Gaussian 09 GINC-KIMIK2020 CBGUSER 000149278 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.1133999999999 0 1 AuxInfo=1/0/N:17,13,15,9,10,16,11,12,14,7,8,6,3,1,2,4,5/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1,15.1,16.1,17.1/rA:24O1O1O1O1O1NN2N2CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;s5s6;s6;;s1s9s10;s7s10;s10;s2s12;s13;s3s14s15;s6;s9;s9;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24583.inp" -scrdir="/scratch/" chk=000149278.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 000149278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 9 9 9 10 10 10 12 13 13 14 15 15 17 17 17 11 14 16 7 8 8 9 17 12 11 18 19 11 12 13 14 15 20 16 16 21 22 23 24 1.2276 1.2237 1.2213 1.2333 1.2368 1.3217 1.4567 1.4703 1.3325 1.5122 1.0974 1.0994 1.4781 1.3476 1.4513 1.4933 1.3357 1.0867 1.5038 1.4702 1.0829 1.0961 1.0973 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 4 5 6 6 6 11 11 18 11 11 12 1 1 9 7 7 10 10 10 15 2 2 12 13 13 16 3 3 14 6 6 6 22 22 23 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 17 17 12 6 11 18 19 18 19 19 12 13 13 9 10 10 10 14 14 15 20 20 12 16 16 16 21 21 14 15 15 22 23 24 23 24 24 114.5612 111.3972 109.9295 113.5535 111.0394 109.1334 112.5392 111.6983 111.2505 105.175 106.7967 121.6323 116.3002 122.066 124.3962 119.5375 116.0663 127.0466 114.4952 118.4581 123.8808 117.3683 118.7508 124.1195 117.3987 118.4818 118.8761 122.1452 118.9786 119.047 122.7185 118.2344 110.7896 112.3969 110.7715 108.283 106.2416 108.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 8 8 8 17 17 17 8 8 8 9 9 9 4 4 6 6 18 18 19 19 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 20 20 2 2 12 12 13 13 21 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 9 9 9 9 9 9 17 17 17 17 17 17 12 12 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 5 11 18 19 11 18 19 22 23 24 22 23 24 10 14 1 10 1 10 1 10 1 9 1 9 7 14 7 14 15 20 15 20 2 16 2 16 16 21 16 21 3 15 3 15 3 14 3 14 -84.4348 150.0025 143.5886 -92.4007 27.7235 -90.0852 33.9256 154.0498 -174.8929 63.8154 -57.2495 57.0135 -64.2781 174.6569 -90.0071 90.0831 -29.5399 150.38 -154.3074 25.6124 90.4318 -89.6483 -89.6541 90.4219 89.9241 -89.9999 -0.9838 178.9229 179.4624 -0.631 -179.1257 0.786 0.4506 -179.6377 0.3009 -179.6853 -179.6172 0.3966 0.0084 179.9263 -179.9021 0.0157 0.1074 -179.9606 -179.9055 0.0265 179.7079 -0.2215 -0.2126 179.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6026 LenP2D= 20455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.21D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00204 0.00516 0.00839 0.01070 0.01292 0.01450 0.01686 0.01871 0.02015 0.02091 0.02326 0.02836 0.03485 0.03933 0.04416 0.05439 0.06300 0.07404 0.07894 0.09142 0.10811 0.12700 0.14208 0.15843 0.15983 0.16293 0.16503 0.16992 0.20549 0.22365 0.23701 0.24320 0.24468 0.24796 0.24898 0.25005 0.27335 0.29338 0.30375 0.30660 0.32053 0.33079 0.33750 0.34009 0.34114 0.34339 0.34371 0.34873 0.35104 0.35297 0.35633 0.37816 0.39686 0.45425 0.45537 0.46233 0.52381 0.56494 0.64149 0.73543 0.87836 0.89193 0.91085 0.92752 0.94129 RFO step: Lambda=-6.75658637D-07. 1 2 3 0.00216233 0.00000244 0.00000000 0.00000158 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.39214 2.37696 2.38757 2.44644 2.42510 2.59001 2.78466 2.78116 2.68736 2.89699 2.10028 2.08756 2.85364 2.66319 2.74582 2.82014 2.60754 2.07020 2.94679 2.79446 2.07048 2.08473 2.08393 2.07886 2.12766 2.03480 2.11988 1.99039 2.03247 1.95786 1.85447 1.92043 1.89598 1.93786 1.89417 2.14906 2.02755 2.10427 2.14300 2.05795 2.04972 2.11083 2.04531 2.12654 2.12813 2.05138 2.10345 2.15671 2.10217 2.02413 2.12646 2.12033 2.03619 2.10384 2.12652 2.05280 1.92226 1.91987 1.88063 1.90103 1.92293 1.91716 -0.00509 -3.10316 -2.01155 0.05785 2.10509 1.08441 -3.12937 -1.08214 -2.21593 1.97169 -0.11793 0.96898 -1.12659 3.06698 0.17311 -3.00223 0.44484 -2.97391 -1.59989 1.26454 2.60166 -0.81709 -2.03040 1.37456 1.03855 -1.83968 -0.02861 -3.13487 -3.09448 0.08245 -3.11319 0.00595 -0.04224 3.07690 -0.08271 3.07882 3.02481 -0.09685 0.02210 3.14141 -3.09638 0.02293 0.08772 -3.04867 -3.07314 0.07366 3.10723 -0.03964 -0.01310 3.12322 -0.00005 -0.00004 0.00004 -0.00014 0.00002 0.00009 -0.00007 0.00001 0.00017 -0.00010 0.00011 0.00004 0.00007 -0.00005 0.00008 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00021 0.00005 -0.00026 -0.00009 0.00016 -0.00003 -0.00007 0.00003 0.00006 0.00001 -0.00001 0.00010 -0.00009 -0.00001 -0.00006 0.00018 -0.00012 0.00004 -0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00021 -0.00004 0.00001 -0.00019 0.00026 0.00008 0.00034 0.00011 0.00041 0.00017 0.00014 -0.00007 -0.00006 -0.00026 0.00029 0.00012 -0.00011 -0.00002 -0.00022 -0.00002 0.00000 0.00005 -0.00008 -0.00003 -0.00005 0.00022 -0.00015 0.00032 -0.00010 0.00018 -0.00026 -0.00010 0.00042 