0.00009 -0.00004 0.00021 -0.00002 -0.00011 -0.00006 0.00007 -0.00007 -0.00012 0.00003 0.00005 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00013 -0.00033 -0.00007 -0.00015 -0.00012 0.00056 0.00025 0.00013 -0.00038 -0.00022 -0.00028 0.00030 -0.00014 0.00016 0.00042 0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00007 -0.00004 0.00006 -0.00003 -0.00003 0.00004 -0.00001 -0.00004 -0.00003 0.00007 0.00059 0.00059 0.00017 0.00017 0.00069 0.00069 -0.00124 -0.00014 -0.00115 -0.00004 -0.00114 -0.00004 -0.00134 -0.00025 -0.00132 -0.00023 -0.00137 -0.00028 0.00004 0.00032 0.00007 0.00035 0.00030 0.00003 0.00035 0.00008 0.00008 0.00008 0.00002 0.00003 -0.00007 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00008 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00008 0.00007 -0.00019 -0.00012 -0.00028 0.00005 -0.00008 0.00005 0.00001 0.00004 -0.00002 0.00001 -0.00005 0.00000 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00023 -0.00002 -0.00030 0.00000 -0.00014 0.00027 0.00028 -0.00008 -0.00013 -0.00011 0.00024 -0.00004 0.00026 -0.00007 0.00037 -0.00007 0.00004 0.00002 0.00004 -0.00008 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00073 -0.00005 0.00082 0.00004 0.00106 0.00029 0.00049 -0.00003 0.00024 -0.00028 0.00030 -0.00022 -0.00100 0.00036 -0.00100 0.00036 -0.00098 0.00038 -0.00015 -0.00034 0.00066 0.00047 0.00074 0.00092 0.00096 0.00114 0.00000 0.00005 -0.00021 -0.00015 -0.00003 0.00024 0.00019 0.00046 0.00011 0.00005 0.00006 0.00000 -0.00008 -0.00002 -0.00035 -0.00028 -0.00001 0.00000 0.00005 0.00006 0.00000 -0.00001 -0.00007 -0.00008 0.00028 -0.00020 -0.00018 -0.00002 0.00014 -0.00012 0.00027 -0.00002 -0.00007 -0.00008 0.00008 -0.00012 -0.00012 -0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00036 -0.00035 -0.00037 -0.00015 -0.00025 0.00083 0.00052 0.00005 -0.00050 -0.00033 -0.00003 0.00026 0.00012 0.00009 0.00079 -0.00004 0.00002 0.00001 0.00007 -0.00004 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00005 -0.00007 0.00008 -0.00001 -0.00005 0.00005 -0.00001 -0.00005 -0.00005 0.00010 0.00132 0.00055 0.00099 0.00021 0.00175 0.00098 -0.00075 -0.00016 -0.00091 -0.00033 -0.00084 -0.00026 -0.00234 0.00011 -0.00232 0.00013 -0.00236 0.00010 -0.00011 -0.00002 0.00072 0.00082 0.00104 0.00095 0.00131 0.00122 0.00007 0.00013 -0.00018 -0.00012 -0.00009 0.00020 0.00018 0.00048 0.00009 0.00005 0.00003 -0.00001 -0.00008 0.00006 -0.00038 -0.00023 0.00000 0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00015 -0.00016 3.01665 3.41869 3.24987 3.23369 2.65627 2.41261 2.63006 1.93415 1.92428 1.92499 1.95790 1.92719 2.84050 2.68295 2.68376 2.66100 2.06758 2.66532 2.07107 2.65877 2.06639 2.65709 2.06625 1.97525 1.91075 2.13608 1.80462 1.72901 1.87507 2.25336 1.97437 2.05084 2.07189 2.12368 2.07085 2.02682 2.07433 2.08656 2.04859 2.15009 2.08411 2.14143 2.10890 2.03246 2.10785 2.06510 2.11020 2.10497 2.10965 2.06741 2.06084 2.12657 2.09577 2.06204 2.12532 2.09574 2.06956 2.06732 2.14626 1.81305 -1.22142 -2.40459 0.84413 -0.47634 2.77237 0.05107 -2.89210 -2.05878 1.28123 2.40654 -0.53663 -1.78763 0.89699 0.39347 3.07809 2.26480 -1.33376 0.23870 -2.93277 -3.01398 0.09774 0.37185 -2.74046 -2.73949 0.43138 -3.13742 -0.00444 -0.02488 3.10809 3.12963 0.04049 0.01888 -3.07027 0.01083 -3.13509 -3.12192 0.01535 0.00082 -3.12697 3.09121 -0.03658 3.14028 0.00976 0.00292 -3.12760 3.13711 -0.01554 -0.01803 3.11250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000028 0.005321 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.886073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 3 5 6 7 14 9 9 15 20 21 22 23 9 10 11 12 16 13 17 14 18 14 19 1.5962 