Gaussian 09 GINC-KIMIK2024 CBGUSER 000231545 EM64L-G09RevD.01 21-Dec-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 102.0703 0 1 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3189.inp" -scrdir="/scratch/" chk=000231545.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 000231545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 7 23 6 21 22 4 5 6 9 7 10 11 8 12 13 14 15 16 17 18 19 20 1.4372 0.9767 1.4934 1.0156 1.0156 1.5383 1.5432 1.5495 1.1203 1.5292 1.1073 1.1118 1.526 1.1068 1.1085 1.1132 1.1114 1.1048 1.1056 1.0958 1.096 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 21 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 12 2 2 2 3 3 14 1 1 1 4 4 16 5 5 5 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 23 21 22 22 5 6 9 6 9 9 7 10 11 10 11 11 8 12 13 12 13 13 3 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 110.4648 110.0796 110.6074 106.9494 113.1549 111.2785 106.9702 109.3047 107.8033 108.1268 113.9835 109.8418 108.5071 109.3512 109.2737 105.5365 112.5546 110.2915 109.3554 109.7351 109.1181 105.5385 110.2681 107.5695 112.8455 109.8358 109.7129 106.4941 110.4449 108.6837 102.4415 112.1803 112.7032 109.9017 111.7917 111.1275 111.6522 107.4531 107.309 107.2658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 21 21 21 22 22 22 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 16 17 3 14 15 3 14 15 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 2 14 15 2 14 15 2 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 58.7276 -64.7342 178.9963 177.7282 -62.5131 54.6519 59.7546 179.5133 -63.3217 -54.8732 68.2262 -176.8714 68.6599 -168.2407 -53.3383 -173.4401 -50.3407 64.5617 -62.8424 60.0726 175.7056 172.5454 -64.5395 51.0935 55.2405 178.1556 -66.2114 64.8153 -53.5631 -170.2981 -169.4844 72.1372 -44.5978 -52.3836 -170.762 72.503 -173.5275 -52.1159 72.5685 63.1065 -175.4819 -50.7975 -51.9527 69.459 -165.8566 -57.1611 -177.2125 63.0682 179.6126 59.5612 -60.1581 64.4259 -55.6255 -175.3448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15091 LenC2= 3010 LenP2D= 10813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00237 0.00302 0.00395 0.00421 0.00455 0.01115 0.02304 0.03306 0.03374 0.03574 0.04123 0.04664 0.04775 0.04794 0.04959 0.05189 0.05446 0.05478 0.05560 0.05846 0.08597 0.08797 0.09080 0.11846 0.12379 0.12473 0.12720 0.13914 0.15602 0.15712 0.16001 0.16012 0.16016 0.16218 0.17057 0.17911 0.21559 0.22083 0.22291 0.23431 0.27532 0.28332 0.29472 0.29678 0.30602 0.31373 0.31662 0.32402 0.32448 0.32521 0.32759 0.32907 0.33005 0.33120 0.33462 0.34081 0.34141 0.34348 0.41588 0.45107 0.46334 0.51324 RFO step: Lambda=-1.00481424D-06. 1 2 3 0.00215740 0.00000257 0.00000000 0.00000315 0.00000269 0.00000269 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2.78986 1.87337 2.79402 1.93566 1.93840 2.93614 2.93534 2.93656 2.10554 2.90991 2.09078 2.09554 2.91847 2.09620 2.09693 2.09234 2.11227 2.09877 2.08381 2.09122 2.08898 2.08788 1.88633 1.99724 1.98119 1.94719 1.98884 1.95533 1.85755 1.92225 1.86643 1.86583 2.00904 1.92279 1.86534 1.88871 1.89517 1.87861 1.99151 1.91423 1.89121 1.91129 1.90125 1.84880 1.94858 1.88046 1.98213 1.91164 1.88109 1.85715 1.94915 1.92147 1.81147 1.93468 1.95025 1.89257 1.93584 1.93702 1.95087 1.88094 1.87826 1.87796 0.94823 -1.20879 3.05187 -2.88964 -0.78994 1.26237 1.13090 -3.05259 -1.00028 -0.96589 1.17521 -3.07186 1.23120 -2.91089 -0.87477 -3.01848 -0.87739 1.15873 -1.01995 1.13146 -3.14112 3.04883 -1.08295 0.92765 1.02752 -3.10425 -1.09366 1.01096 -1.07035 -3.08394 -3.03922 1.16265 -0.85094 -1.01753 -3.09885 1.17075 -3.11549 -0.96596 1.14724 1.00847 -3.12519 -1.01198 -1.02592 1.12361 -3.04637 -0.99061 -3.08097 1.10559 3.13957 1.04921 -1.04742 1.12501 -0.96535 -3.06198 -0.00031 -0.00020 0.00000 0.00009 0.00007 0.00002 0.00003 0.00006 -0.00008 -0.00002 0.00010 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00005 0.00005 0.00005 