Gaussian 09 GINC-KIMIK2062 CBGUSER 000080654 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:19O1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s4;s4;s5;s6;s7;s8;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26228.inp" -scrdir="/scratch/" chk=000080654.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 4 10 17 4 5 6 11 12 7 13 8 14 9 15 9 16 18 19 1.2243 1.4637 1.3666 1.0157 1.4916 1.3948 1.3948 1.0966 1.096 1.3949 1.0866 1.3949 1.0868 1.3948 1.0862 1.3948 1.0861 1.0861 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 4 4 5 2 2 2 3 3 11 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 17 17 5 6 6 3 11 12 11 12 12 7 13 13 8 14 14 9 15 15 9 16 16 8 18 18 2 19 19 122.6598 118.238 119.0939 119.9897 120.0112 119.9991 112.3843 108.9235 107.0878 110.5721 110.8188 106.8369 119.9984 120.8191 119.1824 119.9978 120.7183 119.2839 120.0067 120.0046 119.9887 120.0074 120.0054 119.9872 119.9906 120.0008 120.0086 128.6012 120.9634 110.4351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 17 17 17 4 4 17 17 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 5 5 15 15 6 6 16 16 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 4 4 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 11 12 3 11 12 1 19 1 19 2 11 12 2 11 12 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 8 18 8 18 7 18 7 18 90.0094 -32.8739 -148.0707 -88.9312 148.1855 32.9887 -0.0145 -179.8341 178.9173 -0.9022 -90.0172 31.9341 150.2088 89.9972 -148.0515 -29.7768 179.995 -0.1357 -0.0193 179.85 -179.9989 -0.1154 0.0154 179.899 0.0099 179.9723 -179.8615 0.1008 -0.0021 179.9669 -179.8873 0.0817 0.0034 179.9971 -179.959 0.0348 -0.0073 179.999 -179.9763 0.0299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 15813 LenC2= 2960 LenP2D= 10778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 9.81D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00121 0.00730 0.01649 0.02062 0.02146 0.02151 0.02157 0.02159 0.02160 0.02166 0.02191 0.02256 0.05326 0.06649 0.08280 0.10166 0.13947 0.14982 0.15931 0.15978 0.16002 0.16009 0.16099 0.16224 0.21490 0.21960 0.22012 0.22501 0.22779 0.23718 0.24862 0.33044 0.33932 0.34154 0.34551 0.35221 0.35257 0.35261 0.35270 0.35725 0.37655 0.42300 0.42612 0.45232 0.45662 0.46459 0.46734 0.49513 0.52836 0.77189 RFO step: Lambda=-7.61784299D-09. 1 2 0.00076620 0.00000027 0.00000020 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.38679 2.79035 2.61164 1.93197 2.88156 2.68185 2.67655 2.09037 2.09214 2.66733 2.07225 2.67322 2.07396 2.67548 2.07087 2.67035 2.07075 2.07058 2.10542 2.14264 2.06504 2.07502 2.10229 2.10483 2.07598 1.96860 1.83854 1.91648 1.94143 1.91935 1.87586 2.10344 2.08337 2.09637 2.10587 2.08691 2.09041 2.09782 2.09209 2.09326 2.09513 2.09263 2.09543 2.08814 2.09740 2.09765 2.17934 2.14605 1.95780 2.15442 0.03364 -1.98146 -0.95305 -3.07383 1.19425 0.00581 -3.13167 3.11309 -0.02438 -0.96927 1.09213 -3.11497 2.18699 -2.03480 0.04129 -3.12697 0.00962 0.00020 3.13679 3.12522 -0.01404 -0.00193 -3.14119 0.00086 3.13664 -3.13569 0.00009 0.00261 -3.14074 -3.14132 -0.00148 -0.00020 3.14059 -3.13598 0.00482 -0.00152 3.14087 -3.14136 0.00104 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00009 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00006 0.00005 -0.00001 -0.00006 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00008 -0.00007 0.00011 0.00008 0.00008 0.00049 0.00046 0.00047 0.00028 0.00020 -0.00011 -0.00019 -0.00120 -0.00113 -0.00124 -0.00123 -0.00115 -0.00126 0.00002 0.00014 0.00004 0.00017 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00003 -0.00014 -0.00016 -0.00003 0.00000 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00003 0.00003 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00014 -0.00009 -0.00012 0.00004 0.00009 0.00007 0.00004 0.00003 -0.00015 -0.00015 -0.00004 -0.00010 -0.00004 -0.00005 -0.00011 -0.00005 -0.00004 -0.00007 -0.00002 -0.00005 0.00007 0.00003 0.00006 0.00001 -0.00007 0.00005 -0.00004 0.00008 0.00000 -0.00004 0.00004 0.00000 0.00012 0.00004 0.00001 -0.00007 -0.00009 -0.00001 -0.00005 0.00004 -0.00005 -0.00009 0.00012 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00009 -0.00007 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00008 -0.00008 -0.00003 -0.00001 -0.00004 0.00054 0.00055 0.00053 0.00032 0.00023 -0.00025 -0.00034 -0.00124 -0.00122 -0.00128 -0.00128 -0.00126 -0.00132 -0.00002 0.00008 0.00002 0.00011 0.00007 0.00006 0.00004 0.00002 -0.00008 0.00001 -0.00018 -0.00008 -0.00002 -0.00004 -0.00001 -0.00003 0.00009 0.00003 0.00000 -0.00006 -0.00004 0.00002 -0.00002 0.00004 2.38675 2.79026 2.61176 1.93198 2.88160 2.68186 2.67656 2.09038 2.09215 2.66732 2.07226 2.67323 2.07397 2.67549 2.07087 2.67035 2.07075 2.07058 2.10542 2.14260 2.06512 2.07495 2.10232 2.10482 2.07596 1.96861 1.83857 1.91652 1.94139 1.91932 1.87585 2.10344 2.08334 2.09639 2.10588 2.08690 2.09040 2.09783 2.09208 2.09326 2.09512 2.09261 2.09545 2.08813 2.09738 2.09767 2.17933 2.14613 1.95772 2.15439 0.03363 -1.98150 -0.95251 -3.07328 1.19478 0.00612 -3.13144 3.11284 -0.02472 -0.97051 1.09091 -3.11624 2.18571 -2.03606 0.03997 -3.12699 0.00969 0.00022 3.13690 3.12529 -0.01398 -0.00190 -3.14117 0.00078 3.13666 -3.13587 0.00001 0.00259 -3.14078 -3.14133 -0.00151 -0.00010 3.14062 -3.13598 0.00475 -0.00157 3.14089 -3.14138 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.002590 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369686e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 4 10 17 4 5 6 11 12 7 13 8 14 9 15 9 16 18 19 1.263 1.4766 1.382 1.0224 1.5249 1.4192 1.4164 1.1062 1.1071 1.4115 1.0966 1.4146 1.0975 1.4158 1.0959 1.4131 1.0958 1.0957 1.1141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 10 4 4 5 2 2 2 3 3 11 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 17 17 5 6 6 3 11 12 11 12 12 7 13 13 8 14 14 9 15 15 9 16 16 8 18 18 2 19 19 122.7641 118.3178 118.8899 120.4521 120.5979 118.9448 112.7927 105.3406 109.806 111.2355 109.9706 107.4789 120.5181 119.3683 120.1129 120.6572 119.571 119.7717 120.1963 119.868 119.9349 120.0419 119.8989 120.0591 119.6416 120.172 120.1863 124.8667 122.9594 112.1735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 10 10 10 17 17 17 4 4 17 17 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 5 5 15 15 6 6 16 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 4 4 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 11 12 3 11 12 1 19 1 19 2 11 12 2 11 12 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 8 18 8 18 7 18 7 123.4393 1.9275 -113.5294 -54.6058 -176.1176 68.4255 0.3327 -179.4314 178.3671 -1.397 -55.5349 62.5747 -178.4744 125.3052 -116.5852 2.3657 -179.1624 0.551 0.0113 179.7247 179.0617 -0.8045 -0.1108 -179.977 0.0495 179.7165 -179.6618 0.0052 0.1497 -179.951 -179.9844 -0.0851 -0.0114 179.9427 -179.6782 0.2759 -0.0873 179.9586 -179.