1.8092 1.7199 1.7112 1.4056 1.2768 1.3916 1.0235 1.0183 1.0187 1.036 1.0199 1.5032 1.4198 1.4202 1.4082 1.0941 1.4105 1.096 1.407 1.0935 1.4061 1.0934 -DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 3 3 3 5 5 6 1 1 9 1 1 20 1 1 22 9 9 10 4 4 5 8 8 12 8 8 13 10 10 14 11 11 14 2 2 12 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 7 6 7 7 9 15 15 20 21 21 22 23 23 10 11 11 5 8 8 12 16 16 13 17 17 14 18 18 14 19 19 12 13 13 113.1533 109.4982 122.4095 103.4057 99.0798 107.3861 129.0779 113.1202 117.5333 118.7295 121.6797 118.6362 116.1211 118.8453 119.5057 117.3778 123.1903 119.4099 122.6911 120.8335 116.4528 120.7705 118.3227 120.905 120.6067 120.8766 118.4513 118.0812 121.839 120.0794 118.149 121.7691 120.0772 118.5796 118.4516 122.9658 -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 = 0.0001|-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 = 0.0|-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 3 3 6 6 7 7 3 3 5 5 7 7 3 3 5 5 6 6 1 1 15 15 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 17 17 10 10 18 18 11 11 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 15 9 15 9 15 20 21 20 21 20 21 22 23 22 23 22 23 4 8 4 8 4 5 4 5 12 16 12 16 13 17 13 17 14 18 14 18 14 19 14 19 2 13 2 13 2 12 2 103.8046 -70.0133 -137.8292 48.3529 -27.3928 158.7892 2.969 -165.6958 -117.9074 73.4278 137.933 -30.7319 -102.2899 51.3874 22.677 176.3543 129.8985 -76.4242 13.6828 -168.0342 -172.7298 5.5531 21.2457 -157.0714 -157.0362 24.6466 -179.7649 -0.262 -1.4153 178.0875 179.3201 2.3081 1.0714 -175.9406 0.6153 -179.6301 -178.8746 0.88 0.0518 -179.1658 177.1351 -2.0826 179.9245 0.5583 0.1654 -179.2008 179.7437 -0.8894 -1.0249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.06596419999988 AuxInfo=1/0/N:10,11,12,13,8,14,9,2,6,7,5,4,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.4/rA:23P4FO1O1NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;s1;;s4s5s8;s8;s8;s10;s11;s2s12s13;s5;s10;s11;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.037536 0.000000 1.509900 8.647801 0.000000 3.035345 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2.420140 2.461687 5.149900 4.584187 0.000000 2.895522 5.704186 3.880796 1.276763 1.391625 4.020362 3.085716 1.503191 0.000000 5.377701 3.695105 6.292186 2.848451 3.706919 6.303330 5.405336 1.419758 2.497622 0.000000 4.678612 3.696116 5.197937 3.691628 2.947242 5.460581 5.473864 1.420176 2.571721 2.452110 0.000000 6.639297 2.418115 7.461757 4.246615 4.892310 7.480428 6.791450 2.458507 3.806926 1.408160 2.837849 0.000000 6.084230 2.415742 6.558508 4.857619 4.342448 6.783214 6.848409 2.458857 3.857286 2.835658 1.410450 2.471771 0.000000 6.900365 1.405562 7.540112 5.041771 5.108449 7.650706 7.377629 2.796920 4.298777 2.414074 2.416129 1.406980 1.406087 0.000000 2.403122 6.160232 3.186509 3.230758 1.023514 2.898816 3.586515 2.574206 2.073898 3.919049 2.574029 4.898603 3.900529 4.852896 0.000000 5.458307 4.594633 6.493747 2.504720 3.984078 6.429749 5.138464 2.164888 2.656234 1.094110 3.433605 2.182345 3.929303 3.417903 4.420952 0.000000 4.221475 4.571314 4.508403 4.039540 2.694535 4.939857 5.315472 2.194443 2.823723 3.452056 1.095970 3.932706 2.159492 3.404518 2.097004 4.345198 0.000000 7.561228 2.643177 8.439883 4.924039 5.854233 8.401718 7.548113 3.459628 4.688652 2.191636 3.931024 1.093498 3.452332 2.171993 5.924771 2.547029 5.025591 0.000000 6.691992 2.639711 6.998615 5.830374 5.036903 7.292805 7.637997 3.459813 4.759990 3.928595 2.192916 3.452281 1.093420 2.171100 4.439859 5.022242 2.508733 4.338114 0.000000 2.382968 9.554311 2.810142 5.424136 3.503747 1.018323 3.609878 5.882432 4.840456 7.115667 6.000342 