Gaussian 09 GINC-KIMIK2019 CBGUSER 000182483 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.20489999999984 0 1 AuxInfo=1/0/N:16,14,17,13,15,12,8,10,9,11,3,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s2s4;s1s11;s3s5;s12;s6s7;s14;s1s16;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12438.inp" -scrdir="/scratch/" chk=000182483.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 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 R25 R26 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 12 13 14 14 15 16 16 17 12 17 11 8 13 18 9 11 19 10 13 9 15 10 15 9 10 12 14 20 16 21 22 17 23 24 1.7322 1.7353 1.2049 1.4004 1.4096 1.0015 1.4203 1.4351 1.0213 1.4028 1.3487 1.3494 1.3876 1.3721 1.3461 1.4241 1.4567 1.472 1.368 1.0853 1.4425 1.0851 1.1045 1.3636 1.0832 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 12 8 8 13 9 9 11 10 9 10 3 3 9 4 4 6 5 5 7 2 2 4 1 1 11 3 3 5 12 12 16 6 6 7 14 14 17 1 1 16 1 3 3 3 4 4 4 5 6 7 8 8 8 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 13 18 18 11 19 19 13 15 15 9 10 10 6 8 8 7 8 8 4 12 12 11 14 14 5 20 20 16 21 21 7 22 22 17 23 23 16 24 24 92.9187 106.4462 125.3755 128.0283 123.846 115.9747 119.8489 106.0865 118.9281 115.2534 136.2182 105.8942 117.8857 120.1781 120.5893 119.2103 129.1771 108.9358 121.8845 122.0937 125.4389 112.3343 122.0697 110.554 127.2981 112.6339 122.5014 124.8638 112.8231 124.7202 122.4564 126.8145 115.1587 118.0224 113.3476 121.6713 124.9803 110.3442 121.3819 128.27 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 17 17 12 12 13 13 18 18 8 8 18 18 11 11 19 19 9 9 19 19 13 13 10 10 15 15 9 9 15 15 10 10 3 3 10 10 3 3 9 9 2 2 4 4 1 1 11 11 12 12 21 21 14 14 23 23 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 12 12 17 17 8 8 8 8 13 13 13 13 9 9 9 9 11 11 11 11 10 10 13 13 9 9 15 15 10 10 15 15 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 11 14 16 24 9 10 9 10 5 20 5 20 6 8 6 8 2 12 2 12 7 8 3 20 4 8 7 22 5 8 6 22 4 6 4 6 5 7 5 7 1 14 1 14 16 21 16 21 17 23 17 23 1 24 1 24 -178.0677 -1.0633 0.7482 -179.9174 -179.508 -0.0633 -3.6688 175.7759 -0.3217 -179.9847 -176.0144 4.3225 -34.3006 147.4301 139.0695 -39.1998 -20.5967 163.3849 166.2763 -9.7421 178.8203 -0.5935 0.5722 -179.7741 -179.6135 -1.3204 1.9832 -178.8011 -179.3747 -0.0278 -1.2438 179.5603 -2.1178 179.5963 178.4865 0.2006 0.4068 -179.058 179.9721 0.5073 138.5758 -37.8975 -45.5646 137.962 1.0974 -178.7224 177.9061 -1.9137 -0.5558 179.777 179.2687 -0.3985 -0.2568 -179.533 179.3975 0.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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= 7260 NPrTT= 37505 LenC2= 6322 LenP2D= 20866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.48D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00494 0.01229 0.01288 0.01426 0.01580 0.01619 0.01630 0.01653 0.01688 0.01711 0.01782 0.01895 0.01906 0.02025 0.02056 0.02164 0.02172 0.02202 0.02263 0.04008 0.04858 0.12730 0.15612 0.15966 0.15999 0.16006 0.16007 0.16047 0.19897 0.22092 0.22268 0.22825 0.23002 0.23534 0.24326 0.24978 0.25006 0.25035 0.25163 0.27039 0.28849 0.31561 0.33267 0.34050 0.35366 0.35397 0.35598 0.35945 0.36322 0.39299 0.40260 0.40526 0.41053 0.42474 0.43806 0.44128 0.45768 0.46170 0.47675 0.48190 0.49184 0.52983 0.53916 0.54139 0.57288 0.95211 RFO step: Lambda=-8.59322779D-06. 1 2 3 0.00296190 0.00000787 0.00000000 0.00000659 0.00000226 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.44050 3.38253 2.37891 2.64391 2.65258 1.92566 2.67774 2.68091 1.93445 2.66685 2.53134 2.56669 2.59676 2.57924 2.57309 2.67695 2.72220 2.80341 2.62838 2.05671 2.71699 2.06375 2.06606 2.62235 2.06382 2.05749 1.57438 1.85990 2.22296 2.19842 2.18569 2.04319 2.05414 1.82656 2.06666 1.98392 2.37835 1.83625 2.06855 2.08824 2.12268 2.07166 2.21702 1.92220 2.14355 2.15108 2.12334 2.00799 2.16680 1.92736 2.18894 1.97979 2.12749 2.17585 1.99013 2.11563 2.17741 2.23126 2.01666 2.03518 1.98121 2.15723 2.14474 1.95159 2.07516 2.25622 -3.14097 -0.01290 0.01200 3.13350 3.13937 -0.01169 -0.06577 3.06635 0.01029 3.14147 -3.06890 0.06228 -0.67199 2.50772 2.44994 -0.65353 -0.26949 2.91366 2.89187 -0.20816 3.10692 -0.00385 -0.00393 -3.13477 -3.10937 -0.00478 0.03523 -3.12125 -3.11287 -0.00570 -0.02903 3.12758 -0.07356 3.10580 3.07843 -0.02539 0.00992 -3.10240 -3.13912 0.03174 2.92982 -0.19623 -0.25261 2.90453 0.01093 -3.12664 3.13879 0.00123 -0.00192 -3.13930 3.13548 -0.00190 -0.00828 -3.12714 3.12913 0.01027 -0.00008 0.00020 0.00037 -0.00030 0.00010 0.00011 -0.00014 -0.00003 0.00004 -0.00010 -0.00016 -0.00025 0.00002 -0.00008 0.00010 0.00002 -0.00005 0.00008 0.00017 -0.00003 -0.00045 0.00004 -0.00003 0.00020 0.00003 0.00000 -0.00028 -0.00012 0.00006 0.00005 0.00011 0.00002 -0.00013 -0.00046 -0.00016 -0.00009 -0.00001 -0.00012 0.00014 -0.00002 -0.00002 0.00003 -0.00025 0.00037 -0.00011 0.00018 -0.00028 0.00009 0.00011 0.00023 -0.00035 0.00034 -0.00015 -0.00018 -0.00005 -0.00002 0.00007 0.00019 -0.00012 -0.00007 -0.00007 0.00010 -0.00002 0.00016 -0.00007 -0.00010 -0.00006 -0.00012 0.00014 0.00005 0.00019 0.00024 -0.00002 0.00003 -0.00051 -0.00006 -0.00031 0.00014 -0.00005 -0.00001 -0.00005 -0.00001 -0.00009 0.00008 -0.00009 0.00008 -0.00020 -0.00038 0.00055 0.00008 0.00002 -0.00002 0.00006 -0.00002 -0.00013 0.00007 -0.00009 0.00000 0.00003 0.00007 -0.00003 0.00001 0.00008 -0.00009 0.00012 -0.00005 0.00006 0.00012 -0.00009 -0.00003 0.00007 0.00006 0.00002 0.00000 0.00004 -0.00002 0.00005 -0.00001 -0.00013 -0.00003 -0.00007 0.00003 0.00234 0.00168 0.00101 0.00017 -0.00001 -0.00003 -0.00050 -0.00058 0.00006 0.00049 0.00010 0.00028 -0.00015 0.00015 0.00046 -0.00018 -0.00031 0.00018 -0.00033 0.00005 -0.00029 0.00007 0.00003 -0.00016 0.00007 -0.00002 -0.00079 0.00003 0.00040 -0.00062 0.00043 0.00085 -0.00125 -0.00025 -0.00020 -0.00030 -0.00006 -0.00002 0.00008 -0.00042 0.00037 0.00007 -0.00023 0.00012 0.00015 0.00038 -0.00096 0.00058 -0.00120 0.00000 0.00117 0.00008 -0.00008 0.00002 0.00028 -0.00055 0.00027 0.00018 0.00010 -0.00029 0.00032 0.00063 -0.00095 0.00011 -0.00054 0.00036 -0.00157 -0.00382 0.00393 0.00096 0.00283 0.00375 -0.00009 0.00083 -0.00788 -0.00076 -0.00507 0.00205 -0.00021 -0.00077 0.00196 0.00141 0.00056 0.00121 -0.00165 -0.00100 -0.00392 -0.00561 0.00829 0.00095 0.00004 0.00058 -0.00005 -0.00062 -0.00158 0.00030 -0.00039 0.00017 0.00090 0.00036 -0.00011 -0.00065 0.00107 -0.00053 0.00179 0.00019 -0.00654 -0.00394 -0.00716 -0.00456 0.00287 0.00175 0.00056 -0.00056 0.00011 -0.00176 0.00127 -0.00060 -0.00312 0.00025 -0.00127 0.00211 -0.00292 -0.00173 -0.00094 -0.00067 0.00021 0.00015 0.00035 0.00041 -0.00002 -0.00077 -0.00034 -0.00063 0.00012 -0.00033 -0.00037 0.00024 0.00038 -0.00041 0.00055 -0.00015 -0.00051 -0.00002 -0.00007 0.00036 -0.00005 0.00001 0.00027 -0.00053 -0.00040 0.00083 -0.00027 -0.00099 0.00121 -0.00108 -0.00020 0.00010 0.00004 -0.00027 0.00022 0.00044 -0.00048 -0.00004 -0.00036 0.00085 -0.00041 0.00005 0.00024 -0.00033 0.00212 0.00050 -0.00260 0.00106 -0.00041 -0.00061 -0.00045 0.00035 0.00010 0.00033 -0.00046 0.00011 -0.00060 -0.00041 0.00101 0.00032 0.00039 -0.00066 0.00019 0.00195 -0.00156 0.00036 0.00152 0.00183 -0.00023 0.00008 -0.00387 -0.00054 -0.00209 0.00124 -0.00190 0.00069 -0.00502 -0.00242 -0.00206 -0.00091 0.00110 0.00225 0.00009 -0.00279 0.00410 0.00065 0.00086 -0.00167 0.00205 0.00046 -0.00122 0.00201 -0.00214 -0.00053 -0.00055 0.00200 -0.00089 0.00167 0.00056 -0.00217 0.00080 -0.00193 0.01257 0.01052 0.01143 0.00938 -0.00190 -0.00109 -0.00007 0.00073 0.00075 0.00138 -0.00009 0.00055 0.00081 -0.00138 0.00018 -0.00202 -0.00059 -0.00005 0.00007 -0.00050 0.00020 0.00012 -0.00015 -0.00016 0.00005 -0.00028 -0.00024 -0.00035 -0.00003 -0.00018 0.00009 0.00006 0.00007 -0.00023 0.00022 -0.00009 -0.00081 0.00005 -0.00004 0.00020 0.00002 -0.00001 -0.00052 -0.00050 0.00000 0.00020 0.00016 -0.00014 -0.00004 -0.00133 -0.00040 -0.00021 -0.00002 -0.00028 0.00031 0.00002 -0.00011 0.00002 -0.00060 0.00097 -0.00026 0.00042 -0.00073 0.00024 0.00092 0.00050 -0.00143 0.00113 -0.00049 -0.00060 -0.00017 -0.00020 0.00037 0.00051 -0.00036 -0.00018 -0.00028 0.00023 0.00006 0.00042 -0.00015 -0.00030 -0.00138 -0.00187 0.00237 0.00133 0.00435 0.00558 -0.00032 0.00091 -0.01175 -0.00130 -0.00716 0.00330 -0.00211 -0.00007 -0.00305 -0.00102 -0.00150 0.00031 -0.00055 0.00126 -0.00383 -0.00839 