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 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-0.81531 0.50363 -0.13560 -0.32551 0.70848 -0.03975 0.02259 -0.00334 0.01209 0.00061 0.00972 0.00051 0.00024 0.01208 -0.00015 -0.00050 -0.00004 -0.00035 -0.00031 0.00089 -0.00088 0.00063 0.00222 0.00219 0.00163 -0.00034 0.00010 -0.00243 -0.00616 0.00154 -0.00065 -0.00935 -0.00401 0.00395 0.00892 -0.01472 -0.06283 0.02098 0.03989 0.05123 -0.09430 0.01069 -0.02035 0.09052 0.03544 -0.01252 -0.16172 0.02126 0.00628 0.00192 0.01444 -0.00838 -0.00961 0.00529 0.01509 0.04135 0.24979 -0.66951 -0.04456 -0.14750 -0.57997 -0.06639 0.45140 0.48439 -0.04192 0.05814 0.11746 -0.08300 -0.21796 1.19699 0.50711 -0.04531 0.29531 -0.44533 0.10591 0.28486 -0.11744 -0.15129 -0.30075 -0.46617 -0.75911 2.27458 1.92979 -0.52844 0.39078 0.78059 -0.04646 0.01904 0.22257 -0.09929 -0.22613 0.05680 0.05669 -0.30232 -0.83114 -2.13724 3.05850 -0.62771 0.41535 -0.21413 0.79702 -0.58468 0.14294 -0.18102 -0.23369 0.47364 0.36858 -0.29908 0.65520 0.51142 0.85116 0.41165 -0.76307 -0.00731 -1.32656 0.99192 -1.55488 0.73145 3.10507 -1.71216 0.42720 0.89392 -2.25421 0.23025 -0.08719 0.03190 -0.11887 -0.00417 -0.08258 0.04939 -0.01341 -0.03060 0.01980 0.00613 -0.00024 -0.00018 -0.00065 -0.00008 -0.00011 -0.00006 -0.00006 -0.00008 -0.00009 -0.00010 0.03585 0.01250 -0.00738 -0.02933 -0.00102 -0.05785 0.06266 -0.07410 0.00990 -0.16433 0.07390 -0.10233 -0.02822 0.10157 -0.01378 0.02129 0.08522 0.03262 -0.02136 0.02523 0.01264 -0.00737 -0.02141 -0.01265 0.00925 -0.16063 0.02187 -0.00286 0.00215 0.00703 0.03073 0.04196 0.00864 -0.10254 -0.00516 0.02867 -0.00422 0.00847 -0.02225 -0.02235 -0.00401 -0.02410 0.02186 -0.00734 -0.02259 -0.02551 0.03202 -0.02798 -0.08507 0.03532 -0.02594 0.00863 -0.02116 -0.11810 -0.03578 0.06873 -0.14197 -0.05962 0.02712 0.02265 -0.14907 -0.02021 0.02934 0.01240 -0.10668 0.01714 0.03154 -0.02601 0.00785 0.01430 -0.03622 0.00871 0.00103 -0.00039 0.01929 -0.00901 -0.08590 0.05387 0.17051 0.13796 0.26679 -0.09080 0.07241 -0.01987 -0.22533 0.20846 0.47547 -0.07511 -1.06416 -0.49437 0.29518 -0.02791 -0.22667 -0.37240 0.02356 -0.07055 0.03052 0.35644 0.01694 0.03684 -0.00002 0.00289 -0.00064 -0.00031 -0.00162 0.00067 0.01069 0.01932 0.00085 0.00026 0.00231 0.00109 0.00056 0.00022 0.00043 0.00042 0.00052 0.00089 -0.00139 0.00595 -0.00940 -0.00347 -0.00105 -0.00362 0.01072 -0.02102 0.00307 -0.06253 0.02797 -0.04736 -0.00933 0.05565 -0.00717 0.01578 0.10926 0.04787 -0.03553 0.02490 0.02149 -0.01084 -0.04408 -0.02704 0.00914 -0.29070 0.06170 -0.01022 0.01170 0.08920 0.22796 0.13180 0.05503 -0.87027 -0.05880 0.33275 0.08153 0.02325 -0.39732 -0.67631 -0.17631 -0.42618 0.31367 -0.10853 -0.39835 -0.02465 0.35023 -0.03417 -0.82596 0.98438 -0.77054 0.14664 0.46007 -1.07989 -0.92449 0.84301 -1.69795 -0.23745 0.29491 0.13689 -1.04091 -0.45405 0.45644 -0.20273 -0.51008 -0.48036 -0.17313 -0.36931 -0.42172 -0.29050 -0.56228 0.12407 -0.10594 -0.04921 0.40066 0.80325 -0.62925 0.45586 -0.42064 0.91677 -1.26280 0.39127 -0.34889 0.76472 0.58203 -1.29618 -1.24439 -0.41251 2.30994 1.15459 -0.43152 0.11064 0.63559 