0.00011 -0.00038 0.00041 -0.00039 0.00002 0.00034 0.00064 -0.00083 0.00015 -0.00009 -0.00008 -0.00001 -0.00001 0.00002 -0.00001 -0.00007 0.00008 -0.00003 -0.00001 0.00004 -0.00004 0.00003 0.00002 0.00030 -0.00020 0.00015 0.00023 -0.00024 -0.00024 0.00040 0.00006 -0.00080 -0.00036 -0.00100 -0.00045 0.00000 -0.00064 0.00045 0.00011 0.00042 0.00012 -0.00022 0.00009 0.00139 0.00079 -0.00163 -0.00095 -0.00168 -0.00100 -0.00154 -0.00086 -0.00046 -0.00107 0.00022 -0.00039 -0.00013 0.00049 -0.00082 -0.00020 -0.00032 -0.00038 0.00036 0.00030 0.00012 0.00042 -0.00048 -0.00018 -0.00012 -0.00022 -0.00005 -0.00015 0.00034 0.00069 0.00006 0.00040 0.00008 -0.00027 0.00018 -0.00017 -0.00017 -0.00002 0.00004 -0.00025 -0.00006 0.00001 -0.00019 -0.00009 0.00025 -0.00007 0.00018 0.00009 0.00017 -0.00008 0.00013 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00011 0.00009 0.00007 0.00061 0.00011 -0.00074 -0.00032 0.00020 0.00007 -0.00025 -0.00011 -0.00016 0.00025 0.00017 0.00044 -0.00029 -0.00010 -0.00036 0.00081 -0.00054 0.00011 -0.00015 0.00004 0.00009 -0.00027 0.00017 -0.00005 0.00008 -0.00002 -0.00007 0.00002 0.00006 -0.00003 0.00001 0.00002 -0.00025 -0.00001 0.00010 0.00010 0.00009 -0.00003 -0.00018 0.00024 0.00058 0.00027 0.00028 0.00016 -0.00015 -0.00014 0.00105 0.00109 0.00108 0.00144 0.00148 0.00146 0.00038 0.00017 0.00067 0.00038 0.00103 0.00074 0.00076 0.00047 -0.00186 -0.00140 -0.00114 -0.00069 0.00086 0.00108 0.00012 0.00034 -0.00023 -0.00046 0.00049 0.00026 -0.00024 -0.00064 -0.00045 -0.00085 -0.00072 -0.00058 -0.00048 -0.00034 0.00053 0.00021 0.00092 0.00060 -0.00017 0.00016 -0.00030 0.00002 -0.00038 -0.00005 0.00005 -0.00044 0.00020 0.00009 0.00015 0.00002 0.00066 0.00009 0.00032 0.00002 0.00011 -0.00034 0.00042 0.00011 -0.00014 0.00000 -0.00022 0.00001 -0.00001 -0.00006 0.00001 0.00004 0.00056 0.00033 -0.00089 0.00000 0.00010 0.00025 -0.00051 -0.00021 0.00026 0.00036 -0.00021 0.00085 -0.00068 -0.00008 -0.00003 0.00145 -0.00138 0.00026 -0.00025 -0.00004 0.00008 -0.00028 0.00019 -0.00006 0.00001 0.00005 -0.00010 0.00000 0.00010 -0.00007 0.00004 0.00003 0.00005 -0.00021 0.00025 0.00032 -0.00016 -0.00027 0.00021 0.00030 -0.00023 -0.00008 -0.00072 -0.00029 -0.00014 -0.00078 0.00151 0.00120 0.00150 0.00156 0.00125 0.00155 0.00177 0.00096 -0.00096 -0.00057 -0.00065 -0.00026 -0.00078 -0.00039 -0.00232 -0.00247 -0.00092 -0.00108 0.00073 0.00157 -0.00071 0.00014 -0.00055 -0.00084 0.00085 0.00056 -0.00012 -0.00022 -0.00092 -0.00103 -0.00084 -0.00079 -0.00054 -0.00049 0.00088 0.00090 0.00098 0.00100 -0.00008 -0.00011 -0.00013 -0.00015 2.39175 2.37690 2.38762 2.44600 2.42530 2.59010 2.78481 2.78118 2.68802 2.89709 2.10060 2.08758 2.85375 2.66284 2.74624 2.82026 2.60740 2.07019 2.94657 2.79446 2.07047 2.08467 2.08394 2.07890 2.12822 2.03514 2.11898 1.99038 2.03256 1.95812 1.85396 1.92022 1.89624 1.93822 1.89397 2.14990 2.02687 2.10419 2.14298 2.05939 2.04835 2.11109 2.04506 2.12650 2.12821 2.05111 2.10364 2.15665 2.10218 2.02418 2.12635 2.12034 2.03630 2.10377 2.12656 2.05284 1.92232 1.91966 1.88088 1.90135 1.92277 1.91689 -0.00488 -3.10286 -2.01178 0.05777 2.10437 1.08412 -3.12951 -1.08292 -2.21442 1.97290 -0.11643 0.97053 -1.12533 3.06853 0.17488 -3.00127 0.44388 -2.97449 -1.60054 1.26428 2.60088 -0.81748 -2.03271 1.37208 1.03763 -1.84076 -0.02789 -3.13329 -3.09519 0.08259 -3.11374 0.00511 -0.04139 3.07746 -0.08282 3.07860 3.02389 -0.09788 0.02126 3.14061 -3.09692 0.02244 0.08859 -3.04777 -3.07216 0.07466 3.10714 -0.03975 -0.01323 3.12306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000056 0.008698 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.357745e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 6 6 7 9 9 9 10 10 10 12 13 13 14 15 15 17 17 17 11 14 16 7 8 8 9 17 12 11 18 19 11 12 13 14 15 20 16 16 21 22 23 24 1.2659 1.2578 1.2634 1.2946 1.2833 1.3706 1.4736 1.4717 1.4221 1.533 1.1114 1.1047 1.5101 1.4093 1.453 1.4924 1.3799 1.0955 1.5594 1.4788 1.0957 1.1032 1.1028 1.1001 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 8 8 9 4 5 6 6 6 11 11 18 11 11 12 1 1 9 7 7 10 10 10 15 2 2 12 13 13 16 3 3 14 6 6 6 22 22 23 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 17 17 12 6 11 18 19 18 19 19 12 13 13 9 10 10 10 14 14 15 20 20 12 16 16 16 21 21 14 15 15 22 23 24 23 24 24 121.9059 116.5857 121.46 114.0407 116.4517 112.1773 106.2535 110.0327 108.6314 111.0311 108.528 123.1319 116.1703 120.5658 122.7851 117.9118 117.4405 120.9416 117.1874 121.8417 121.9329 117.5357 120.5188 123.5703 120.4457 115.9741 121.8369 121.4862 116.6654 120.5414 121.8409 117.6171 110.1376 110.0005 107.7522 108.9209 110.1757 109.8453 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 9 17 8 8 8 17 17 17 8 8 8 9 9 9 4 4 6 6 18 18 19 19 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 20 20 2 2 12 12 13 13 