0.01239 0.00160 0.00090 -0.00108 0.00200 -0.00016 -0.00280 0.00231 -0.00254 -0.00036 0.00035 0.00237 -0.00100 0.00102 0.00162 -0.00270 0.00259 -0.00174 0.00602 0.00657 0.00427 0.00482 0.00097 0.00066 0.00049 0.00018 0.00086 -0.00037 0.00118 -0.00005 -0.00231 -0.00113 -0.00108 0.00009 3.43992 3.38248 2.37897 2.64341 2.65278 1.92578 2.67759 2.68075 1.93449 2.66657 2.53110 2.56634 2.59672 2.57906 2.57318 2.67701 2.72226 2.80318 2.62860 2.05661 2.71618 2.06380 2.06602 2.62255 2.06384 2.05748 1.57386 1.85940 2.22296 2.19863 2.18586 2.04305 2.05410 1.82523 2.06626 1.98372 2.37834 1.83596 2.06886 2.08826 2.12257 2.07167 2.21642 1.92317 2.14329 2.15150 2.12261 2.00823 2.16772 1.92786 2.18751 1.98093 2.12701 2.17525 1.98997 2.11543 2.17778 2.23177 2.01630 2.03500 1.98093 2.15746 2.14480 1.95202 2.07501 2.25593 3.14083 -0.01477 0.01437 3.13482 -3.13946 -0.00611 -0.06609 3.06726 -0.00146 3.14018 -3.07606 0.06557 -0.67410 2.50765 2.44689 -0.65455 -0.27100 2.91397 2.89132 -0.20690 3.10309 -0.01225 0.00846 -3.13317 -3.10847 -0.00586 0.03723 -3.12141 -3.11567 -0.00339 -0.03157 3.12723 -0.07321 3.10816 3.07744 -0.02437 0.01154 -3.10510 -3.13654 0.03000 2.93584 -0.18966 -0.24833 2.90935 0.01190 -3.12598 3.13928 0.00141 -0.00106 -3.13967 3.13666 -0.00195 -0.01058 -3.12827 3.12805 0.01036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000549 0.000160 0.009467 0.002963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594286e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 12 13 14 14 15 16 16 17 12 17 11 8 13 18 9 11 19 10 13 9 15 10 15 9 10 12 14 20 16 21 22 17 23 24 1.8206 1.79 1.2589 1.3991 1.4037 1.019 1.417 1.4187 1.0237 1.4112 1.3395 1.3582 1.3741 1.3649 1.3616 1.4166 1.4405 1.4835 1.3909 1.0884 1.4378 1.0921 1.0933 1.3877 1.0921 1.0888 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 12 8 8 13 9 9 11 10 9 10 3 3 9 4 4 6 5 5 7 2 2 4 1 1 11 3 3 5 12 12 16 6 6 7 14 14 17 1 1 16 1 3 3 3 4 4 4 5 6 7 8 8 8 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 13 18 18 11 19 19 13 15 15 9 10 10 6 8 8 7 8 8 4 12 12 11 14 14 5 20 20 16 21 21 7 22 22 17 23 23 16 24 24 90.2053 106.5643 127.3664 125.9604 125.2311 117.0661 117.6938 104.6543 118.4108 113.6704 136.2697 105.2092 118.5192 119.6474 121.6204 118.6971 127.0258 110.1339 122.8161 123.2479 121.6585 115.0495 124.1486 110.4293 125.4171 113.4338 121.8963 124.667 114.0261 121.2169 124.7566 127.8417 115.546 116.6073 113.5148 123.6003 122.8845 111.8181 118.8978 129.2719 -DE/DX = -0.0003|-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 = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 17 17 12 12 13 13 18 18 8 8 18 18 11 11 19 19 9 9 19 19 13 13 10 10 15 15 9 9 15 15 10 10 3 3 10 10 3 3 9 9 2 2 4 4 1 1 11 11 12 12 21 21 14 14 23 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 12 12 17 17 8 8 8 8 13 13 13 13 9 9 9 9 11 11 11 11 10 10 13 13 9 9 15 15 10 10 15 15 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 11 14 16 24 9 10 9 10 5 20 5 20 6 8 6 8 2 12 2 12 7 8 3 20 4 8 7 22 5 8 6 22 4 6 4 6 5 7 5 7 1 14 1 14 16 21 16 21 17 23 17 23 1 24 1 180.0354 -0.7392 0.6875 179.536 -180.1272 -0.6698 -3.7682 175.6892 0.5898 179.9931 -175.8352 3.5681 -38.5022 143.6818 140.3714 -37.4447 -15.4408 166.9403 165.692 -11.9269 178.0136 -0.2208 -0.2251 -179.6091 -178.1537 -0.2737 2.0186 -178.8343 -178.3543 -0.3269 -1.6632 179.1974 -4.2147 177.9491 176.3813 -1.455 0.5683 -177.7544 -179.8586 1.8187 167.8662 -11.2431 -14.4733 166.4175 0.6261 -179.1431 179.8394 0.0702 -0.11 -179.8684 179.6497 -0.1086 -0.4743 -179.1721 179.2861 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20489999999984 AuxInfo=1/0/N:16,14,17,13,15,12,8,10,9,11,3,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s2s4;s1s11;s3s5;s12;s6s7;s14;s1s16;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.850942 0.000000 5.834611 5.044172 0.000000 3.132908 2.312677 3.168355 0.000000 7.648739 6.311142 2.295515 4.796784 0.000000 4.930907 2.959516 3.765528 2.401053 4.151056 0.000000 7.070225 5.166760 3.589998 4.269110 2.506428 2.444558 0.000000 5.407526 4.146514 1.400375 2.470631 2.327217 2.392601 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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 