0.91011 -0.14166 -0.05631 -0.16824 -1.42632 -0.07787 -0.10352 0.01234 -0.01991 -0.01328 0.01681 0.01957 -0.00068 -0.01811 -0.09621 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85926 0.97247 0.84194 1.17316 1.06859 1.15924 0.41277 0.24936 0.37120 1.15919 0.83118 0.83500 0.64585 1.06626 1.00828 1.04169 0.28862 0.15007 0.25059 1.17435 0.81399 0.76122 0.32489 0.89366 0.92719 0.79242 -0.14342 -0.21844 0.15679 1.17422 0.81420 0.72898 0.71913 0.86222 0.97083 0.84892 0.08145 0.28010 0.13350 1.17436 0.81402 0.75542 0.53748 0.92324 0.93029 0.77920 0.12677 0.10759 0.23220 1.17436 0.81405 0.75325 0.52576 0.91090 0.93590 0.78866 0.06599 0.20766 0.22832 1.17438 0.81411 0.75712 0.50603 0.90647 0.94497 0.77289 0.00087 0.14805 0.20878 1.17438 0.81413 0.75672 0.50082 0.91618 0.93021 0.77924 0.09594 0.03513 0.22814 1.17438 0.81414 0.75656 0.51321 0.92441 0.92061 0.77981 0.14689 -0.01304 0.22146 1.17448 0.81438 0.79744 0.32152 0.82712 0.84477 0.87409 0.15642 0.08682 0.15791 0.51190 0.22795 0.51848 0.25406 0.51689 0.21235 0.52177 0.24595 0.52027 0.24548 0.52088 0.24868 0.49858 0.19473 0.52044 0.24497 0.52028 0.31957 -1.3841 -3.6419 -0.8205 3.9815 -60.4155 -54.0431 -58.6752 -10.5118 -0.9632 2.0623 -2.7042 3.6681 -0.9639 -10.5118 -0.9632 2.0623 -35.1238 -6.5179 0.4204 -12.7739 -23.8029 -20.5651 11.8672 -0.8998 -1.5860 2.3130 -1537.6777 -393.7790 -155.7281 -71.6806 -8.6299 -23.8434 8.5257 -8.5714 -1.7405 -338.6381 -273.3953 -98.2551 11.3661 -1.6857 1.2036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,7,8,5,6,4,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:19O1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s4;s4;s5;s6;s7;s8;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.345419 0.000000 4.059594 2.500007 0.000000 2.910426 1.476591 1.524857 0.000000 4.233060 3.065225 1.419176 2.555934 0.000000 5.366287 3.632892 1.416367 2.555378 2.442493 0.000000 5.612238 4.402117 2.457805 3.855364 1.411489 2.821517 0.000000 6.513554 4.818814 2.459775 3.858507 2.824622 1.414609 2.445461 0.000000 6.619815 5.132863 2.844261 4.369034 2.450927 2.449377 1.415805 1.413091 0.000000 1.263037 1.382020 3.612888 2.509792 3.859670 4.880745 5.230142 6.027426 6.175518 0.000000 2.397230 2.065958 2.184195 1.106175 2.897013 3.267766 4.221438 4.487152 4.872704 2.519246 0.000000 3.595975 2.124582 2.168882 1.107113 3.464203 2.630407 4.626401 4.042937 4.860548 3.187515 1.784654 0.000000 3.562574 2.886469 2.177844 2.753298 1.096587 3.435250 2.178969 3.921198 3.444955 3.297998 2.848738 3.821412 0.000000 5.663722 3.887880 2.178264 2.757531 3.437935 1.097493 3.919007 2.178854 3.442007 5.174604 3.495455 2.366338 4.342564 0.000000 6.066434 5.104823 3.448552 4.730367 2.175732 3.917362 1.095856 3.438990 2.180337 5.744227 4.985778 5.595222 2.507394 5.014853 0.000000 7.496704 5.731874 3.449703 4.732951 3.920407 2.178821 3.440209 1.095793 2.179177 6.993733 5.381479 4.721656 5.016981 2.505787 4.346840 0.000000 3.237156 1.022353 2.799067 2.158175 3.337760 3.716893 4.509105 4.800796 5.131989 2.078562 2.990855 2.581795 3.291263 3.949832 5.210978 5.651356 0.000000 7.659480 6.197163 3.939964 5.464725 3.443852 3.443403 2.182758 2.180466 1.095703 7.219068 5.947037 5.935719 4.350348 4.347927 2.513358 2.512902 6.146817 0.000000 2.089911 2.076906 4.432065 3.454953 4.561452 5.658844 5.846248 6.741958 6.824442 