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 9 9 9 9 9 9 17 17 17 17 17 17 12 12 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 5 11 18 19 11 18 19 22 23 24 22 23 24 10 14 1 10 1 10 1 10 1 9 1 9 7 14 7 14 15 20 15 20 2 16 2 16 16 21 16 21 3 15 3 15 3 14 3 -0.2916 -177.7979 -115.2534 3.3148 120.6125 62.1322 -179.2996 -62.0019 -126.9635 112.9695 -6.7569 55.5183 -64.5487 175.7249 9.9186 -172.0151 25.4877 -170.3925 -91.667 72.4527 149.0644 -46.8159 -116.3331 78.7562 59.5047 -105.406 -1.6394 -179.6146 -177.3008 4.7241 -178.3724 0.3412 -2.4202 176.2934 -4.7387 176.4033 173.309 -5.5491 1.2663 179.9894 -177.4095 1.3135 5.0259 -174.6759 -176.0777 4.2204 178.031 -2.2713 -0.7505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1133999999999 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13257 0.85905 0.98826 0.85284 1.32443 0.93023 1.10729 0.38285 0.31619 0.19600 1.13255 0.85905 0.98739 0.85139 1.20481 1.22732 0.93254 0.28229 0.29715 0.30949 1.13254 0.85907 0.98655 0.84855 1.10084 1.34696 0.91887 0.19607 0.40884 0.30616 1.13273 0.85877 1.00020 0.91260 0.87638 1.34808 1.06763 0.30162 0.41902 0.22575 1.13271 0.85887 0.99562 0.91223 1.16702 1.02368 1.11481 0.39849 0.23622 0.32449 1.15938 0.83064 0.86092 0.66921 0.90589 0.94596 1.19200 0.03561 0.04035 0.36071 1.16000 0.82989 0.93159 0.79467 0.75271 1.02142 1.05275 0.16164 0.09936 0.11579 1.16025 0.82974 0.95158 0.84244 0.92884 0.85717 0.97868 0.15529 0.05884 0.18475 1.17425 0.81406 0.73905 0.65414 0.79544 0.96216 0.92674 0.08162 0.22739 0.14603 1.17426 0.81378 0.75610 0.40996 0.92258 0.92089 0.79857 -0.11018 -0.15972 0.22084 1.17453 0.81371 0.79125 0.37149 0.93265 0.68036 0.88912 0.08488 0.18686 0.01620 1.17417 0.81360 0.77051 0.33625 0.93076 0.89537 0.84663 0.03215 -0.01758 0.21107 1.17437 0.81391 0.75997 0.52115 0.96004 0.91550 0.75112 0.07478 0.04443 0.22204 1.17452 0.81361 0.79803 0.34780 0.87904 0.91310 0.72929 0.11230 0.10553 0.16719 1.17436 0.81397 0.75751 0.54029 0.92200 0.94602 0.76717 0.03315 0.16496 0.20979 1.17449 0.81377 0.79676 0.33712 0.87909 0.93394 0.71784 0.04980 0.07591 0.15678 1.17423 0.81428 0.73826 0.68830 0.97465 0.77752 0.95451 0.24319 0.07948 0.19225 0.51176 0.22280 0.50265 0.19744 0.51750 0.23759 0.51232 0.20561 0.51321 0.25478 0.51185 0.25062 0.51096 0.21670 -1.7729 -6.4019 -2.2117 7.0013 -130.8352 -94.1943 -101.1167 6.0627 7.2943 0.7123 -22.1198 14.5211 7.5987 6.0627 7.2943 0.7123 -16.4877 -32.1917 -5.5265 -10.5034 -44.4297 16.4520 18.4854 5.5841 3.4867 -1.8788 -5261.2387 -1089.7583 -323.8705 198.5460 5.5848 -36.2831 -1.2829 -8.0439 -3.0572 -906.1134 -784.8045 -243.1159 -10.7746 0.4843 -7.5168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:17,13,15,9,10,16,11,12,14,7,8,6,3,1,2,4,5/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1,15.1,16.1,17.1/rA:24O1O1O1O1O1NN2N2CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;s5s6;s6;;s1s9s10;s7s10;s10;s2s12;s13;s3s14s15;s6;s9;s9;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.851552 0.000000 6.324904 2.840377 0.000000 3.198457 4.130621 6.003597 0.000000 4.015117 8.247689 8.724273 5.454222 0.000000 2.841108 6.940799 7.999039 3.460196 2.256613 0.000000 3.857229 2.847515 4.931082 1.294602 6.200435 4.451930 0.000000 3.666784 8.143107 8.954978 4.826510 1.283308 1.370574 5.776248 0.000000 2.460529 5.664932 6.598822 2.831128 2.722956 1.473577 3.477929 2.486920 0.000000 2.381680 3.690136 4.191914 2.682208 4.941343 3.875741 2.463611 4.904184 2.600792 0.000000 1.265864 4.989842 5.696052 2.459866 3.778489 2.495402 2.966397 3.533846 1.533023 1.510080 0.000000 3.474040 2.425947 3.748070 2.279992 6.004118 4.643417 1.422090 5.835864 3.396877 1.409297 2.567649 0.000000 2.999682 4.193242 3.646412 4.128596 5.347473 4.822891 3.793750 5.594768 3.557949 1.453027 2.515369 2.485977 0.000000 4.772116 1.257831 2.455664 3.632157 7.254824 6.079524 2.487729 7.219728 4.753319 2.536217 3.942719 1.492354 2.937412 0.000000 4.309634 3.745594 2.398827 4.982958 6.612920 6.130057 4.322080 6.924175 4.791209 2.477141 3.807499 2.900280 1.379851 2.599282 0.000000 5.099600 2.449812 1.263448 4.860905 7.535172 6.744809 3.884071 7.715612 5.358751 2.928666 4.433866 2.587890 2.498687 1.559373 1.478762 0.000000 3.255963 7.210592 8.617909 3.223418 3.583132 1.471724 4.451357 2.418657 2.569261 4.504422 3.143181 5.001974 5.653929 6.488766 6.927302 7.367565 0.000000 2.988331 6.088668 6.639728 3.843669 2.188909 2.079295 4.287603 2.511717 1.111421 2.954852 2.161965 3.928876 3.502768 5.105639 4.696212 5.447458 3.451059 0.000000 3.303938 5.160590 6.466531 2.457761 3.487550 2.122977 2.957789 3.209120 1.104692 2.803641 2.187699 3.146369 3.942882 4.436326 4.990661 5.273418 2.880061 1.798861 0.000000 2.819896 5.287992 4.546561 4.744192 4.872024 4.704279 4.646975 5.245079 3.616544 2.187049 2.653408 3.454055 1.095500 