0.74103 1.22737 0.97746 1.00717 1.09085 0.84594 1.79527 1.80282 1.79969 0.21035 0.20968 0.20981 0.67211 0.76260 0.72749 0.39606 0.70139 0.51834 1.13247 0.85918 0.97901 0.83477 1.31876 1.07311 1.01198 0.40145 0.21567 0.30680 1.15916 0.83110 0.83259 0.72098 0.99687 1.00661 1.11476 0.13901 0.18247 0.40957 1.15918 0.83106 0.82361 0.74986 0.95849 0.99036 1.16184 0.13934 0.18779 0.47770 1.15986 0.83024 0.89627 0.75981 1.13868 0.88855 0.86832 0.28042 -0.03869 0.23741 1.15975 0.83029 0.88999 0.74172 1.05831 1.00422 0.86437 0.08962 0.09479 0.26263 1.15977 0.83030 0.89445 0.73155 1.13810 0.93199 0.85313 0.19369 -0.02345 0.23785 1.17425 0.81404 0.75262 0.35594 0.95143 0.81796 0.84575 0.00020 0.01552 0.19100 1.17434 0.81416 0.76972 0.24480 0.85245 0.89096 0.82315 -0.02047 0.06132 0.16478 1.17435 0.81412 0.77095 0.36685 0.86488 0.88027 0.82834 0.19905 -0.01307 0.18786 1.17446 0.81401 0.79192 0.19974 0.89097 0.84735 0.78186 0.07392 0.04545 0.12872 1.17426 0.81390 0.74691 0.62026 0.94311 0.86151 0.85300 0.04765 0.25735 -0.02379 1.17446 0.81418 0.78243 0.43783 0.78501 0.94324 0.82146 0.10493 0.14436 0.20101 1.17438 0.81411 0.75647 0.49940 0.88102 0.81325 0.92748 0.02119 0.18396 0.16923 1.17447 0.81425 0.78212 0.48755 0.83118 0.94053 0.78319 0.19903 0.15913 0.20286 1.17439 0.81421 0.76001 0.44197 0.92970 0.81218 0.88502 0.13833 0.16883 0.01366 1.17435 0.81417 0.76118 0.61752 0.85094 0.86176 0.93015 0.10287 0.27090 0.14101 0.49620 0.19144 0.49333 0.19881 0.51037 0.21880 0.51171 0.20611 0.50884 0.24110 0.51432 0.22812 0.50911 0.20991 5.8170 7.1839 0.8860 9.2861 -112.9910 -98.4431 -102.2795 -0.3042 -4.0634 3.9188 -8.4198 6.1281 2.2917 -0.3042 -4.0634 3.9188 192.7096 25.1171 53.5720 -64.5029 36.7109 29.2295 -14.8636 2.0980 20.3646 -21.5497 -6233.5192 -844.7013 -470.9143 79.8046 89.9960 -50.5099 33.2736 152.5773 -41.0272 -1115.9675 -1021.3005 -222.2735 -42.6810 3.9803 8.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20489999999984 AuxInfo=1/0/N:16,14,17,13,15,12,8,10,9,11,3,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s2s4;s1s11;s3s5;s12;s6s7;s14;s1s16;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.074341 0.000000 5.606337 5.060479 0.000000 3.133728 2.357051 3.180515 0.000000 7.570986 6.352624 2.293513 4.810240 0.000000 5.228549 3.013249 3.760696 2.399325 4.154910 0.000000 7.248645 5.228004 3.566778 4.274482 2.484802 2.457238 0.000000 5.355825 4.175574 1.399098 2.473743 2.337994 2.387317 2.463547 0.000000 4.476106 2.943150 2.613136 1.417001 3.657463 1.358234 2.858481 1.416582 0.000000 6.700170 5.161201 2.256116 3.770079 1.411236 2.757738 1.364875 1.440524 2.455690 0.000000 2.923654 1.258864 4.460222 1.418676 6.047789 3.007900 5.228539 3.730906 2.517912 4.932669 0.000000 1.820636 2.397055 5.404011 2.448592 7.233387 4.360386 6.592720 4.904087 3.792151 6.206020 1.483501 0.000000 6.970382 6.248905 1.403687 4.488336 1.339527 4.541082 3.507809 2.246685 3.656891 2.177707 5.768015 6.785170 0.000000 2.648971 2.958809 6.652428 3.757949 8.491432 5.482668 7.778509 6.174040 5.042892 7.454160 2.554771 1.390877 8.033320 0.000000 6.539410 4.233824 4.051439 3.648691 3.641229 1.374144 1.361623 2.692472 2.347150 2.282353 4.354404 5.729610 4.412428 6.841022 0.000000 2.641206 4.369185 7.561977 4.794321 9.530756 6.684321 8.962156 7.223301 6.161780 8.560092 3.795294 2.372788 8.964357 1.437767 8.057577 0.000000 1.789957 4.909280 7.222609 4.661064 9.252028 6.706508 8.869364 7.001211 6.053252 8.365212 4.022542 2.557736 8.611187 2.363249 8.063722 1.387689 0.000000 5.136696 5.081078 1.019016 3.158654 3.261620 4.342061 4.524746 2.174032 3.046447 3.251409 4.346238 5.066298 2.165328 6.259843 4.859923 7.053514 6.665690 0.000000 2.643737 3.234107 3.042833 1.023665 4.946236 3.226154 4.821505 2.726389 2.091846 4.109453 2.100092 2.570458 4.404255 3.929479 4.376880 4.710597 4.309872 2.790162 0.000000 7.607524 7.161082 2.183877 5.363795 2.153457 5.617062 4.530548 3.283845 4.671332 3.236013 6.631255 7.544304 1.088363 8.765040 5.492195 9.617353 9.206068 2.579635 5.152711 0.000000 3.700021 2.748915 7.052391 4.193984 8.763381 5.611156 7.904083 6.488007 5.324381 