8.233065 7.286226 8.271328 3.440774 7.326419 5.330778 9.196565 7.670724 0.000000 2.415752 9.133123 3.648868 4.656392 3.182818 1.018703 2.938747 5.366331 4.258557 6.372238 5.809908 7.551237 7.083537 7.825371 3.348442 6.402917 5.435904 8.401113 7.657566 1.751870 0.000000 2.358534 8.171774 3.514612 1.868540 2.647015 3.564659 1.036036 4.019874 2.551202 4.651311 5.093824 6.056997 6.407148 6.776031 3.652444 4.265181 5.126700 6.740412 7.285946 4.469746 3.665771 0.000000 2.377470 9.784927 3.235344 3.621606 3.656388 3.191621 1.019887 5.585819 4.083435 6.367313 6.471363 7.763549 7.851581 8.380135 4.524186 6.029497 6.271040 8.487579 8.628339 3.897089 3.331242 1.776049 0.000000 1.6516922 0.2461753 0.2272354 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5007 LenP2D= 16544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.04D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1026.47970821975 -1026.03413136430 0.445576855450 -1026.75695828445 -0.722826920150 -1026.91970482285 -0.162746538404 -1026.99793859164 -0.078233768792 -1027.00150476408 -0.003566172430 -1027.00395805409 -0.002453290017 -1027.00423180145 -0.000273747353 -1027.00428656372 -0.000054762274 -1027.00429251391 -0.000005950190 -1027.00419672308 0.000095790826 -1027.00419541728 0.000001305804 -1027.00419704829 -0.000001631011 -1027.00419704397 0.000000004320 -1027.00419707743 -0.000000033461 -1027.00419707979 -0.000000002363 -1027.00419708001 -0.000000000214 -1027.00419708001 0.000000000003 -1027.00419708002 -0.000000000013 -1027.00419708 19 1.024289019062e+03 -4.412576573438e+03 1.364177028079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33868426e+00 -1.95676761e+00 2.10255556e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 9 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000879732 0.014386691 0.001326851 0.046511177 -0.010048601 0.002846723 -0.025554060 0.025509558 -0.071536973 -0.028592538 0.048790780 -0.005758000 0.016869943 -0.015626463 0.005818650 0.011163982 -0.048944437 0.020136988 0.002792036 0.020508859 0.045744481 -0.036241740 -0.004505050 -0.000153744 0.026539219 -0.026843043 0.005212313 0.017651426 0.014049717 0.004370864 0.018846004 -0.018666981 -0.001443609 0.010833191 0.012356911 0.003922160 0.007052781 -0.017329817 -0.003495126 -0.041169302 0.008293932 -0.002459832 0.008832136 -0.003023111 0.000286215 -0.005789064 0.003286667 -0.001190336 -0.005440092 -0.002567980 -0.002530434 0.005305732 0.003316413 0.001398219 0.004085595 -0.005166809 -0.001113110 -0.010434685 0.000612503 -0.013449717 -0.010084821 -0.000473114 0.014498893 -0.006538986 0.009064049 -0.011984467 -0.007517665 -0.006980676 0.009552991 0.071536973 0.019377784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.06352887990 -1027.06356069192 -0.000031812022 -1027.06355623749 0.000004454434 -1027.06356127727 -0.000005039776 -1027.06356137864 -0.000000101378 -1027.06356139355 -0.000000014908 -1027.06356139381 -0.000000000258 -1027.06356139389 -0.000000000085 -1027.06356139390 -0.000000000007 -1027.06356139 9 1.022853697996e+03 -4.357051873014e+03 1.337527776702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -76.503271 -24.290908 -18.760829 -18.728948 -14.045044 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5PZ 6PX 6PY 6PZ 7 N 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74216 1.22747 0.95223 1.02981 1.01865 0.21694 1.82793 1.83075 1.83255 0.16676 0.16568 0.16434 0.53032 0.57021 0.59922 0.31647 0.26661 0.15785 1.13099 0.86132 1.02677 0.91620 1.10471 1.41024 1.40053 0.34619 0.49619 0.50223 1.13271 0.85905 0.96630 0.99445 1.15104 1.19600 0.96918 0.46591 0.48824 0.36536 