4.031812 2.153923 3.495071 5.658333 3.367747 4.258436 0.000000 5.041415 4.631827 2.638731 6.052296 7.154053 6.936089 5.417443 7.596722 5.633895 3.478483 4.679411 3.995788 2.164181 3.581491 1.095651 2.200322 7.817390 5.390535 5.920796 2.508530 0.000000 3.895948 6.825591 8.548613 2.818890 4.267371 2.121542 4.020764 3.190217 2.836569 4.636909 3.504562 4.833218 5.936165 6.270992 7.104176 7.334089 1.103193 3.806446 2.707868 6.126414 8.072182 0.000000 2.684166 6.974078 8.302642 2.988835 4.183333 2.119500 4.240373 3.103258 2.896211 4.230495 2.893220 4.738234 5.356893 6.218694 6.617442 7.061957 1.102770 3.845747 3.334383 5.366314 7.500390 1.795025 0.000000 4.070986 8.307681 9.687856 4.295661 3.711346 2.088886 5.537120 2.430727 3.455579 5.542104 4.122322 6.097675 6.615226 7.585150 7.924223 8.432468 1.100087 4.166299 3.814585 6.508748 8.771138 1.806758 1.802768 0.000000 1.0070691 0.2573340 0.2234468 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6018 LenP2D= 20401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.22D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -885.770691128901 -885.719850215884 0.050840913016 -884.051583542435 1.668266673449 -884.457381642568 -0.405798100133 -884.967559580042 -0.510177937474 -884.631680932874 0.335878647168 -886.112323284777 -1.480642351903 -886.082999514174 0.029323770603 -884.563767611710 1.519231902464 -884.563753955687 0.000013656023 -883.075427907527 1.488326048160 -882.183498012402 0.891929895125 -871.275113224849 10.908384787553 -881.667899777199 -10.392786552350 -885.729262090053 -4.061362312854 -882.745456888028 2.983805202025 -885.840916084998 -3.095459196970 -885.902857993830 -0.061941908832 -886.131800227258 -0.228942233428 -886.089746334416 0.042053892842 -886.122645134727 -0.032898800311 -886.135475908568 -0.012830773841 -886.136554762466 -0.001078853899 -886.136672484615 -0.000117722149 -886.136694830044 -0.000022345429 -886.136697673381 -0.000002843337 -886.136698617429 -0.000000944049 -886.136698715737 -0.000000098307 -886.136698725527 -0.000000009790 -886.136698730019 -0.000000004492 -886.136698731437 -0.000000001418 -886.136698732110 -0.000000000673 -886.136698732153 -0.000000000044 -886.136698732128 0.000000000025 -886.136698732156 -0.000000000028 -886.136698732 35 8.842325770818e+02 -4.395665094820e+03 1.464412007506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.97496250e-01 -2.51868287e+00 -8.70154424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016515948 -0.000844406 0.034778421 0.027379865 0.042707628 -0.005608165 0.058574627 -0.011001193 -0.011504005 -0.023984958 0.049551389 -0.053170338 -0.014371287 0.063697419 0.009154247 0.069874928 -0.064985366 0.003325515 -0.008432268 0.042732990 0.048018406 -0.078485765 -0.003078636 -0.027587439 0.009772771 0.013591347 0.020259630 -0.003995325 -0.015288076 -0.001732184 0.008453508 0.002064243 -0.019160149 0.042357674 -0.065529155 0.001872778 -0.029786129 -0.000937105 0.007207713 -0.016100361 -0.005897622 0.007247813 0.028821822 -0.000576204 -0.005057506 -0.044052242 -0.027554846 0.006356301 -0.007265431 -0.013777936 -0.001584596 0.001542193 -0.004407363 -0.006522161 -0.003864153 0.006506212 -0.002136508 -0.006697158 -0.004103053 0.001170110 0.004400591 -0.006152098 -0.001497351 0.004667901 0.001977451 0.003711758 0.000660679 -0.001075006 -0.008412855 -0.002955532 0.002379386 0.000870567 0.078485765 0.026669337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.250556899114 -886.250574155785 -0.000017256672 -886.241960864234 0.008613291551 -886.249079429779 -0.007118565545 -886.249582336137 -0.000502906358 -886.250455784394 -0.000873448257 -886.250597386378 -0.000141601984 -886.250660071528 -0.000062685150 -886.250660605875 -0.000000534347 -886.250780022963 -0.000119417088 -886.250775740623 0.000004282340 -886.250779802878 -0.000004062255 -886.250779497762 0.000000305116 -886.250779926062 -0.000000428299 -886.250780179455 -0.000000253393 -886.250780187375 -0.000000007920 -886.250780190636 -0.000000003261 -886.250780190738 -0.000000000101 -886.250780190730 0.000000000008 -886.250780190709 0.000000000021 -886.250780191 20 8.825280260652e+02 -4.371759884258e+03 1.453868883255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.855386 -18.818403 -18.812617 -18.808852 -18.807888 -14.147710 -14.140556 -14.111604 -10.050012 -10.039665 -10.037803 -10.014388 -10.004599 -9.993622 -9.989908 -9.983672 -9.958364 -1.082199 -1.081289 -1.012582 -1.004044 -0.989055 -0.919127 -0.848087 -0.783896 -0.757037 -0.720110 -0.702381 -0.680505 -0.623191 -0.587148 -0.568578 -0.535005 -0.513547 -0.504849 -0.493054 -0.485799 -0.478137 -0.462848 -0.451427 -0.436228 -0.425395 -0.419434 -0.415210 -0.409146 -0.403797 -0.402839 -0.395022 -0.388374 -0.371188 -0.368379 -0.358960 -0.357702 -0.351523 -0.286354 -0.274483 -0.269974 -0.254874 -0.243205 -0.226865 -0.224280 -0.217355 -0.176994 -0.123454 -0.113985 -0.085544 -0.068646 0.032436 0.046628 0.054067 0.060747 0.066316 0.072896 0.095644 0.103412 0.106371 0.115367 0.122306 0.137151 0.140991 0.148062 0.154548 0.163487 0.168429 0.184977 0.191678 0.202321 0.212210 0.218721 0.234076 0.240854 0.255281 0.259133 0.278501 0.281428 0.284118 0.304299 0.319740 0.322742 0.332519 0.340106 0.348220 0.356042 0.362752 0.368233 0.377099 0.393878 0.404881 0.413588 0.419895 0.426707 0.439706 0.450118 0.458736 0.466637 0.479995 0.486795 0.491344 0.498000 0.525856 0.541549 0.552788 0.565699 0.595974 0.612782 0.620075 0.625004 0.654792 0.666590 0.673394 0.693931 0.703285 0.717343 0.734812 0.740637 0.756647 0.788982 0.803471 0.808493 0.824229 0.858380 0.867278 0.896537 0.903961 0.918989 0.927696 0.949167 0.981338 0.997077 1.028214 1.048467 1.071830 1.081737 1.085572 1.116221 1.141710 1.145650 1.198041 1.248348 1.327566 1.359087 1.380343 1.561757 1.610829 1.639112 1.669042 1.700970 22.215815 22.457663 22.488402 22.501469 22.513777 22.551648 22.564604 22.623115 22.678737 31.257068 31.397320 31.406575 41.415499 41.435216 41.486264 41.504398 41.511499 29.116730 29.117186 29.116689 29.116460 29.116580 22.049141 22.046416 22.045822 15.955705 15.954342 15.954964 15.952993 15.951009 15.954278 15.955459 15.953788 15.956800 2.533548 2.468190 2.568112 2.604218 2.764822 2.259418 1.718771 1.976488 1.752221 1.843530 1.754883 1.922475 1.753579 1.741025 1.949907 1.732039 1.372220 1.390526 1.950682 1.463299 2.139238 1.572695 1.464455 1.695238 1.652465 1.758615 1.800005 2.071984 1.933638 2.118474 1.481369 1.308773 2.008176 1.921988 1.704445 1.996483 1.741531 1.769733 2.445912 2.231400 2.245435 2.393880 2.446132 2.527635 2.054491 2.262631 2.496538 2.246620 1.840548 2.022844 2.159704 1.789605 1.736896 1.843665 1.688615 1.791354 2.429906 1.552273 1.654215 1.553785 1.482913 1.613117 1.382969 2.280150 1.583159 2.433074 1.925336 1.803081 1.581379 1.825107 1.545365 1.520389 1.746881 1.730240 1.643547 2.036320 1.708097 2.203552 1.965684 1.960032 2.198254 2.223396 2.463337 2.425449 1.949398 1.849656 1.833434 2.159914 2.096925 1.935785 2.172329 2.249669 2.612757 2.169809 2.392050 2.425890 2.427254 2.197827 2.374471 2.449868 2.645402 2.184175 2.276895 2.030344 2.092725 2.332837 2.342616 2.223328 2.196617 2.184157 2.541030 2.323282 2.543366 2.563336 2.370333 2.277934 2.506348 2.616496 2.505297 2.605428 2.534890 2.722046 2.351156 2.754187 2.706018 2.720523 2.773199 2.771133 2.699278 2.748058 2.831375 2.901848 2.909944 2.813438 2.838708 2.973292 2.724070 2.816355 2.765462 2.909230 3.410356 2.839926 3.211587 3.888514 3.713753 4.803667 4.999112 5.073359 5.161807 5.201528 57.420931 57.415002 57.397856 57.391811 57.407467 57.395487 57.383926 57.403066 57.385313 80.094829 80.066246 80.055556 105.848110 105.848319 105.843863 105.841602 105.841577 8.825280260652D+02 PT11568.600S 2017-07-30T21:45:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N N C C C C C C C C C H H H H H H H -0.089705 -0.083991 -0.104462 -0.142793 -0.164139 -0.000666 0.080191 0.052433 -0.520864 0.252919 0.058934 0.007064 -0.237309 -0.040411 -0.329225 0.064487 -0.636678 0.265433 0.299909 0.244911 0.282069 0.232010 0.237537 0.272345 0.00000 -14.14771 -14.14056 -14.11160 -10.05001 -10.03966 -10.03780 -10.01439 -10.00460 -9.99362 -9.98991 -9.98367 -9.95836 -1.08220 -1.08129 -1.01258 -1.00404 -0.98905 -0.91913 -0.84809 -0.78390 -0.75704 -0.72011 -0.70238 -0.68051 -0.62319 -0.58715 -0.56858 -0.53500 -0.51355 -0.50485 -0.49305 -0.48580 -0.47814 -0.46285 -0.45143 -0.43623 -0.42539 -0.41943 -0.41521 -0.40915 -0.40380 -0.40284 -0.39502 -0.38837 -0.37119 -0.36838 -0.35896 -0.35770 -0.35152 -0.28635 -0.27448 -0.26997 -0.25487 -0.24320 -0.22687 -0.22428 -0.21735 -0.17699 -0.12345 -0.11398 -0.08554 -0.06865 0.03244 0.04663 0.05407 0.06075 0.06632 0.07290 0.09564 0.10341 0.10637 0.11537 0.12231 0.13715 0.14099 0.14806 0.15455 0.16349 0.16843 0.18498 0.19168 0.20232 0.21221 0.21872 0.23408 0.24085 0.25528 0.25913 0.27850 0.28143 0.28412 0.30430 0.31974 0.32274 0.33252 0.34011 0.34822 0.35604 0.36275 0.36823 0.37710 0.39388 0.40488 0.41359 0.41989 0.42671 0.43971 0.45012 0.45874 0.46664 0.47999 0.48680 0.49134 0.49800 0.52586 0.54155 0.55279 0.56570 0.59597 0.61278 0.62008 0.62500 0.65479 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13259 0.85905 0.98220 0.87933 1.26727 1.04541 1.03612 0.40026 0.23375 0.33698 1.13262 0.85900 0.99034 0.86632 1.31130 1.04869 0.97570 0.37404 0.24886 0.29796 1.13262 0.85901 0.98935 0.86829 1.06602 1.19849 1.06830 0.20250 0.38691 0.36020 1.13276 0.85884 0.99348 0.94405 0.97814 1.24738 1.04962 0.20507 0.40830 0.38237 1.13275 0.85889 0.99293 0.92667 1.24258 1.06694 0.98113 0.40535 0.38732 0.24502 1.15942 0.83084 0.85337 0.65990 0.93763 