7.684064 2.830004 2.168338 8.389921 1.092089 6.913516 2.247245 3.397153 6.728182 4.573190 9.154242 0.000000 7.228264 4.680453 5.142772 4.490835 4.555070 2.092690 2.093520 3.785141 3.311486 3.273874 4.982174 6.334026 5.441051 7.343605 1.093312 8.581443 8.668126 5.949861 5.278856 6.508323 7.326323 0.000000 3.694752 5.167474 8.590035 5.836244 10.565446 7.657562 9.964527 8.260060 7.186421 9.589910 4.756207 3.399481 9.991665 2.235580 9.025559 1.092125 2.182688 8.058224 5.786300 10.628331 2.664764 9.501414 0.000000 2.504589 5.986614 7.955609 5.574797 10.018570 7.638110 9.742223 7.827271 6.951476 9.193570 5.059807 3.617823 9.320003 3.419957 8.976465 2.241408 1.088779 7.347785 5.102753 9.850199 4.414406 9.592048 2.670903 0.000000 1.0689089 0.2078081 0.1860399 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= 188 188 188 188 188 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 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= 7260 NPrTT= 37505 LenC2= 6304 LenP2D= 20762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1130.90867931612 -1130.59372056081 0.314958755314 -1131.11019242891 -0.516471868097 -1131.19025376483 -0.080061335927 -1131.25577484075 -0.065521075913 -1131.26077075976 -0.004995919016 -1131.26144528512 -0.000674525357 -1131.26163184134 -0.000186556224 -1131.26165516393 -0.000023322589 -1131.26165653872 -0.000001374784 -1131.26164052482 0.000016013891 -1131.26164052125 0.000000003575 -1131.26164068579 -0.000000164539 -1131.26164084181 -0.000000156026 -1131.26164086398 -0.000000022167 -1131.26164086551 -0.000000001533 -1131.26164086558 -0.000000000066 -1131.26164086559 -0.000000000010 -1131.26164086561 -0.000000000021 -1131.26164087 19 1.127499139947e+03 -5.045873152939e+03 1.591650285001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28857009e+00 2.82638036e+00 3.48572485e-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 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.021912685 0.017064575 -0.046551522 -0.006730019 -0.065258273 0.035178653 -0.014326687 -0.015986599 -0.006201325 -0.005819645 -0.005514984 -0.005822635 -0.005559672 0.006451954 0.002999596 -0.004957075 -0.008114662 -0.002254793 -0.013518402 0.007702038 0.003253178 -0.007538841 -0.007878632 -0.003011972 -0.001498760 0.009043414 0.003530103 0.020106253 0.004651438 0.000546952 -0.004767110 0.064292943 -0.028133921 -0.008176368 -0.010460008 0.013289343 0.002521971 -0.012754200 -0.005586483 0.022677450 -0.000476834 0.011220731 0.014029811 -0.001982746 -0.000716366 0.003071898 -0.010903755 0.025833660 0.012221101 0.007042065 -0.006044575 0.009854363 0.012073185 0.006072492 0.004752303 0.000774973 0.000408306 -0.000663696 0.001415481 0.000588709 -0.002648083 -0.002798205 0.003658570 0.000071519 0.007229693 0.002542900 0.006251584 0.001707482 0.000911181 0.002558789 0.002679657 -0.005710782 0.065258273 0.015817333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1131.27614872026 -1131.27649214440 -0.000343424133 -1131.27644888129 0.000043263109 -1131.27650101495 -0.000052133662 -1131.27650218256 -0.000001167607 -1131.27660064836 -0.000098465800 -1131.27660065565 -0.000000007292 -1131.27660073127 -0.000000075622 -1131.27660086422 -0.000000132946 -1131.27660087484 -0.000000010624 -1131.27660087523 -0.000000000393 -1131.27660087528 -0.000000000048 -1131.27660087530 -0.000000000022 -1131.27660087531 -0.000000000009 -1131.27660088 14 1.127003401541e+03 -5.026353075979e+03 1.582189025789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.50948 0.23534 0.50570 0.22174 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 S O N N N N N C C C C C C C C C C H H H H H H H 0.199198 -0.189882 -0.399038 -0.479277 -0.014396 0.017327 0.050543 0.096717 0.225681 -0.084770 0.268847 -0.240534 -0.216640 -0.198606 -0.385013 -0.127204 -0.486460 0.317354 0.307295 0.268008 0.288559 0.254556 0.255174 0.272562 0.00000 2.31920448e+00 2.82087931e+00 5.26310058e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8948 7.1700 0.1338 9.2831 -110.0291 -95.9755 -105.7906 -2.5430 -3.9016 2.4823 -6.0973 7.9562 -1.8589 -2.5430 -3.9016 2.4823 220.5146 4.2426 36.7011 -57.2541 25.3654 21.8779 -25.1664 -6.3162 13.3241 -23.0897 -6215.2900 -937.6019 -368.1416 -51.2763 61.8436 -124.3191 71.1946 115.1661 19.3169 -1104.2822 -1085.7582 -229.8379 -53.1186 -9.7205 -17.7301 0 -1131.2766009 4.869E-9 3.049E-4 -4.5332252,5.9152348,-1.3820096,-1.8906825,-2.9007547,1.8455103 C01 [X(C10H7N5O1S1)] 2.3192045 2.8208793 0.052631 @ -0.000268881 -0.000090567 -0.000272014 0.000147741 -0.000226069 0.000361330 0.000142619 0.000065655 -0.000754643 -0.000227907 -0.000091721 0.000101287 -0.000450803 0.000328312 -0.001115620 0.000196241 0.000109230 -0.000152807 -0.000232912 0.000061273 -0.000080581 -0.000051370 -0.000029708 0.000132240 0.000039335 -0.000187711 0.000103228 0.000246899 0.000335498 0.000723414 -0.000197644 0.000141993 -0.000497265 0.000131919 0.000495957 -0.000043668 0.000065079 -0.000879869 0.001088375 0.000433278 0.000020619 -0.000026658 0.000067386 0.000161704 0.000171883 -0.000219488 -0.000492053 0.000191991 -0.000026151 0.000161314 0.000174794 0.000077397 0.000108351 -0.000075141 0.000090079 0.000013723 -0.000028837 0.000001845 -0.000036054 -0.000001555 -0.000043568 -0.000040739 0.000013948 0.000025485 0.000026913 -0.000011119 0.000049224 0.000032308 -0.000029508 0.000004197 0.000011642 0.000026927 238.20489999999984 AuxInfo=1/0/N:16,14,17,13,15,12,8,10,9,11,3,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s2s4;s1s11;s3s5;s12;s6s7;s14;s1s16;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182483 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.20489999999984 0 1 AuxInfo=1/0/N:16,14,17,13,15,12,8,10,9,11,3,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s2s4;s1s11;s3s5;s12;s6s7;s14;s1s16;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12919.inp" -scrdir="/scratch/" chk=000182483-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 000182483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 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| 0.001113 0.000302 0.032357 0.008700 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.552412e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.8839964640 192 448 192 63 63 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 0 238.20489999999984 AuxInfo=1/0/N:16,14,17,13,15,12,8,10,9,11,3,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s2s4;s1s11;s3s5;s12;s6s7;s14;s1s16;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.074341 0.000000 5.606337 5.060479 0.000000 3.133728 2.357051 3.180515 0.000000 7.570986 6.352625 2.293513 4.810240 0.000000 5.228549 3.013250 3.760696 2.399324 4.154911 0.000000 7.248645 5.228004 3.566779 4.274482 2.484802 2.457237 0.000000 5.355825 4.175575 1.399098 2.473744 2.337994 2.387317 2.463547 0.000000 4.476106 2.943151 2.613136 1.417001 3.657463 1.358235 2.858481 1.416582 0.000000 6.700171 5.161201 2.256116 3.770079 1.411237 2.757738 1.364875 1.440524 2.455690 0.000000 2.923654 1.258865 4.460222 1.418677 6.047790 3.007900 5.228540 3.730907 2.517912 4.932670 0.000000 1.820636 2.397055 5.404011 2.448592 7.233387 4.360386 6.592720 4.904087 3.792150 6.206020 1.483500 0.000000 6.970382 6.248905 1.403688 4.488336 1.339527 4.541082 3.507809 2.246685 3.656891 2.177707 5.768015 6.785170 0.000000 2.648971 2.958809 6.652429 3.757949 8.491433 5.482668 7.778509 6.174041 5.042892 7.454160 2.554771 1.390878 8.033321 0.000000 6.539410 4.233824 4.051440 3.648690 3.641229 1.374144 1.361623 2.692472 2.347150 2.282354 4.354404 5.729610 4.412428 6.841022 0.000000 2.641205 4.369185 7.561976 4.794321 9.530756 6.684320 8.962156 7.223301 6.161779 8.560091 3.795293 2.372788 8.964356 1.437766 8.057576 0.000000 1.789957 4.909281 7.222610 4.661065 9.252029 6.706509 8.869365 7.001212 6.053252 8.365213 4.022542 2.557736 8.611188 2.363249 8.063722 1.387689 0.000000 5.136696 5.081078 1.019016 3.158654 3.261621 4.342061 4.524746 2.174032 3.046447 3.251409 4.346238 5.066297 2.165329 6.259843 4.859923 7.053513 6.665690 0.000000 2.643737 3.234107 3.042833 1.023665 4.946236 3.226154 4.821505 2.726389 2.091846 4.109453 2.100093 2.570458 4.404255 3.929480 4.376879 4.710596 4.309873 2.790161 0.000000 7.607523 7.161081 2.183876 5.363794 2.153457 5.617061 4.530548 3.283844 4.671331 3.236013 6.631254 7.544303 1.088362 