1.114140 3.614007 4.058177 3.943236 5.959588 6.268264 7.699528 2.300617 7.827015 0.000000 3.5941935 0.6757366 0.6049422 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 15813 LenC2= 2941 LenP2D= 10631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.05D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.450901618381 -439.372683466949 0.078218151433 -439.577882384321 -0.205198917373 -439.587672583681 -0.009790199360 -439.642294240620 -0.054621656939 -439.646534941641 -0.004240701021 -439.646850620684 -0.000315679043 -439.646916052605 -0.000065431921 -439.646916884868 -0.000000832263 -439.646890285927 0.000026598941 -439.646890359834 -0.000000073908 -439.646890359247 0.000000000587 -439.646890387357 -0.000000028109 -439.646890393237 -0.000000005881 -439.646890393318 -0.000000000080 -439.646890393336 -0.000000000019 -439.646890393337 0.000000000000 -439.646890393 17 4.380774385344e+02 -1.992703929646e+03 6.309878259785e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688813. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.44536823e-01 -1.43283290e+00 -3.22802231e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003511210 0.045629007 0.031617265 0.000484404 -0.002212236 0.006996523 0.004623351 -0.002798581 0.005186350 0.007389009 -0.006880720 0.007308399 0.001913867 0.012077475 0.003236113 -0.004110558 -0.007971377 -0.002827149 -0.001905642 0.010753534 0.000044866 -0.008044972 -0.008153134 -0.004766100 -0.012005457 0.004383235 -0.003864440 0.009097027 -0.036278282 -0.033370955 0.004090110 0.004196425 0.001165489 -0.001382688 -0.005890526 0.002914626 0.006499495 0.001796387 0.001753242 0.002513074 -0.007059498 0.000962846 -0.001231172 0.006358201 0.000400334 -0.004944354 -0.004232313 -0.002014110 0.000832094 -0.002245394 -0.004223661 -0.006191259 0.002150138 -0.001764662 0.005884881 -0.003622340 -0.008754976 0.045629007 0.011114160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.655515335138 -439.655538757638 -0.000023422500 -439.655538059400 0.000000698237 -439.655538924655 -0.000000865254 -439.655538932038 -0.000000007383 -439.655538935896 -0.000000003858 -439.655538936127 -0.000000000232 -439.655538936165 -0.000000000037 -439.655538936177 -0.000000000012 -439.655538936 9 4.374461879601e+02 -1.966527002536e+03 6.182143721666e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685982. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738486 -14.035842 -9.997651 -9.943676 -9.923577 -9.913795 -9.913461 -9.913012 -9.912621 -9.910906 -0.946839 -0.851676 -0.782618 -0.705474 -0.680812 -0.638508 -0.554659 -0.551067 -0.538260 -0.493050 -0.463308 -0.425794 -0.417059 -0.405890 -0.385520 -0.379209 -0.363050 -0.346473 -0.341439 -0.324816 -0.310413 -0.304909 -0.236821 -0.233507 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1.290686 1.203363 1.339785 2.184202 1.433124 1.087421 1.453980 1.369028 1.432401 1.142036 1.841244 2.188241 1.432596 1.421534 2.060232 1.271715 1.620472 1.186010 1.303200 1.463576 1.136718 1.300808 1.341096 1.368235 1.200474 1.263921 1.124633 1.310176 0.870456 1.191703 1.205317 1.385050 1.267441 1.372281 1.672505 1.874059 1.874343 1.599176 1.785320 2.034010 1.793700 1.368825 1.523568 1.861029 1.639840 1.678226 1.867228 1.794072 2.025960 2.144120 1.916997 1.935040 2.403899 3.100156 2.177125 2.201474 2.613015 2.380888 