0.00005 0.00005 0.00012 -0.00002 0.00003 0.00000 0.00001 0.00009 -0.00004 -0.00007 0.00003 -0.00002 0.00030 -0.00009 0.00000 -0.00009 -0.00012 -0.00001 0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00009 -0.00002 -0.00007 -0.00004 0.00002 0.00001 0.00008 -0.00002 0.00001 -0.00003 -0.00005 0.00001 0.00004 0.00007 0.00000 -0.00005 -0.00002 -0.00006 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00003 0.00004 0.00001 -0.00004 -0.00003 -0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00007 0.00009 0.00010 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00029 0.00015 0.00008 0.00000 -0.00029 0.00001 0.00019 -0.00001 -0.00009 0.00008 0.00005 0.00001 -0.00003 0.00001 0.00006 -0.00006 -0.00016 -0.00004 -0.00007 0.00000 0.00004 0.00077 0.00030 0.00057 0.00023 -0.00008 -0.00026 -0.00009 0.00009 0.00028 0.00008 0.00067 -0.00025 0.00003 -0.00012 0.00009 -0.00050 0.00004 0.00006 -0.00004 -0.00018 0.00030 -0.00020 0.00030 -0.00020 0.00008 -0.00018 0.00014 -0.00018 0.00038 0.00028 -0.00016 -0.00006 -0.00041 -0.00004 0.00003 0.00031 0.00010 -0.00013 -0.00010 -0.00024 -0.00046 -0.00085 -0.00085 0.00156 0.00139 0.00108 0.00033 0.00016 -0.00015 -0.00148 -0.00134 -0.00205 -0.00164 -0.00150 -0.00220 -0.00173 -0.00159 -0.00229 0.00000 -0.00016 -0.00039 0.00033 0.00017 -0.00006 0.00003 -0.00013 -0.00036 -0.00083 -0.00066 -0.00043 -0.00106 -0.00089 -0.00066 -0.00064 -0.00046 -0.00023 -0.00013 0.00046 0.00009 -0.00019 0.00040 0.00003 0.00042 0.00101 0.00064 0.00015 0.00008 0.00010 0.00018 0.00011 0.00013 0.00035 0.00028 0.00030 -0.00107 -0.00026 -0.00028 0.00008 0.00011 0.00008 -0.00002 0.00008 -0.00024 -0.00009 0.00035 0.00001 -0.00022 0.00012 0.00004 -0.00006 -0.00008 -0.00005 0.00023 0.00021 0.00016 0.00013 0.00008 -0.00013 0.00018 0.00024 0.00033 0.00092 -0.00040 -0.00047 -0.00002 -0.00045 0.00113 -0.00015 0.00079 -0.00029 -0.00058 -0.00104 0.00032 -0.00022 -0.00003 0.00008 -0.00004 -0.00015 0.00036 0.00010 -0.00068 -0.00009 0.00021 0.00010 0.00007 -0.00030 0.00039 -0.00015 0.00004 -0.00003 0.00041 0.00021 -0.00014 -0.00011 -0.00002 -0.00038 -0.00094 -0.00059 -0.00062 0.00116 0.00133 0.00112 0.00078 0.00094 0.00073 0.00049 0.00081 -0.00006 0.00089 0.00122 0.00035 0.00060 0.00092 0.00005 -0.00216 -0.00198 -0.00230 -0.00327 -0.00310 -0.00341 -0.00248 -0.00231 -0.00263 -0.00081 -0.00109 -0.00128 -0.00003 -0.00031 -0.00050 -0.00054 -0.00083 -0.00101 0.00053 0.00008 -0.00003 0.00015 -0.00029 -0.00041 0.00186 0.00141 0.00130 0.00164 0.00137 0.00180 0.00163 0.00136 0.00179 0.00179 0.00152 0.00195 -0.00109 -0.00055 -0.00014 0.00015 0.00012 -0.00021 -0.00002 0.00026 -0.00025 -0.00018 0.00043 0.00006 -0.00021 0.00009 0.00005 0.00000 -0.00013 -0.00021 0.00019 0.00015 0.00016 0.00017 0.00085 0.00019 0.00076 0.00049 0.00025 0.00066 -0.00049 -0.00038 0.00026 -0.00037 0.00180 -0.00040 0.00082 -0.00041 -0.00049 -0.00154 0.00036 -0.00016 -0.00007 -0.00009 0.00026 -0.00036 0.00066 -0.00010 -0.00060 -0.00028 0.00035 -0.00008 0.00045 -0.00002 0.00023 -0.00020 -0.00036 -0.00007 0.00044 0.00052 -0.00004 -0.00023 -0.00012 -0.00062 -0.00140 -0.00144 -0.00147 0.00272 0.00271 0.00220 0.00111 0.00111 0.00059 -0.00099 -0.00053 -0.00211 -0.00075 -0.00028 -0.00186 -0.00113 -0.00067 -0.00224 -0.00216 -0.00214 -0.00269 -0.00294 -0.00292 -0.00347 -0.00245 -0.00244 -0.00299 -0.00164 -0.00175 -0.00171 -0.00109 -0.00120 -0.00115 -0.00118 -0.00129 -0.00124 0.00040 0.00054 0.00006 -0.00003 0.00011 -0.00037 0.00228 0.00242 0.00194 0.00179 0.00144 0.00190 0.00181 0.00147 0.00193 0.00214 0.00180 0.00226 2.78877 1.87282 2.79388 1.93581 1.93851 2.93593 2.93532 2.93682 2.10530 2.90973 2.09121 2.09559 2.91826 2.09628 2.09698 2.09234 2.11213 2.09856 2.08400 2.09136 2.08914 2.08805 1.88718 1.99743 1.98195 1.94768 1.98909 1.95599 1.85706 1.92187 1.86670 1.86547 2.01084 1.92239 1.86616 1.88830 1.89468 1.87707 1.99187 1.91406 1.89115 1.91120 1.90151 1.84845 