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0.45724 0.13492 0.48496 0.16831 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 P F O O N N N C C C C C C C H H H H H H H H H 1.384059 -0.195370 -0.588251 -0.308855 -0.774890 -0.937722 -0.962818 0.278995 0.267501 -0.314618 -0.309101 -0.359026 -0.373508 0.336302 0.349030 0.280174 0.235532 0.264105 0.263202 0.360409 0.350280 0.407831 0.346737 0.00000 4.95649607e-02 -8.55762279e-01 1.35339884e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1260 -2.1751 3.4400 4.0719 -92.6478 -81.1870 -92.6695 3.8237 -14.5385 -0.3060 -3.8130 7.6477 -3.8347 3.8237 -14.5385 -0.3060 0.0778 14.8348 -4.5568 15.5060 28.7685 67.6012 48.4523 11.1544 -1.4741 27.6400 -4802.2333 -588.3429 -341.6935 -107.0941 -158.5250 -90.6753 -64.3630 16.1440 -96.1550 -719.0616 -885.8571 -147.8276 -53.2664 -8.6354 -49.9500 0 -1027.0635614 8.202E-9 5.052E-5 -2.8349016,5.6859053,-2.8510037,2.8427983,-10.8090382,-0.2275235 C01 [X(C7H9F1N3O2P1)] 0.049565 -0.8557623 1.3533988 @ 0.000058311 -0.000064173 0.000245812 0.000041139 -0.000007836 -0.000008075 -0.000063844 0.000009785 -0.000087388 0.000044069 -0.000085278 -0.000004242 -0.000140851 0.000019812 -0.000032713 0.000006498 0.000048545 -0.000038749 -0.000012931 0.000077853 -0.000128022 -0.000003350 -0.000007549 -0.000003467 0.000037325 0.000083182 0.000053253 0.000014307 -0.000011061 -0.000011471 0.000010185 0.000023175 0.000022731 0.000000139 -0.000006917 0.000009611 -0.000004800 -0.000002484 -0.000008661 -0.000077314 0.000022448 0.000003028 0.000001058 0.000017686 -0.000002404 -0.000007364 -0.000010761 0.000015726 0.000017122 0.000009907 -0.000026173 -0.000001446 -0.000012403 0.000006384 -0.000002061 0.000014383 -0.000009678 0.000018120 0.000009533 -0.000035003 0.000009178 -0.000009000 -0.000034824 0.000038290 -0.000042313 0.000050174 0.000018219 -0.000076536 0.000024151 208.06596419999988 AuxInfo=1/0/N:10,11,12,13,8,14,9,2,6,7,5,4,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.4/rA:23P4FO1O1NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;s1;;s4s5s8;s8;s8;s10;s11;s2s12s13;s5;s10;s11;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000051173 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9FN3O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.06596419999988 0 1 AuxInfo=1/0/N:10,11,12,13,8,14,9,2,6,7,5,4,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.4/rA:23P4FO1O1NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;s1;;s4s5s8;s8;s8;s10;s11;s2s12s13;s5;s10;s11;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9193.inp" -scrdir="/scratch/" chk=000051173-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 000051173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000277 0.000063 0.046433 0.014889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.880202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.6068488647 166 384 166 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 23 23 23 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 0 208.06596419999988 AuxInfo=1/0/N:10,11,12,13,8,14,9,2,6,7,5,4,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.4/rA:23P4FO1O1NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;s1;;s4s5s8;s8;s8;s10;s11;s2s12s13;s5;s10;s11;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.278352 0.000000 1.596191 8.869172 0.000000 3.251742 6.415955 4.282416 0.000000 1.809198 6.485707 2.844638 2.342232 0.000000 1.719849 8.972311 2.708926 4.521290 2.770175 0.000000 1.711207 8.782157 2.898956 2.744487 2.679282 2.764944 0.000000 4.211035 4.202475 5.020909 2.420140 2.461687 5.149900 4.584187 0.000000 2.895521 5.704186 3.880796 1.276764 1.391625 4.020361 3.085715 