1.10214 0.96772 0.10622 0.33203 0.07864 1.16031 0.82959 0.94942 0.81828 0.85208 1.04621 0.82500 -0.00705 0.22995 0.20697 1.16045 0.82966 0.96131 0.81451 1.06437 0.79371 0.84128 0.21661 0.21016 0.02737 1.17424 0.81418 0.73252 0.66126 0.76220 0.94504 0.96448 0.04831 0.20355 0.18092 1.17447 0.81370 0.76852 0.46292 0.93256 0.82555 0.79626 -0.09332 -0.05320 0.07801 1.17463 0.81373 0.78864 0.41097 0.89394 0.81772 0.74087 0.04339 0.05293 0.15194 1.17439 0.81369 0.76369 0.46991 0.90003 0.82958 0.85293 -0.03721 0.14220 0.16982 1.17443 0.81397 0.76085 0.55897 0.92987 0.87023 0.79618 0.01959 0.14455 0.18937 1.17457 0.81373 0.78697 0.39099 0.90284 0.82611 0.75436 0.13656 0.07846 0.13878 1.17448 0.81394 0.76640 0.56661 0.93824 0.85581 0.78472 0.04685 0.15126 0.17947 1.17460 0.81383 0.79221 0.39507 0.86242 0.84245 0.77413 0.04576 0.08905 0.12734 1.17423 0.81441 0.73959 0.69821 0.94012 0.96853 0.79131 0.17440 0.19818 0.08219 0.49420 0.21846 0.50516 0.21461 0.50821 0.21311 0.50582 0.21401 0.50776 0.24413 0.50627 0.21686 0.50606 0.24100 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 O O O O O N N N C C C C C C C C C H H H H H H H -0.172967 -0.104821 -0.131689 -0.200020 -0.239563 -0.027909 0.089245 0.080577 -0.486706 0.294522 0.111246 -0.079043 -0.258017 -0.003380 -0.277784 0.083143 -0.581162 0.287340 0.280226 0.278671 0.280170 0.248107 0.276872 0.252943 0.00000 -7.28828951e-01 -5.05487876e-01 -6.32440477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8525 -1.2848 -1.6075 2.7689 -116.9763 -102.9602 -104.6024 -18.3442 -16.7635 -4.7705 -8.7967 5.2194 3.5772 -18.3442 -16.7635 -4.7705 -95.3072 116.9057 44.7798 22.4688 35.1669 41.7908 39.5130 39.0119 -10.6142 13.6559 -4951.5179 -810.6098 -909.0644 -349.9910 -589.5373 -258.9155 -206.4411 -404.2934 -269.5961 -884.4447 -972.0097 -287.0109 -154.9332 -153.3664 -129.2026 0 -886.2507802 9.49E-9 8.521E-5 -6.5401033,3.8805292,2.6595741,-13.6384834,-12.463216,-3.5467453 C01 [X(C9H7N3O5)] -0.728829 -0.5054879 -0.6324405 @ -0.000082510 0.000066322 -0.000047692 -0.000019429 -0.000026560 -0.000028311 0.000035469 0.000011581 0.000012860 0.000144626 0.000006434 -0.000018695 -0.000048551 -0.000013178 -0.000049594 0.000022204 -0.000075215 -0.000200881 -0.000201122 0.000136308 0.000116434 -0.000003451 -0.000016813 -0.000024014 0.000098062 -0.000007184 0.000370382 0.000000621 0.000213819 0.000079234 -0.000066274 -0.000144995 0.000043766 0.000026008 -0.000206814 -0.000130756 0.000115237 -0.000036826 -0.000050975 0.000053646 0.000037090 0.000034643 -0.000022630 -0.000024806 -0.000012556 -0.000058007 0.000023735 0.000000173 0.000089485 0.000107354 0.000042407 -0.000044463 -0.000018727 -0.000119249 0.000003937 0.000043949 -0.000015671 -0.000029921 0.000018497 -0.000006179 -0.000001470 -0.000006896 0.000014629 -0.000008343 -0.000024051 -0.000020840 0.000003307 -0.000037017 -0.000000645 -0.000006434 -0.000026009 0.000011530 230.1133999999999 AuxInfo=1/0/N:17,13,15,9,10,16,11,12,14,7,8,6,3,1,2,4,5/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1,15.1,16.1,17.1/rA:24O1O1O1O1O1NN2N2CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;s5s6;s6;;s1s9s10;s7s10;s10;s2s12;s13;s3s14s15;s6;s9;s9;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000149278 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H7N3O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.1133999999999 0 1 AuxInfo=1/0/N:17,13,15,9,10,16,11,12,14,7,8,6,3,1,2,4,5/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1,15.1,16.1,17.1/rA:24O1O1O1O1O1NN2N2CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;s5s6;s6;;s1s9s10;s7s10;s10;s2s12;s13;s3s14s15;s6;s9;s9;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26604.inp" -scrdir="/scratch/" chk=000149278-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 000149278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000401 0.000091 0.034283 0.011071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.497681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.1122776911 184 436 184 61 61 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 24 24 24 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 0 230.1133999999999 AuxInfo=1/0/N:17,13,15,9,10,16,11,12,14,7,8,6,3,1,2,4,5/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1,15.1,16.1,17.1/rA:24O1O1O1O1O1NN2N2CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;s5s6;s6;;s1s9s10;s7s10;s10;s2s12;s13;s3s14s15;s6;s9;s9;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.851551 0.000000 6.324903 2.840377 0.000000 3.198456 4.130620 6.003596 0.000000 4.015117 8.247688 8.724272 5.454221 0.000000 2.841108 6.940799 7.999038 3.460196 2.256612 0.000000 3.857228 2.847514 4.931082 1.294601 6.200435 4.451930 0.000000 3.666785 8.143107 8.954978 4.826510 1.283307 1.370574 5.776249 0.000000 2.460528 5.664931 6.598822 