1.94924 1.88036 1.98153 1.91137 1.88144 1.85707 1.94960 1.92145 1.81170 1.93448 1.94988 1.89250 1.93628 1.93754 1.95083 1.88070 1.87813 1.87734 0.94682 -1.21023 3.05040 -2.88692 -0.78723 1.26457 1.13201 -3.05149 -0.99969 -0.96688 1.17468 -3.07396 1.23045 -2.91117 -0.87663 -3.01962 -0.87805 1.15649 -1.02211 1.12932 3.13937 3.04589 -1.08587 0.92418 1.02506 -3.10669 -1.09664 1.00932 -1.07210 -3.08564 -3.04031 1.16145 -0.85209 -1.01871 -3.10014 1.16951 -3.11510 -0.96542 1.14730 1.00843 -3.12508 -1.01236 -1.02365 1.12603 -3.04443 -0.98883 -3.07953 1.10749 3.14138 1.05068 -1.04549 1.12715 -0.96355 -3.05972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000061 0.007374 0.002157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.459681e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 7 23 6 21 22 4 5 6 9 7 10 11 8 12 13 14 15 16 17 18 19 20 1.4763 0.9913 1.4785 1.0243 1.0258 1.5537 1.5533 1.554 1.1142 1.5399 1.1064 1.1089 1.5444 1.1093 1.1096 1.1072 1.1178 1.1106 1.1027 1.1066 1.1054 1.1049 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 6 6 21 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 12 2 2 2 3 3 14 1 1 1 4 4 16 5 5 5 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 23 21 22 22 5 6 9 6 9 9 7 10 11 10 11 11 8 12 13 12 13 13 3 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 108.0786 114.4337 113.5139 111.5658 113.9522 112.0322 106.4298 110.1366 106.9388 106.9044 115.1095 110.1676 106.8759 108.2153 108.5855 107.6365 114.1049 109.677 108.3586 109.5087 108.9335 105.9287 111.6456 107.7425 113.5676 109.529 107.7786 106.4071 111.678 110.0923 103.7894 110.849 111.741 108.4366 110.9156 110.983 111.7766 107.7697 107.6161 107.5993 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 23 23 23 21 21 21 22 22 22 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 16 17 3 14 15 3 14 15 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 2 14 15 2 14 15 2 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 54.3293 -69.2587 174.8593 -165.564 -45.2605 72.3284 64.7957 -174.9008 -57.3118 -55.3414 67.3343 -176.0045 70.5427 -166.7816 -50.1204 -172.9463 -50.2706 66.3906 -58.4389 64.828 180.0268 174.6849 -62.0482 53.1506 58.8724 -177.8607 -62.6618 57.924 -61.3265 -176.6966 -174.1345 66.615 -48.7551 -58.3004 -177.5508 67.079 -178.5047 -55.3455 65.7322 57.7808 -179.06 -57.9823 -58.7811 64.3781 -174.5442 -56.758 -176.5266 63.3454 179.8839 60.1154 -60.0127 64.4581 -55.3105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 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0.10728 -0.14781 -0.03151 -0.29966 -0.06369 0.04841 0.11811 -0.00353 0.20930 1.76639 -0.97869 -0.25117 0.30997 -0.25685 0.51618 0.11837 0.39047 -0.25903 -0.30386 0.13264 -0.03821 -0.08840 -0.14734 0.06598 0.41178 0.19058 0.28865 -0.18279 0.07966 -0.21081 -0.00317 -0.36950 -0.01293 -0.01177 0.00605 0.00457 -0.00728 -0.03873 -0.00120 -0.02060 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85954 0.94369 0.89119 1.03958 1.14123 1.28038 0.30768 0.36433 0.47417 1.15943 0.83100 0.84546 0.79141 1.17939 0.92607 0.94613 0.51336 0.17527 0.17965 1.17435 0.81412 0.72477 0.55819 0.87220 0.85809 0.87906 0.03109 0.00807 0.08640 1.17427 0.81420 0.72431 0.62964 0.86661 0.92729 0.87930 0.11308 0.15151 0.14724 1.17428 0.81424 0.72233 0.63070 0.90833 0.86641 0.88934 0.17421 0.06584 0.15714 1.17437 0.81422 0.72898 0.65066 0.92091 0.82257 0.86852 0.24722 0.09178 0.13739 1.17439 0.81427 0.74582 0.59046 0.72325 0.96503 0.90684 0.05309 0.25758 0.11199 1.17421 0.81434 0.72527 0.68014 0.92566 0.88812 0.90847 0.23983 0.15883 0.20609 0.51329 0.30552 0.51390 0.26484 0.50820 0.27026 0.51585 0.27622 0.51502 0.29184 0.51520 0.28296 0.51722 0.29110 0.52072 0.29033 0.51816 0.26297 0.51498 0.27124 0.51494 0.26628 0.51524 0.25493 0.51237 0.22148 0.51098 0.23668 0.49613 0.17298 2.7885 2.0718 0.1211 3.4761 -56.1362 -49.3518 -50.7471 -2.1648 -0.5645 -0.3162 -4.0578 2.7266 