8.765040 5.492195 9.617352 9.206068 2.579635 5.152710 0.000000 3.700021 2.748915 7.052391 4.193984 8.763381 5.611156 7.904083 6.488007 5.324381 7.684063 2.830004 2.168338 8.389920 1.092089 6.913515 2.247245 3.397153 6.728181 4.573190 9.154241 0.000000 7.228265 4.680453 5.142772 4.490835 4.555071 2.092691 2.093520 3.785142 3.311487 3.273875 4.982174 6.334026 5.441052 7.343605 1.093312 8.581443 8.668126 5.949862 5.278856 6.508323 7.326323 0.000000 3.694752 5.167473 8.590034 5.836244 10.565446 7.657562 9.964527 8.260060 7.186420 9.589910 4.756206 3.399481 9.991665 2.235579 9.025558 1.092126 2.182688 8.058223 5.786300 10.628330 2.664763 9.501413 0.000000 2.504589 5.986614 7.955609 5.574797 10.018571 7.638110 9.742224 7.827271 6.951476 9.193570 5.059807 3.617823 9.320003 3.419958 8.976465 2.241408 1.088779 7.347785 5.102753 9.850198 4.414406 9.592048 2.670903 0.000000 C10H7N5OS 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 0 238.20489999999984 AuxInfo=1/0/N:16,14,17,13,15,12,8,10,9,11,3,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s2s4;s1s11;s3s5;s12;s6s7;s14;s1s16;s3;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0689087 0.2078081 0.1860399 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= 7260 NPrTT= 37505 LenC2= 6304 LenP2D= 20762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1130.90989793521 -1130.29197223893 0.617925696282 -1130.85429129748 -0.562319058548 -1131.21218996942 -0.357898671936 -1131.23803982439 -0.025849854974 -1131.27265155593 -0.034611731541 -1131.27586219876 -0.003210642833 -1131.27646767931 -0.000605480547 -1131.27651464938 -0.000046970066 -1131.27652693249 -0.000012283116 -1131.27660096829 -0.000074035803 -1131.27659803421 0.000002934083 -1131.27660153588 -0.000003501669 -1131.27660153207 0.000000003809 -1131.27660159897 -0.000000066902 -1131.27660160915 -0.000000010177 -1131.27660160927 -0.000000000116 -1131.27660160931 -0.000000000045 -1131.27660160930 0.000000000015 -1131.27660161 19 1.127003395182e+03 -5.026352954752e+03 1.582188961497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254521. 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= 18528 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= 1.08D-14 1.33D-09 XBig12= 6.12D+02 1.48D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.08D-14 1.33D-09 XBig12= 2.67D+02 2.79D+00. 72 vectors produced by pass 2 Test12= 1.08D-14 1.33D-09 XBig12= 1.41D+00 9.59D-02. 72 vectors produced by pass 3 Test12= 1.08D-14 1.33D-09 XBig12= 2.17D-03 3.91D-03. 67 vectors produced by pass 4 Test12= 1.08D-14 1.33D-09 XBig12= 7.70D-07 7.61D-05. 19 vectors produced by pass 5 Test12= 1.08D-14 1.33D-09 XBig12= 7.92D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.33D-09 XBig12= 1.16D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.331 0.863 158.314 -5.798 4.467 90.316 466.841 11.151 369.832 -19.185 30.103 178.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1232.800S 2017-10-17T03:25:54.000+02:00 -88.14800 -18.75797 -14.09258 -14.06375 -14.01761 -14.01627 -14.01455 -10.03526 -10.01655 -9.99652 -9.98199 -9.98088 -9.96969 -9.96312 -9.96157 -9.93926 -9.93828 -7.74969 -5.77156 -5.76676 -5.76138 -0.97709 -0.97158 -0.91970 -0.88406 -0.84281 -0.83215 -0.81177 -0.73407 -0.70124 -0.70029 -0.64352 -0.61683 -0.60357 -0.57865 -0.55701 -0.54195 -0.52017 -0.50342 -0.49150 -0.48395 -0.44944 -0.43692 -0.43003 -0.42382 -0.40000 -0.38821 -0.38393 -0.37685 -0.36780 -0.36500 -0.34989 -0.33585 -0.32481 -0.27523 -0.26199 -0.25783 -0.25596 -0.24235 -0.23779 -0.23121 -0.22909 -0.20822 -0.11146 -0.08680 -0.05862 -0.03576 -0.03147 -0.01703 0.00198 0.02062 0.03251 0.06297 0.07573 0.09050 0.10198 0.11018 0.11420 0.12079 0.13036 0.14616 0.15647 0.17088 0.18796 0.19395 0.20177 0.20775 0.21979 0.22324 0.23368 0.24160 0.25490 0.26377 0.26782 0.26941 0.27133 0.27993 0.28780 0.29090 0.30724 0.30961 0.32180 0.33919 0.34028 0.34143 0.35067 0.36022 0.36599 0.36828 0.37534 0.38320 0.39184 0.39613 0.39977 0.41855 0.43329 0.44203 0.45249 0.46216 0.49041 0.49912 0.50991 0.51827 0.52836 0.53778 0.55110 0.56496 0.57093 0.57629 0.58060 0.59192 0.59873 0.61330 0.63219 0.63785 0.66828 0.67265 0.69388 0.71401 