2.831128 2.722955 1.473577 3.477929 2.486921 0.000000 2.381679 3.690135 4.191913 2.682207 4.941342 3.875740 2.463610 4.904184 2.600791 0.000000 1.265864 4.989841 5.696051 2.459865 3.778489 2.495403 2.966397 3.533847 1.533023 1.510080 0.000000 3.474039 2.425946 3.748069 2.279991 6.004118 4.643418 1.422090 5.835864 3.396877 1.409297 2.567649 0.000000 2.999682 4.193241 3.646411 4.128595 5.347473 4.822890 3.793749 5.594768 3.557948 1.453028 2.515369 2.485977 0.000000 4.772115 1.257831 2.455664 3.632157 7.254824 6.079524 2.487729 7.219729 4.753319 2.536217 3.942718 1.492354 2.937412 0.000000 4.309634 3.745594 2.398826 4.982958 6.612920 6.130057 4.322080 6.924176 4.791209 2.477141 3.807499 2.900280 1.379851 2.599282 0.000000 5.099600 2.449812 1.263448 4.860905 7.535171 6.744809 3.884071 7.715612 5.358751 2.928666 4.433865 2.587890 2.498686 1.559373 1.478762 0.000000 3.255963 7.210592 8.617908 3.223418 3.583132 1.471724 4.451358 2.418657 2.569262 4.504422 3.143181 5.001975 5.653930 6.488766 6.927302 7.367565 0.000000 2.988331 6.088667 6.639728 3.843669 2.188909 2.079294 4.287603 2.511717 1.111421 2.954852 2.161966 3.928877 3.502769 5.105640 4.696213 5.447458 3.451059 0.000000 3.303937 5.160589 6.466531 2.457760 3.487550 2.122976 2.957789 3.209120 1.104691 2.803640 2.187699 3.146370 3.942882 4.436326 4.990661 5.273418 2.880060 1.798860 0.000000 2.819895 5.287991 4.546560 4.744191 4.872024 4.704279 4.646975 5.245080 3.616543 2.187049 2.653407 3.454055 1.095501 4.031812 2.153923 3.495070 5.658333 3.367748 4.258436 0.000000 5.041415 4.631827 2.638731 6.052295 7.154052 6.936088 5.417443 7.596722 5.633894 3.478483 4.679410 3.995788 2.164181 3.581491 1.095650 2.200322 7.817390 5.390535 5.920796 2.508530 0.000000 3.895948 6.825591 8.548612 2.818890 4.267370 2.121541 4.020764 3.190217 2.836569 4.636908 3.504562 4.833218 5.936165 6.270992 7.104176 7.334089 1.103193 3.806446 2.707867 6.126414 8.072181 0.000000 2.684166 6.974078 8.302642 2.988835 4.183333 2.119500 4.240373 3.103259 2.896211 4.230495 2.893220 4.738234 5.356893 6.218693 6.617442 7.061956 1.102770 3.845747 3.334382 5.366314 7.500389 1.795025 0.000000 4.070986 8.307681 9.687856 4.295661 3.711345 2.088886 5.537121 2.430727 3.455579 5.542103 4.122322 6.097675 6.615226 7.585150 7.924223 8.432468 1.100086 4.166299 3.814585 6.508747 8.771138 1.806758 1.802768 0.000000 C9H7N3O5 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 0 230.1133999999999 AuxInfo=1/0/N:17,13,15,9,10,16,11,12,14,7,8,6,3,1,2,4,5/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1,15.1,16.1,17.1/rA:24O1O1O1O1O1NN2N2CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;s5s6;s6;;s1s9s10;s7s10;s10;s2s12;s13;s3s14s15;s6;s9;s9;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0070693 0.2573340 0.2234469 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= 6786 NPrTT= 35889 LenC2= 6018 LenP2D= 20401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.22D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -885.867682684959 -885.708018597176 0.159664087783 -883.501357935494 2.206660661682 -884.159962557455 -0.658604621961 -884.773546001338 -0.613583443883 -886.154209585153 -1.380663583815 -886.005947456328 0.148262128825 -885.862994270343 0.142953185985 -885.863032453736 -0.000038183393 -885.830683210382 0.032349243354 -884.234867350389 1.595815859993 -884.585344682143 -0.350477331754 -884.395345645863 0.189999036280 -886.062788375926 -1.667442730064 -884.800272199906 1.262516176020 -885.470826627672 -0.670554427766 -886.209672722536 -0.738846094864 -886.193104021347 0.016568701189 -885.447242267602 0.745861753745 -886.204370059275 -0.757127791673 -886.039760107954 0.164609951321 -886.247549818691 -0.207789710736 -886.166382210929 0.081167607761 -886.229648193884 -0.063265982955 -886.248362008626 -0.018713814742 -886.250438543842 -0.002076535216 -886.250793307722 -0.000354763880 -886.250778654995 0.000014652727 -886.250805901646 -0.000027246651 -886.250807969081 -0.000002067436 -886.250808993505 -0.000001024424 -886.250809015054 -0.000000021548 -886.250809020452 -0.000000005399 -886.250809021217 -0.000000000764 -886.250809022310 -0.000000001093 -886.250809022249 0.000000000061 -886.250809022351 -0.000000000102 -886.250809022 37 8.825278521853e+02 -4.371759895320e+03 1.453868956421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021784. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.00D-14 1.33D-09 XBig12= 9.51D+04 2.25D+02. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.00D-14 1.33D-09 XBig12= 2.21D+04 1.94D+01. 72 vectors produced by pass 2 Test12= 1.00D-14 1.33D-09 XBig12= 1.49D+02 1.49D+00. 72 vectors produced by pass 3 Test12= 1.00D-14 1.33D-09 XBig12= 1.19D-01 2.72D-02. 67 vectors produced by pass 4 Test12= 1.00D-14 1.33D-09 XBig12= 2.60D-05 3.71D-04. 