1.3313 -2.1648 -0.5645 -0.3162 5.0137 21.6877 1.6001 12.7046 23.9236 9.7002 -1.1505 2.8324 -3.0978 4.0242 -812.0641 -678.6243 -170.2030 -67.2602 -42.3533 40.3097 -10.6160 -3.6737 -7.2338 -267.9653 -158.2703 -149.3748 -0.9888 5.2583 4.0720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808851 0.000000 3.905508 2.509150 0.000000 2.496042 3.009139 1.553737 0.000000 4.503588 3.865387 1.553313 2.605086 0.000000 4.539599 1.478531 1.553961 2.576887 2.547453 0.000000 1.476332 3.821204 2.610710 1.539859 3.124271 3.235086 0.000000 4.788371 5.098236 2.599498 3.135503 1.544388 3.950287 3.691278 0.000000 4.646963 2.712547 1.114204 2.152869 2.159332 2.159435 3.522234 2.804165 0.000000 2.712787 3.935046 2.196257 1.106392 2.922459 3.522397 2.158791 2.874563 2.421958 0.000000 2.727465 2.537566 2.155024 1.108911 3.525324 2.699169 2.165483 4.151594 2.481811 1.788079 0.000000 4.241073 4.197707 2.191708 2.896005 1.109260 2.802032 2.834307 2.181694 3.085617 3.367692 3.850875 0.000000 5.557325 4.065542 2.174824 3.540527 1.109648 2.708792 4.138340 2.174526 2.485090 3.900996 4.319591 1.771267 0.000000 4.225947 2.099936 2.188845 2.829445 2.837879 1.107217 2.916424 4.297090 3.082551 3.877235 3.034821 2.640612 3.116757 0.000000 5.571228 2.181057 2.173686 3.522673 2.667940 1.117764 4.195760 4.113270 2.512088 4.346047 3.739360 3.000312 2.351313 1.781706 0.000000 2.130630 3.468656 2.850827 2.195903 3.409050 2.906315 1.110623 4.334241 3.873114 3.092876 2.544810 2.930554 4.254460 2.263929 3.859963 0.000000 2.042442 4.627079 2.940025 2.201146 2.874136 3.749865 1.102704 3.196106 3.875753 2.505065 3.097634 2.379650 3.924267 3.385382 4.530013 1.795568 0.000000 5.374177 5.212927 2.845454 3.454513 2.197724 4.248482 4.362850 1.106624 2.596428 3.019524 4.310706 3.107888 2.553873 4.832111 4.342358 5.054334 4.055355 0.000000 5.588441 6.005959 3.553280 4.162903 2.197685 4.739488 4.497268 1.105442 3.794554 3.926481 5.208548 2.534233 2.495030 4.979132 4.734967 5.065459 3.807668 1.786983 0.000000 4.042767 5.371758 2.908434 2.856513 2.207239 4.349369 3.194800 1.104858 3.233370 2.366533 3.911575 2.545166 3.107652 4.570776 4.754739 4.038266 2.608354 1.784763 1.783616 0.000000 5.346523 1.024306 3.419438 3.866791 4.652767 2.118524 4.425213 5.986068 3.708582 4.855830 3.344306 4.831201 4.771320 2.369236 2.618729 3.849579 5.254760 6.168509 6.837400 6.266100 0.000000 5.443938 1.025756 2.805399 3.411841 4.190181 2.109122 4.507974 5.271549 2.579420 4.140321 2.876417 4.743492 4.279572 2.987336 2.518785 4.333598 5.288446 5.168983 6.209060 5.618863 1.695222 0.000000 0.991344 4.514909 4.088606 2.626514 4.978704 4.559863 2.017589 5.371849 4.715823 2.926856 2.432645 4.836597 5.978898 4.328246 5.655015 2.443198 2.869626 5.826557 6.268279 4.702177 4.993513 5.104388 0.000000 1.7123008 1.5203361 0.9021498 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3081 NPrTT= 15091 LenC2= 3005 LenP2D= 10773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.851165896940 -366.911099243108 -0.059933346168 -367.091766135989 -0.180666892881 -367.093507145429 -0.001741009439 -367.096050580007 -0.002543434579 -367.096089994876 -0.000039414869 -367.096093718859 -0.000003723983 -367.096064361323 0.000029357537 -367.096064424172 -0.000000062850 -367.096064460583 -0.000000036410 -367.096064472067 -0.000000011484 -367.096064472651 -0.000000000584 -367.096064472670 -0.000000000019 -367.096064472676 -0.000000000005 -367.096064473 14 3.654382611052e+02 -1.673351165567e+03 5.319043586931e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19671662. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09708858e+00 8.15117529e-01 4.76504530e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022556756 -0.014283607 0.000551158 -0.000665629 -0.006992520 -0.008811902 0.005897150 0.007228826 -0.002775417 0.001730197 0.000531372 0.006491613 0.002979544 0.001278003 -0.000900388 -0.006341989 0.003285015 0.003580970 0.002723757 -0.003518147 -0.001092988 -0.000604032 -0.006276718 -0.001456702 -0.000226563 0.000544412 -0.004585900 -0.001243702 -0.001270052 -0.001938084 0.001294973 0.000490751 -0.003467186 -0.000901753 0.000467825 -0.000720600 0.000464613 0.001092948 0.000793282 0.002911014 -0.000073849 0.003111453 0.003422945 -0.001564731 0.000158779 0.005852172 0.000983047 -0.003371035 0.004728732 0.003543090 -0.000959441 0.003467867 0.001967970 0.005745143 0.003069227 -0.004743236 -0.003149757 -0.004604521 -0.002254185 0.000975588 -0.004571539 0.012326925 -0.006721820 0.005881021 -0.002644616 0.013268701 -0.002706726 0.009881475 0.005274533 0.022556756 0.005336960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -367.100649307661 -367.100813209006 -0.000163901345 -367.100813322344 -0.000000113338 -367.100871257548 -0.000057935204 -367.100871327254 -0.000000069706 -367.100871381698 -0.000000054444 -367.100871395561 -0.000000013863 -367.100871397802 -0.000000002241 -367.100871397835 -0.000000000033 -367.100871397836 -0.000000000001 -367.100871398 10 3.651662334984e+02 -1.665663009293e+03 5.282768737646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19670952. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 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 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 -18.743824 -13.973929 -9.927951 -9.918286 -9.898795 -9.890315 -9.879847 -9.879092 -0.908284 -0.799294 -0.723590 -0.661207 -0.625538 -0.564828 -0.549148 -0.491498 -0.441359 -0.435223 -0.409017 -0.405806 -0.387066 -0.361517 -0.359276 -0.348204 -0.323057 -0.312359 -0.308872 -0.286892 -0.274761 -0.270981 -0.254643 -0.202240 -0.176836 0.052394 0.060339 0.082323 0.090433 0.101627 0.122643 0.130372 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1.322939 1.234119 1.312805 1.105575 1.115906 1.279560 1.221414 1.004486 1.323175 1.206245 1.390544 1.439439 1.380216 1.504746 1.309904 1.429601 1.401722 1.608342 1.524493 1.506192 1.515116 1.621683 1.529054 1.505592 1.933681 1.977126 2.095452 2.203163 2.353882 2.371959 2.080938 2.322732 2.079159 1.896986 1.683720 2.006617 2.385981 2.297078 2.436813 2.561000 3.141295 3.124325 2.877976 3.248720 3.085670 2.810732 2.971832 2.759796 2.690065 2.549502 2.904685 2.683278 2.593066 2.633959 2.585765 2.615291 2.749948 2.732258 2.957876 2.898177 2.912473 3.050957 4.742172 57.417057 57.400566 57.403379 57.392140 57.385715 57.375858 80.073176 105.850584 3.651662334984D+02 PT451S 2017-12-21T09:42:59.000+01:00 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 O N C C C C C C H H H H H H H H H H H H H H H -0.434090 -0.547167 -0.006347 -0.427451 -0.402816 -0.456604 -0.342717 -0.720977 0.181191 0.221262 0.221538 0.207935 0.193147 0.201845 0.191683 0.188944 0.218872 0.213778 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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 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 -18.74382 -13.97393 -9.92795 -9.91829 -9.89879 -9.89032 -9.87985 -9.87909 -0.90828 -0.79929 -0.72359 -0.66121 -0.62554 -0.56483 -0.54915 -0.49150 -0.44136 -0.43522 -0.40902 -0.40581 -0.38707 -0.36152 -0.35928 -0.34820 -0.32306 -0.31236 -0.30887 -0.28689 -0.27476 -0.27098 -0.25464 -0.20224 -0.17684 0.05239 0.06034 0.08232 0.09043 0.10163 0.12264 0.13037 0.13482 0.15047 0.16147 0.16337 0.16636 0.17187 0.17977 0.18287 0.19276 0.20701 0.21009 0.22150 0.23556 0.24901 0.25497 0.27376 0.29031 0.31407 0.32723 0.33892 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85947 0.94826 0.90787 1.03473 1.14818 1.24641 0.32783 0.38459 0.45394 1.15931 0.83121 0.83115 0.76830 1.17649 0.94597 0.95306 0.50757 0.21395 0.19395 1.17437 0.81411 0.72491 0.56130 0.86431 0.85406 0.88168 0.03906 0.00263 0.08352 1.17429 0.81422 0.72370 0.63589 0.85891 0.93059 0.87641 0.11357 0.14565 0.15402 1.17430 0.81426 0.72194 0.63528 0.90622 0.85794 0.88766 0.17274 0.06153 0.16259 1.17436 