0.72455 0.74108 0.77512 0.79221 0.80009 0.81213 0.82012 0.82656 0.83971 0.84890 0.88026 0.89782 0.91857 0.92420 0.94633 0.95993 0.99515 1.04584 1.07119 1.09728 1.10820 1.13426 1.14237 1.19006 1.20071 1.31981 1.35370 1.36712 1.39010 1.45744 1.51480 1.67993 5.06335 5.09365 5.21224 7.43181 22.28294 22.34991 22.42400 22.43312 22.47955 22.52746 22.55273 22.61097 22.66134 22.70696 31.43141 31.46131 31.48327 31.52513 31.54912 41.53859 191.69683 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 S O N N N N N C C C C C C C C C C H H H H H H H 0.199152 -0.189889 -0.399025 -0.479251 -0.014407 0.017308 0.050482 0.096616 0.225642 -0.084719 0.268883 -0.240531 -0.216611 -0.198575 -0.384918 -0.127228 -0.486430 0.317352 0.307295 0.268011 0.288555 0.254557 0.255175 0.272555 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 S O N N N N N C C C C C C C C C C 0.199152 -0.189889 -0.081673 -0.171956 -0.014407 0.017308 0.050482 0.096616 0.225642 -0.084719 0.268883 -0.240531 0.051400 0.089981 -0.130361 0.127947 -0.213875 0.00000 -2.37799017e+00 -2.75548633e+00 3.01839870e-01 2.53330755e+02 8.63193906e-01 1.58313662e+02 -5.79842761e+00 4.46655373e+00 9.03158908e+01 -3.6859 -0.0019 -0.0018 -0.0012 3.0479 8.4455 22.5067 38.1177 45.6386 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 22.3515 38.1128 45.6224 81.9497 124.3290 164.7447 198.5303 218.1358 244.3856 303.2682 316.9733 385.7557 441.8167 496.8288 515.4981 529.5827 555.7157 566.5728 583.1096 586.9125 611.8582 635.5584 660.4902 690.0804 702.6497 710.4233 720.4212 792.0914 810.2111 826.0986 842.8008 858.0150 866.2296 900.9408 930.0501 934.3871 971.1115 1033.5188 1063.1430 1074.8327 1093.1002 1122.5131 1189.5118 1223.4519 1241.7913 1252.4398 1297.2058 1314.0680 1332.9334 1337.3285 1350.5808 1412.7554 1427.6410 1460.5158 1467.1507 1512.0414 1543.8318 1592.5732 1615.9507 3175.7712 3182.0824 3199.5747 3235.3815 3237.6554 3509.8783 3586.0776 7.6273 6.4358 7.2223 7.3294 8.0603 5.7603 8.0057 5.8760 6.0720 7.0810 6.7481 11.2285 5.7268 3.4013 1.5106 10.1306 3.1953 4.1875 2.0302 6.1195 1.8893 8.4579 5.7385 7.0486 2.7647 2.7353 2.6875 7.1638 5.6892 6.2502 1.6172 2.1395 2.2584 7.5857 1.4483 1.4079 5.9152 1.9093 2.0716 2.6482 1.2856 4.1782 2.2253 2.0923 2.0562 7.6477 3.7540 2.3181 3.5506 3.2440 2.2717 1.9008 2.7464 5.9866 2.5914 6.6252 5.9435 8.3979 6.9152 1.0924 1.0900 1.0979 1.0991 1.1008 1.0770 1.0821 0.0022 0.0055 0.0089 0.0290 0.0734 0.0921 0.1859 0.1647 0.2137 0.3837 0.3995 0.9845 0.6586 0.4947 0.2365 1.6740 0.5814 0.7920 0.4067 1.2420 0.4167 2.0129 1.4750 1.9777 0.8042 0.8134 0.8218 2.6481 2.2004 2.5131 0.6768 0.9280 0.9984 3.6278 0.7381 0.7242 3.2867 1.2016 1.3796 1.8026 0.9050 3.1018 1.8551 1.8452 1.8681 7.0679 3.7219 2.3584 3.7168 3.4183 2.4414 2.2353 3.2980 7.5239 3.2865 8.9243 8.3463 12.5493 10.6393 6.4914 6.5026 6.6220 6.7787 6.7989 7.8169 8.1990 0.3834 0.3968 5.8321 4.7567 5.5021 0.4904 3.5824 3.4193 0.8283 4.7106 12.2338 0.2845 1.7441 14.0836 103.7559 7.7710 1.6169 19.0882 110.1619 4.6391 11.1803 4.8438 1.8957 2.6608 7.4837 29.1288 125.4207 0.4599 8.3147 11.0345 20.5433 12.8875 4.0265 4.1420 16.0296 1.3574 5.8362 11.4482 104.5917 17.8896 39.3784 3.3921 65.9558 47.3651 217.5322 7.9624 79.8400 31.7720 157.2456 14.5397 97.7191 157.4864 144.0294 42.7976 345.8465 101.0612 52.0888 196.9667 177.1356 14.2120 3.8479 1.2450 0.7515 0.3050 10.3984 41.6824 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.08 -0.16 0.17 -0.09 0.18 -0.15 -0.05 -0.05 -0.14 0.00 0.09 0.06 -0.04 -0.09 -0.13 0.05 0.09 0.17 0.03 0.00 0.09 -0.02 0.00 -0.02 0.01 0.06 0.08 -0.01 -0.03 -0.01 -0.03 0.11 -0.05 -0.01 0.04 -0.04 -0.06 -0.10 -0.20 -0.05 0.11 -0.18 0.06 0.05 0.18 -0.01 0.02 -0.12 0.05 -0.13 0.06 -0.06 -0.05 -0.17 0.02 0.06 0.15 -0.09 -0.15 -0.30 -0.11 0.23 -0.31 0.09 0.07 0.26 -0.04 0.06 -0.21 0.10 -0.23 0.14 0.04 -0.03 0.06 -0.01 -0.07 0.16 0.11 0.00 0.09 0.00 -0.09 0.21 0.05 0.04 -0.15 -0.09 -0.06 0.06 -0.08 0.00 -0.16 0.03 -0.02 0.06 -0.02 -0.06 0.12 0.00 0.01 -0.09 -0.01 -0.06 0.15 -0.01 -0.01 0.04 0.12 0.04 -0.04 -0.05 0.10 -0.13 -0.11 -0.03 -0.07 -0.05 0.17 -0.25 -0.01 0.11 -0.17 0.16 0.00 0.19 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