21 vectors produced by pass 5 Test12= 1.00D-14 1.33D-09 XBig12= 3.21D-09 8.64D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 1.33D-09 XBig12= 9.32D-13 1.82D-07. 1 vectors produced by pass 7 Test12= 1.00D-14 1.33D-09 XBig12= 7.48D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.27D-13 Solved reduced A of dimension 380 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.035 9.419 161.000 9.733 0.131 84.429 3709.300 863.2431010 .052 451.066 133.979 275.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1430.300S 2017-07-30T21:51:29.000+02:00 -18.85540 -18.81840 -18.81262 -18.80885 -18.80788 -14.14772 -14.14056 -14.11161 -10.05001 -10.03966 -10.03780 -10.01439 -10.00460 -9.99362 -9.98991 -9.98367 -9.95836 -1.08220 -1.08129 -1.01258 -1.00404 -0.98905 -0.91913 -0.84809 -0.78390 -0.75704 -0.72011 -0.70238 -0.68051 -0.62319 -0.58715 -0.56858 -0.53500 -0.51355 -0.50485 -0.49306 -0.48580 -0.47814 -0.46285 -0.45143 -0.43623 -0.42539 -0.41943 -0.41521 -0.40915 -0.40380 -0.40284 -0.39502 -0.38837 -0.37119 -0.36838 -0.35896 -0.35770 -0.35152 -0.28635 -0.27448 -0.26997 -0.25487 -0.24321 -0.22687 -0.22428 -0.21736 -0.17699 -0.12345 -0.11398 -0.08554 -0.06865 0.03244 0.04664 0.05408 0.06075 0.06630 0.07288 0.09565 0.10346 0.10638 0.11537 0.12231 0.13715 0.14100 0.14806 0.15459 0.16349 0.16844 0.18498 0.19168 0.20232 0.21220 0.21879 0.23408 0.24086 0.25525 0.25915 0.27848 0.28141 0.28411 0.30429 0.31973 0.32274 0.33253 0.34009 0.34822 0.35604 0.36276 0.36822 0.37708 0.39388 0.40487 0.41359 0.41988 0.42670 0.43973 0.45010 0.45873 0.46662 0.47999 0.48679 0.49134 0.49801 0.52584 0.54153 0.55276 0.56566 0.59596 0.61275 0.62006 0.62498 0.65478 0.66661 0.67339 0.69393 0.70328 0.71734 0.73480 0.74063 0.75664 0.78898 0.80347 0.80849 0.82423 0.85837 0.86726 0.89655 0.90400 0.91900 0.92769 0.94916 0.98132 0.99709 1.02823 1.04848 1.07182 1.08171 1.08558 1.11625 1.14172 1.14563 1.19804 1.24837 1.32755 1.35909 1.38034 1.56174 1.61083 1.63910 1.66903 1.70099 22.21581 22.45766 22.48840 22.50147 22.51378 22.55165 22.56460 22.62311 22.67874 31.25706 31.39731 31.40657 41.41549 41.43521 41.48626 41.50440 41.51150 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 O O O O O N N N C C C C C C C C C H H H H H H H -0.172967 -0.104830 -0.131699 -0.199984 -0.239556 -0.027974 0.089309 0.080583 -0.486744 0.294541 0.111307 -0.079201 -0.258024 -0.003315 -0.277791 0.083135 -0.581182 0.287345 0.280247 0.278685 0.280163 0.248118 0.276885 0.252949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N N C C C C C C C C C -0.172967 -0.104830 -0.131699 -0.199984 -0.239556 -0.027974 0.089309 0.080583 0.080848 0.294541 0.111307 -0.079201 0.020660 -0.003315 0.002372 0.083135 0.196770 0.00000 -8.86127955e-01 -6.33450003e-01 -1.72249663e-02 3.91034998e+02 9.41876249e+00 1.61000326e+02 9.73343693e+00 1.31464675e-01 8.44287928e+01 -7.3558 -0.0012 -0.0009 -0.0007 3.5259 5.6707 21.2573 34.8231 42.1401 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0369 34.8066 42.1210 49.6600 69.4907 128.2188 142.2662 159.6044 168.0369 199.8551 214.4708 241.8900 278.2051 302.3687 328.0527 333.2400 341.5915 374.5650 382.3145 394.8881 448.2560 511.6591 535.5958 552.7242 607.1743 627.6739 646.2202 754.5522 765.9488 773.6221 837.0270 851.9089 872.5726 898.2420 932.7690 970.5953 989.1767 1056.3362 1116.6497 1135.4791 1147.9903 1162.0843 1230.5349 1236.5563 1245.5244 1296.3803 1309.2121 1317.3052 1336.5935 1391.1621 1410.0208 1416.9989 1431.6046 1456.9263 1481.4143 1533.1155 1544.3597 1567.0599 1590.3140 2959.1549 3004.9674 3049.1783 3097.3947 3136.5183 3145.0703 3168.2701 7.7021 10.3631 9.0323 5.7452 6.3430 7.3513 1.5431 2.7861 4.3538 10.7389 8.7015 8.0003 4.1437 5.4720 12.5341 5.5561 4.3075 5.8028 3.6469 9.1761 7.7399 5.4147 5.8070 6.3329 5.9017 3.6746 6.0028 7.6702 7.3257 2.7035 6.0128 2.8780 7.0794 2.8976 3.8184 2.6295 1.3937 3.1293 1.3343 3.3565 1.5600 3.1548 2.8190 3.2683 2.9758 7.0007 1.7429 2.3342 3.5389 1.9939 7.0685 1.1731 1.1739 1.0470 1.0521 7.4725 10.8865 7.1482 10.1228 1.0619 1.0332 1.0952 1.1025 1.1016 1.0880 1.0987 0.0020 0.0074 0.0094 0.0083 0.0180 0.0712 0.0184 0.0418 0.0724 0.2527 0.2358 0.2758 0.1890 0.2948 0.7947 0.3635 0.2961 0.4797 0.3141 0.8431 0.9163 0.8352 0.9815 1.1399 1.2819 0.8530 1.4770 2.5730 2.5322 0.9533 2.4820 1.2306 3.1758 1.3774 1.9574 1.4595 0.8034 2.0573 0.9803 2.5497 1.2113 2.5102 2.5150 2.9444 2.7199 6.9319 1.7601 2.3865 3.7249 2.2736 8.2800 1.3877 1.4175 1.3094 1.3604 10.3483 15.2981 10.3423 15.0840 5.4788 5.4968 5.9995 6.2318 6.3852 6.3409 6.4978 6.8016 3.3422 1.7173 2.4984 8.5328 1.4333 0.8482 2.9836 0.5696 2.5872 2.9199 4.2476 2.0673 7.1493 2.3272 0.6297 17.2275 3.6717 1.8049 3.8659 2.1401 7.7883 9.2870 3.6790 5.3286 27.5597 11.4846 2.1356 12.4936 16.1226 10.2969 21.9580 5.1298 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