0.81425 0.72926 0.63743 0.91437 0.82148 0.87726 0.23478 0.08392 0.14932 1.17442 0.81427 0.74358 0.60310 0.71749 0.95790 0.90074 0.05672 0.25348 0.11814 1.17425 0.81437 0.72391 0.69092 0.92121 0.87769 0.90378 0.23928 0.15496 0.20720 0.51569 0.30245 0.51379 0.26736 0.50823 0.27272 0.51463 0.28610 0.51434 0.29461 0.51675 0.28203 0.51500 0.29562 0.51740 0.29151 0.51919 0.26079 0.51071 0.27979 0.51106 0.27410 0.51213 0.25947 0.50328 0.21991 0.50270 0.23760 0.49075 0.18019 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 O N C C C C C C H H H H H H H H H H H H H H H -0.443643 -0.580964 0.000053 -0.427241 -0.394458 -0.436431 -0.339848 -0.707563 0.181868 0.218850 0.219048 0.199271 0.191045 0.201225 0.189377 0.191085 0.220015 0.209499 0.214839 0.228402 0.276810 0.259704 0.329058 0.00000 1.02652175e+00 9.55686241e-01 1.14265394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6092 2.4291 0.2904 3.5767 -57.0599 -48.3725 -50.4458 -3.5603 -1.0665 0.1020 -5.1005 3.5869 1.5136 -3.5603 -1.0665 0.1020 6.3213 28.5188 1.5077 8.7016 22.4755 11.8046 -2.0820 4.0984 -1.8918 3.9211 -836.8501 -684.6297 -164.5262 -69.7211 -42.2875 16.8963 -4.4409 3.0651 -4.9858 -282.9800 -159.2357 -148.9565 0.2662 8.0996 3.0536 0 -367.1008714 5.5E-9 1.198E-4 -3.7920828,2.6667892,1.1252936,-2.6470322,-0.7928999,0.0758329 C01 [X(C6H15N1O1)] 1.0265217 0.9556862 0.1142654 @ 0.000272624 0.000306631 -0.000041935 0.000046788 -0.000044704 -0.000032262 -0.000036732 -0.000072200 0.000093504 0.000266636 0.000134720 -0.000418899 0.000007949 -0.000051186 0.000111899 0.000096503 -0.000012674 0.000030795 -0.000519943 -0.000053841 0.000229049 0.000048782 0.000179199 -0.000088600 -0.000070617 0.000020211 -0.000045457 -0.000052459 -0.000042008 0.000100937 -0.000109281 -0.000080568 0.000076360 0.000002195 0.000008777 -0.000015115 0.000003160 0.000016095 -0.000032873 0.000019537 0.000000626 0.000026668 -0.000030186 0.000054027 0.000029321 0.000029288 -0.000038078 0.000022109 0.000060765 -0.000031038 -0.000024474 0.000004307 -0.000036490 0.000055944 0.000006582 -0.000081449 0.000011593 -0.000040430 -0.000054946 -0.000023775 -0.000024923 0.000066069 -0.000045335 0.000012703 0.000007198 0.000085408 0.000006750 -0.000194369 -0.000104863 102.0703 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000231545 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2132.inp" -scrdir="/scratch/" chk=000231545-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 000231545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000488 0.000133 0.048979 0.019126 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.331599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.1190456212 110 252 110 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808851 0.000000 3.905507 2.509150 0.000000 2.496042 3.009139 1.553736 0.000000 4.503588 3.865388 1.553314 2.605086 0.000000 4.539598 1.478531 1.553960 2.576886 2.547453 0.000000 1.476332 3.821205 2.610710 1.539859 3.124271 3.235086 0.000000 4.788371 5.098237 2.599498 3.135502 1.544388 3.950287 3.691278 0.000000 4.646963 2.712547 1.114204 2.152869 2.159332 2.159435 3.522234 2.804164 0.000000 2.712787 3.935046 2.196257 1.106393 2.922459 3.522396 2.158791 2.874563 2.421958 0.000000 2.727464 2.537567 2.155023 1.108911 3.525324 2.699169 2.165483 4.151594 2.481811 1.788079 0.000000 4.241073 4.197708 2.191710 2.896005 1.109260 2.802032 2.834308 2.181694 3.085617 3.367693 3.850876 0.000000 5.557325 4.065542 2.174824 3.540527 1.109648 2.708792 4.138340 2.174526 2.485089 3.900996 4.319591 1.771268 0.000000 4.225946 2.099936 2.188845 2.829444 2.837879 1.107216 2.916423 4.297089 3.082550 3.877235 3.034820 2.640612 3.116757 0.000000 5.571227 2.181057 2.173686 3.522673 2.667940 1.117764 4.195760 4.113270 2.512088 4.346047 3.739360 3.000312 2.351313 1.781706 0.000000 2.130630 3.468657 2.850827 2.195903 3.409050 2.906315 1.110623 4.334242 3.873114 3.092876 