2.568383 1.921703 2.675463 2.607408 2.653092 2.397576 2.631771 2.998186 2.640600 2.910498 2.877043 2.957001 2.902340 2.970237 2.886018 2.809487 2.772770 2.689049 2.604418 2.616287 3.082177 2.679660 2.682182 3.155100 2.901515 4.912409 57.409589 57.397037 57.410653 57.406138 57.400921 57.385915 57.396099 57.381256 80.076108 105.849703 4.374461879601D+02 PT1024.900S 2017-06-11T21:28:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.240471 -0.276731 0.517359 -0.613545 -0.380570 -0.404839 -0.233679 -0.230882 -0.238434 -0.054955 0.260148 0.227456 0.270755 0.232274 0.234243 0.230446 0.306690 0.234589 0.160143 0.00000 -9.91379 -9.91346 -9.91301 -9.91262 -9.91091 -0.94684 -0.85168 -0.78262 -0.70547 -0.68081 -0.63851 -0.55466 -0.55107 -0.53826 -0.49305 -0.46331 -0.42579 -0.41706 -0.40589 -0.38552 -0.37921 -0.36305 -0.34647 -0.34144 -0.32482 -0.31041 -0.30491 -0.23682 -0.23351 -0.21940 -0.20540 -0.04790 -0.04514 -0.02699 0.05705 0.08238 0.09101 0.10150 0.11506 0.12523 0.13140 0.14559 0.14808 0.15145 0.17353 0.17918 0.19669 0.21275 0.22892 0.24884 0.26635 0.27305 0.28975 0.29324 0.30852 0.32057 0.33504 0.33959 0.35070 0.35613 0.36516 0.37379 0.38331 0.38619 0.40274 0.41082 0.41542 0.42685 0.44962 0.47630 0.48512 0.50528 0.52066 0.57174 0.58899 0.60964 0.61781 0.62785 0.65178 0.68561 0.71726 0.74514 0.76442 0.78187 0.82179 0.87959 0.90083 0.91118 0.93103 0.95988 1.00684 1.02194 1.04998 1.07161 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2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85921 0.97515 0.86060 1.21836 1.07055 1.08147 0.42615 0.38517 0.25704 1.15922 0.83120 0.83387 0.66539 1.00931 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-0.218714 -0.215105 -0.240237 -0.043219 0.269731 0.229688 0.248456 0.231576 0.228482 0.227895 0.305707 0.230780 0.169980 0.00000 -9.74420188e-01 -6.60042471e-01 -1.17687056e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4767 -1.6777 -2.9913 4.2304 -65.6837 -53.6246 -61.2689 -4.3849 -9.6604 -2.1435 -5.4913 6.5678 -1.0765 -4.3849 -9.6604 -2.1435 -79.7966 13.4341 -16.8569 -12.0881 -9.0459 -48.5479 3.3498 0.9815 -5.0688 -1.8696 -1980.2506 -344.8545 -145.4363 -39.1878 -187.9800 4.7693 7.9578 -82.1416 21.9106 -368.2132 -369.4699 -92.3119 -19.2753 -21.1766 -7.3723 0 -439.6555389 5.305E-9 1.608E-5 -4.0826521,4.8830061,-0.800354,-3.2600903,-7.1823064,-1.5936226 C01 [X(C8H9N1O1)] -0.9744202 -0.6600425 -1.1768706 @ -0.000006641 -0.000010633 -0.000016903 -0.000060873 -0.000052184 0.000014457 0.000001835 0.000015337 -0.000001045 0.000038979 0.000005017 -0.000025745 -0.000008096 0.000000779 0.000003083 -0.000007988 0.000000586 -0.000001102 -0.000003341 -0.000003389 0.000005523 0.000001662 0.000002199 0.000005050 0.000001773 0.000002390 -0.000006657 0.000045882 0.000038097 0.000028012 -0.000001871 0.000006066 0.000006278 -0.000005139 -0.000000514 0.000007146 0.000004369 -0.000002297 -0.000007937 -0.000000832 -0.000001004 0.000004698 0.000002542 0.000002480 -0.000005457 -0.000000544 -0.000000602 0.000003434 0.000004360 0.000003844 -0.000006874 -0.000000055 0.000004055 -0.000000970 -0.000006021 -0.000010228 -0.000004992 126.0917 AuxInfo=1/0/N:9,7,8,5,6,4,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:19O1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s4;s4;s5;s6;s7;s8;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000080654 