1.503191 0.000000 5.377701 3.695105 6.292186 2.848451 3.706919 6.303329 5.405336 1.419758 2.497622 0.000000 4.678611 3.696116 5.197937 3.691628 2.947242 5.460580 5.473863 1.420175 2.571720 2.452110 0.000000 6.639297 2.418115 7.461758 4.246616 4.892311 7.480428 6.791450 2.458508 3.806926 1.408161 2.837849 0.000000 6.084230 2.415741 6.558508 4.857619 4.342448 6.783214 6.848409 2.458857 3.857286 2.835658 1.410451 2.471771 0.000000 6.900365 1.405561 7.540113 5.041771 5.108449 7.650706 7.377629 2.796920 4.298777 2.414074 2.416130 1.406980 1.406087 0.000000 2.403122 6.160233 3.186509 3.230758 1.023515 2.898816 3.586515 2.574207 2.073898 3.919049 2.574029 4.898603 3.900530 4.852897 0.000000 5.458307 4.594633 6.493747 2.504720 3.984077 6.429748 5.138464 2.164889 2.656234 1.094111 3.433605 2.182346 3.929303 3.417903 4.420952 0.000000 4.221475 4.571315 4.508403 4.039540 2.694535 4.939857 5.315471 2.194443 2.823723 3.452056 1.095970 3.932707 2.159493 3.404519 2.097004 4.345198 0.000000 7.561228 2.643177 8.439883 4.924040 5.854233 8.401718 7.548112 3.459629 4.688653 2.191636 3.931024 1.093498 3.452332 2.171992 5.924772 2.547029 5.025592 0.000000 6.691992 2.639711 6.998616 5.830375 5.036903 7.292806 7.637997 3.459813 4.759990 3.928595 2.192917 3.452281 1.093420 2.171101 4.439859 5.022242 2.508733 4.338114 0.000000 2.382967 9.554311 2.810141 5.424135 3.503747 1.018323 3.609878 5.882432 4.840455 7.115667 6.000341 8.233065 7.286226 8.271328 3.440773 7.326418 5.330777 9.196565 7.670724 0.000000 2.415751 9.133123 3.648868 4.656391 3.182818 1.018703 2.938747 5.366331 4.258556 6.372238 5.809907 7.551237 7.083537 7.825371 3.348442 6.402917 5.435904 8.401113 7.657567 1.751870 0.000000 2.358534 8.171774 3.514613 1.868540 2.647015 3.564659 1.036036 4.019875 2.551202 4.651312 5.093825 6.056998 6.407149 6.776031 3.652444 4.265181 5.126701 6.740412 7.285947 4.469746 3.665771 0.000000 2.377471 9.784928 3.235344 3.621607 3.656388 3.191621 1.019888 5.585820 4.083436 6.367314 6.471363 7.763550 7.851581 8.380135 4.524187 6.029497 6.271040 8.487580 8.628340 3.897090 3.331243 1.776050 0.000000 C7H9FN3O2P 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 0 208.06596419999988 AuxInfo=1/0/N:10,11,12,13,8,14,9,2,6,7,5,4,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.4/rA:23P4FO1O1NNNC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;s1;;s4s5s8;s8;s8;s10;s11;s2s12s13;s5;s10;s11;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6516925 0.2461753 0.2272354 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= 5671 NPrTT= 28761 LenC2= 5007 LenP2D= 16544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.04D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1026.56810437187 -1026.10711021970 0.460994152170 -1026.73534646292 -0.628236243218 -1026.99989756155 -0.264551098631 -1027.05573734468 -0.055839783129 -1027.06094977513 -0.005212430449 -1027.06326535394 -0.002315578816 -1027.06350054676 -0.000235192820 -1027.06357440274 -0.000073855980 -1027.06357831600 -0.000003913253 -1027.06352685376 0.000051462239 -1027.06352453717 0.000002316584 -1027.06352730275 -0.000002765571 -1027.06352729939 0.000000003352 -1027.06352733252 -0.000000033129 -1027.06352733501 -0.000000002487 -1027.06352733540 -0.000000000393 -1027.06352733543 -0.000000000028 -1027.06352733544 -0.000000000012 -1027.06352734 19 1.022853944719e+03 -4.357052473197e+03 1.337528152278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406245. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 3.40D+02 1.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 1.01D+02 3.23D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 6.40D-01 9.12D-02. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 5.35D-04 2.39D-03. 57 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 9.81D-08 2.89D-05. 10 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 1.14D-11 4.40D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 3.20D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.435 2.020 124.441 2.251 4.797 71.610 302.597 2.940 278.108 15.093 18.858 127.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926S 2017-05-16T04:51:42.000+02:00 -76.50326 -24.29091 -18.76083 -18.72895 -14.04503 -14.01130 -13.99868 -10.03260 -10.01333 -9.94688 -9.94651 -9.94080 -9.93851 -9.93805 -6.47256 -4.68931 -4.68846 -4.68811 -1.12022 -0.97126 -0.90037 -0.84456 -0.81629 -0.80965 -0.79378 -0.71585 -0.71367 -0.61730 -0.59128 -0.57281 -0.54557 -0.52063 -0.49552 -0.48465 -0.47160 -0.45949 -0.44406 -0.43781 -0.42327 -0.41132 -0.40902 -0.39196 -0.38723 -0.36349 -0.35654 -0.34800 -0.33212 -0.32190 -0.26413 -0.26110 -0.26019 -0.25137 -0.24648 -0.23312 -0.22434 -0.21687 -0.09504 -0.07107 -0.01527 -0.00896 0.02234 0.03319 0.04061 0.06231 0.07055 0.08248 0.09107 0.10426 0.11140 0.12976 0.13224 0.14004 0.14938 0.15962 0.17664 0.19134 0.21175 0.23508 0.24435 0.25732 0.26318 0.27668 0.28864 0.31053 0.32061 0.33756 0.34188 0.35165 0.35745 0.36409 0.37417 0.38107 0.38959 0.39603 0.39917 0.40231 0.41025 0.41987 0.42905 0.43937 0.44681 0.46530 0.47113 0.48256 0.49152 0.51394 0.53122 0.53767 0.57900 0.59226 0.59938 0.62746 0.63703 0.66674 0.67979 0.71481 0.72913 0.77582 0.78540 0.79228 0.79669 0.84641 0.86130 0.87837 0.88762 0.89548 0.90884 0.92241 0.92825 0.93645 0.95966 0.97594 1.00295 1.01418 1.03795 1.06102 1.07895 1.11503 1.15489 1.16312 1.20247 1.24770 1.31425 1.36781 1.42985 1.58192 1.67222 1.91082 4.62061 4.65363 4.70804 6.20202 22.22728 22.44408 22.53621 22.53735 22.62540 22.65806 22.74206 31.40238 31.42736 31.48091 41.51567 41.53545 52.97208 166.55406 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 P F O O N N N C C C C C C C H H H H H H H H H 1.384544 -0.195363 -0.588265 -0.308872 -0.775037 -0.937863 -0.963003 0.279003 0.267576 -0.314582 -0.309124 -0.359016 -0.373473 0.336238 0.349014 0.280170 0.235515 0.264111 0.263197 0.360424 0.350282 0.407815 0.346710 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 P F O O N N N C C C C C C C 1.384544 -0.195363 -0.588265 -0.308872 -0.426023 -0.227157 -0.208478 0.279003 0.267576 -0.034413 -0.073609 -0.094905 -0.110276 0.336238 0.00000 -4.51323212e-02 -2.21934769e-01 1.58613321e+00 1.84434919e+02 2.01987245e+00 1.24440678e+02 2.25123685e+00 4.79740987e+00 7.16103374e+01 -15.2874 -6.9155 -0.0004 0.0015 0.0022 6.0729 27.6594 40.4366 68.2188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5039 40.2451 68.2108 85.5594 114.7432 172.3418 214.7729 239.8501 265.8270 297.4968 314.8326 349.7246 368.3741 370.8233 381.4600 412.7034 437.9540 452.2970 490.8328 507.0327 580.1522 621.2087 630.0588 673.2935 704.1855 722.0484 752.3513 776.8224 792.8001 819.7714 835.5320 852.9737 892.1841 931.9789 949.0345 979.3870 1004.5106 1056.2727 1096.5772 1098.0887 1112.2556 1158.9216 1205.7843 1253.4999 1294.3663 1374.7293 1400.6871 1415.8309 1493.4922 1518.0992 1551.6560 1587.8935 1609.8840 1612.3747 3135.0089 3163.4690 3179.1154 3183.6480 3297.5735 3536.6527 3539.8138 3623.1312 3695.2128 4.7156 6.7489 6.4254 7.1917 6.7099 3.8287 7.4407 4.5426 5.1635 2.8693 2.3770 2.3135 4.6375 4.3763 6.2219 2.9494 1.4419 3.1549 1.5787 2.2397 6.9108 2.8160 1.8280 3.0056 3.1934 2.2576 4.2166 3.8541 5.9971 1.3476 4.9280 1.6857 3.5280 1.7897 1.3712 1.3605 2.8743 1.8006 2.7142 2.0151 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