2.544810 2.930555 4.254460 2.263929 3.859963 0.000000 2.042443 4.627080 2.940025 2.201147 2.874136 3.749866 1.102704 3.196106 3.875753 2.505066 3.097634 2.379650 3.924267 3.385382 4.530013 1.795568 0.000000 5.374177 5.212927 2.845454 3.454512 2.197724 4.248483 4.362850 1.106624 2.596428 3.019524 4.310707 3.107888 2.553872 4.832110 4.342358 5.054334 4.055355 0.000000 5.588441 6.005959 3.553280 4.162902 2.197685 4.739488 4.497268 1.105441 3.794554 3.926481 5.208548 2.534232 2.495030 4.979131 4.734967 5.065459 3.807668 1.786982 0.000000 4.042767 5.371758 2.908434 2.856513 2.207239 4.349369 3.194800 1.104858 3.233369 2.366534 3.911575 2.545166 3.107652 4.570775 4.754739 4.038266 2.608354 1.784763 1.783616 0.000000 5.346522 1.024305 3.419438 3.866790 4.652766 2.118523 4.425213 5.986068 3.708583 4.855830 3.344306 4.831201 4.771319 2.369235 2.618729 3.849578 5.254760 6.168508 6.837399 6.266100 0.000000 5.443937 1.025756 2.805399 3.411841 4.190181 2.109122 4.507974 5.271550 2.579421 4.140321 2.876417 4.743493 4.279571 2.987336 2.518785 4.333597 5.288447 5.168983 6.209059 5.618863 1.695222 0.000000 0.991343 4.514909 4.088606 2.626514 4.978704 4.559862 2.017588 5.371848 4.715823 2.926856 2.432644 4.836597 5.978897 4.328245 5.655015 2.443197 2.869626 5.826556 6.268279 4.702177 4.993513 5.104388 0.000000 C6H15NO 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 0 102.0703 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s1s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7123006 1.5203363 0.9021498 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= 3081 NPrTT= 15091 LenC2= 3005 LenP2D= 10773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.864901630714 -366.922601611909 -0.057699981195 -367.095782429518 -0.173180817609 -367.097904697946 -0.002122268428 -367.100838538525 -0.002933840579 -367.100893977721 -0.000055439196 -367.100897886165 -0.000003908444 -367.100829523422 0.000068362742 -367.100829637659 -0.000000114237 -367.100829665260 -0.000000027600 -367.100829684021 -0.000000018761 -367.100829684921 -0.000000000900 -367.100829684946 -0.000000000025 -367.100829684947 -0.000000000001 -367.100829684950 -0.000000000003 -367.100829685 15 3.651663908857e+02 -1.665663212531e+03 5.282769463389e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19671140. IVT= 56404 IEndB= 56404 NGot= 939524096 MDV= 920829128 LenX= 920829128 LenY= 920816587 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19672874. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.53D-15 1.39D-09 XBig12= 6.27D+01 1.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.53D-15 1.39D-09 XBig12= 5.37D+00 4.78D-01. 69 vectors produced by pass 2 Test12= 3.53D-15 1.39D-09 XBig12= 8.10D-03 1.19D-02. 69 vectors produced by pass 3 Test12= 3.53D-15 1.39D-09 XBig12= 9.22D-07 9.78D-05. 22 vectors produced by pass 4 Test12= 3.53D-15 1.39D-09 XBig12= 4.24D-11 6.27D-07. 2 vectors produced by pass 5 Test12= 3.53D-15 1.39D-09 XBig12= 1.23D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 300 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.817 -0.649 82.963 1.311 -1.509 67.029 114.886 -1.712 117.680 0.635 -3.545 110.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT569.900S 2017-12-21T09:45:40.000+01:00 -18.74383 -13.97392 -9.92795 -9.91828 -9.89879 -9.89031 -9.87984 -9.87909 -0.90829 -0.79929 -0.72359 -0.66121 -0.62554 -0.56483 -0.54915 -0.49150 -0.44136 -0.43522 -0.40902 -0.40580 -0.38706 -0.36151 -0.35927 -0.34820 -0.32306 -0.31236 -0.30887 -0.28689 -0.27476 -0.27098 -0.25464 -0.20224 -0.17683 0.05239 0.06035 0.08233 0.09043 0.10163 0.12264 0.13037 0.13482 0.15047 0.16148 0.16338 0.16636 0.17187 0.17978 0.18287 0.19276 0.20701 0.21009 0.22150 0.23556 0.24901 0.25497 0.27377 0.29032 0.31407 0.32725 0.33892 0.34766 0.36039 0.36968 0.40477 0.41221 0.43096 0.44476 0.45353 0.47099 0.49605 0.51665 0.53420 0.55281 0.58994 0.62999 0.67991 0.74115 0.78089 0.80686 0.85578 0.89585 0.90949 0.94081 0.95028 0.97733 0.98828 1.01340 1.01916 1.04936 1.06604 1.08675 1.09949 1.12706 1.16204 1.18183 1.19667 1.25828 1.30949 1.33293 1.38703 1.46112 1.66673 22.46912 22.55115 22.60427 22.65081 22.66875 22.68541 31.46870 41.50368 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 O N C C C C C C H H H H H H H H H H H H H H H -0.443633 -0.581027 0.000157 -0.427278 -0.394446 -0.436331 -0.339861 -0.707545 0.181832 0.218843 0.219058 0.199270 0.191028 0.201195 0.189388 0.191077 0.220020 0.209481 0.214827 0.228395 0.276799 0.259694 0.329057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.114577 -0.044534 0.181989 0.010623 -0.004147 -0.045747 0.071236 -0.054842 0.00000 -1.32451356e+00 -4.69885449e-01 6.95974758e-02 7.68172169e+01 -6.48675308e-01 8.29634881e+01 1.31083211e+00 -1.50896149e+00 6.70292500e+01 -20.8370 -14.1029 -8.4233 0.0006 0.0011 0.0011 43.0645 63.0790 94.6632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9564 62.9109 94.4856 147.2135 186.5771 196.2422 226.7434 240.3032 293.3903 325.6826 362.0288 398.3096 477.2164 541.3599 629.2764 760.6163 786.3341 817.0427 919.4087 921.6288 943.2633 991.1346 1019.3430 1034.8062 1041.4047 1087.6588 1101.0498 1143.4530 1171.6156 1187.8369 1239.7108 1265.5706 1281.3719 1299.3638 1300.0599 1336.8759 1351.0795 1361.3370 1374.1192 1381.4373 1390.0019 1455.7517 1474.0609 1475.9634 1480.0738 1487.2436 1490.8510 1637.4172 2875.0777 2928.0516 2958.3591 2964.9332 2976.5203 2982.3466 3009.1887 3019.9656 3039.7860 3069.2009 3074.1902 3077.1852 3451.2835 3552.2774 3577.6798 2.5915 2.7689 2.3373 1.6097 2.0589 2.3404 1.2590 1.3873 2.3486 1.2561 2.6226 3.5508 2.2391 2.4832 1.2762 1.2070 1.4094 1.8745 1.9515 1.6086 2.6334 2.3073 1.7046 1.5911 1.9809 2.0235 1.8933 1.7497 1.8484 1.6516 1.3003 1.1884 1.2262 1.1407 1.2706 1.3980 1.4387 1.3344 1.4168 1.2749 1.2190 1.0840 1.0621 1.0761 1.0529 1.0851 1.0722 1.0934 1.0717 1.0815 1.0675 1.0604 1.0372 1.0617 1.0972 1.0915 1.0965 1.0995 1.0979 1.0994 1.0451 1.0659 1.0971 0.0028 0.0065 0.0123 0.0206 0.0422 0.0531 0.0381 0.0472 0.1191 0.0785 0.2025 0.3319 0.3004 0.4288 0.2977 0.4114 0.5134 0.7373 0.9719 0.8050 1.3805 1.3354 1.0436 1.0039 1.2658 1.4104 1.3523 1.3479 1.4949 1.3730 1.1774 1.1214 1.1862 1.1347 1.2653 1.4721 1.5474 1.4570 1.5761 1.4335 1.3876 1.3535 1.3597 1.3812 1.3589 1.4141 1.4041 1.7271 5.2192 5.4631 5.5045 5.4925 5.4144 5.5636 5.8535 5.8654 5.9697 6.1023 6.1132 6.1338 7.3347 7.9248 8.2739 2.1816 2.0161 1.2060 0.9415 4.4001 0.8628 20.5250 1.4093 11.2537 116.5264 50.8988 9.0889 13.0367 1.1305 198.5435 11.4986 9.3969 9.0401 3.3019 0.2897 66.4624 26.9664 20.2024 16.8687 1.3855 15.6277 24.0875 1.1307 7.6188 7.2662 1.8648 2.5919 6.1883 5.3469 1.9953 2.6970 0.5902 2.6860 8.8881 21.9796 12.0321 9.2719 2.1335 7.3002 12.4263 11.3380 4.8494 42.8132 107.1309 31.9435 28.7813 70.7210 25.4072 42.0659 8.4709 74.8877 23.1560 49.7959 71.6126 37.9513 1.0855 5.1040 0.5760 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.08 0.02 0.22 -0.02 -0.11 -0.02 0.05 0.04 -0.01 0.07 0.03 -0.04 0.04 0.02 -0.02 0.06 0.03 -0.06 -0.18 -0.01 -0.03 0.07 -0.02 -0.01 0.06 0.04 0.04 0.20 -0.12 -0.02 0.16 0.20 -0.06 0.03 0.01 -0.04 0.03 0.04 -0.16 0.22 -0.07 -0.10 -0.01 0.22 -0.09 -0.37 0.17 -0.08 -0.28 -0.24 0.01 0.07 0.00 -0.08 0.05 -0.02 -0.02 0.09 -0.07 0.22 0.02 -0.18 0.34 -0.18 -0.02 -0.02 0.01 0.17 0.02 0.24 0.04 -0.06 -0.03 -0.05 -0.03 -0.03 0.02 -0.03 -0.05 0.00 -0.03 -0.02 0.05 -0.06 0.00 0.00 -0.04 -0.09 -0.01 0.21 -0.06 -0.04 -0.02 -0.05 0.03 -0.01 -0.01 -0.05 -0.02 -0.02 0.05 -0.18 -0.07 -0.03 -0.05 0.08 0.21 -0.07 0.02 -0.02 -0.06 0.02 0.02 0.07 -0.31 0.13 -0.23 -0.16 -0.20 0.41 -0.03 0.06 0.15 -0.04 0.00 0.24 -0.13 -0.27 -0.09 -0.01 -0.07 -0.04 -0.05 -0.03 0.19 0.31 0.17 -0.08 -0.06 -0.01 0.10 -0.06 -0.05 -0.05 0.00 0.05 -0.05 0.01 0.05 -0.04 -0.02 0.02 -0.02 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