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:19O1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s4;s4;s5;s6;s7;s8;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4212.inp" -scrdir="/scratch/" chk=000080654-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 000080654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000079 0.000022 0.087075 0.033354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.593569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.2109082989 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,7,8,5,6,4,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:19O1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s4;s4;s5;s6;s7;s8;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.345419 0.000000 4.059593 2.500007 0.000000 2.910426 1.476591 1.524856 0.000000 4.233060 3.065226 1.419177 2.555934 0.000000 5.366286 3.632891 1.416367 2.555378 2.442493 0.000000 5.612237 4.402117 2.457805 3.855364 1.411488 2.821516 0.000000 6.513554 4.818814 2.459776 3.858507 2.824622 1.414609 2.445461 0.000000 6.619815 5.132863 2.844262 4.369034 2.450927 2.449377 1.415805 1.413091 0.000000 1.263037 1.382021 3.612888 2.509793 3.859671 4.880745 5.230142 6.027426 6.175519 0.000000 2.397230 2.065957 2.184194 1.106174 2.897014 3.267766 4.221438 4.487152 4.872704 2.519246 0.000000 3.595975 2.124582 2.168881 1.107113 3.464203 2.630406 4.626400 4.042936 4.860548 3.187515 1.784653 0.000000 3.562574 2.886468 2.177844 2.753297 1.096588 3.435250 2.178969 3.921199 3.444955 3.297998 2.848738 3.821411 0.000000 5.663722 3.887880 2.178264 2.757531 3.437935 1.097493 3.919007 2.178854 3.442008 5.174604 3.495454 2.366338 4.342564 0.000000 6.066434 5.104823 3.448553 4.730367 2.175732 3.917362 1.095856 3.438990 2.180336 5.744228 4.985778 5.595222 2.507394 5.014853 0.000000 7.496704 5.731874 3.449704 4.732951 3.920407 2.178821 3.440209 1.095793 2.179177 6.993734 5.381479 4.721656 5.016981 2.505788 4.346840 0.000000 3.237156 1.022354 2.799066 2.158175 3.337760 3.716893 4.509105 4.800796 5.131989 2.078563 2.990854 2.581794 3.291263 3.949831 5.210978 5.651356 0.000000 7.659479 6.197163 3.939964 5.464725 3.443851 3.443403 2.182758 2.180466 1.095703 7.219068 5.947037 5.935719 4.350348 4.347927 2.513357 2.512902 6.146816 0.000000 2.089911 2.076906 4.432065 3.454953 4.561453 5.658844 5.846248 6.741958 6.824442 1.114140 3.614007 4.058177 3.943235 5.959588 6.268265 7.699528 2.300618 7.827015 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,7,8,5,6,4,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:19O1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s4;s4;s5;s6;s7;s8;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 3.5941936 0.6757366 0.6049422 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= 15813 LenC2= 2941 LenP2D= 10631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.05D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.468356323551 -439.348705594944 0.119650728607 -439.585293478635 -0.236587883691 -439.611495009958 -0.026201531323 -439.651307403418 -0.039812393460 -439.655264216825 -0.003956813407 -439.655492462002 -0.000228245177 -439.655545677008 -0.000053215006 -439.655547160869 -0.000001483861 -439.655536114283 0.000011046586 -439.655535968946 0.000000145338 -439.655536195621 -0.000000226676 -439.655536209614 -0.000000013993 -439.655536223533 -0.000000013918 -439.655536223712 -0.000000000179 -439.655536223719 -0.000000000007 -439.655536223724 -0.000000000005 -439.655536224 17 4.374462074408e+02 -1.966526962609e+03 6.182143106453e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25686178. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25680885. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.30D+02 6.96D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 4.86D+01 1.66D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 1.94D-01 8.42D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 7.35D-05 1.34D-03. 36 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 1.65D-08 1.54D-05. 3 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 1.07D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 3.82D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.135 -5.964 90.897 5.401 0.406 55.895 223.786 -18.655 184.009 25.329 -5.771 100.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT483.300S 2017-06-11T21:33:32.000+02:00 -18.73849 -14.03584 -9.99765 -9.94368 -9.92358 -9.91380 -9.91346 -9.91301 -9.91262 -9.91091 -0.94684 -0.85168 -0.78261 -0.70548 -0.68081 -0.63851 -0.55466 -0.55107 -0.53826 -0.49305 -0.46330 -0.42580 -0.41706 -0.40589 -0.38552 -0.37921 -0.36305 -0.34647 -0.34144 -0.32482 -0.31041 -0.30491 -0.23682 -0.23351 -0.21940 -0.20540 -0.04790 -0.04514 -0.02699 0.05705 0.08237 0.09101 0.10150 0.11505 0.12523 0.13140 0.14559 0.14808 0.15145 0.17353 0.17916 0.19668 0.21273 0.22891 0.24884 0.26633 0.27304 0.28974 0.29323 0.30852 0.32055 0.33502 0.33958 0.35070 0.35613 0.36515 0.37379 0.38331 0.38620 0.40274 0.41081 0.41544 0.42686 0.44961 0.47631 0.48513 0.50528 0.52066 0.57174 0.58900 0.60965 0.61782 0.62784 0.65185 0.68560 0.71726 0.74514 0.76441 0.78188 0.82178 0.87960 0.90083 0.91118 0.93103 0.95988 1.00686 1.02194 1.04999 1.07159 1.10496 1.12975 1.15639 1.21242 1.23846 1.30863 1.35188 1.47052 1.63080 22.28787 22.39196 22.52130 22.54792 22.60735 22.64872 22.67247 22.76795 31.42466 41.51343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.266246 -0.304253 0.476755 -0.529667 -0.365124 -0.436526 -0.218749 -0.215101 -0.240204 -0.043209 0.269727 0.229696 0.248455 0.231584 0.228509 0.227897 0.305711 0.230774 0.169970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.266246 0.001459 0.476755 -0.030244 -0.116669 -0.204943 0.009760 0.012796 -0.009430 0.126761 0.00000 1.05577495e+00 -5.32221883e-01 1.17136812e+00 1.28134770e+02 -5.96380160e+00 9.08966573e+01 5.40090795e+00 4.05785931e-01 5.58949007e+01 -14.9650 -8.0030 -0.0009 -0.0008 -0.0003 7.3832 22.1241 35.8834 123.9240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6982 35.7161 123.9199 210.9977 264.1361 316.1194 386.2829 403.5112 477.2736 580.9259 609.9345 616.0744 704.7746 717.4848 759.0466 820.7728 856.2726 917.5824 943.8883 964.0937 979.0723 990.0129 996.9907 1015.1258 1026.1219 1087.0870 1173.0620 1183.6152 1188.9912 1213.2653 1227.4122 1317.7066 1347.9587 1364.7721 1385.9989 1441.2188 1469.7464 1475.5902 1486.5376 1595.3354 1614.3929 1637.6829 2936.3703 2989.1775 3048.3751 3116.3190 3124.5242 3136.3138 3147.5274 3164.5811 3540.4687 5.8170 4.2836 3.3723 6.2804 3.0388 3.0448 2.6581 2.8069 3.5436 2.5728 1.4081 6.3314 2.0117 3.3333 1.8527 3.7099 1.2473 1.3853 3.0644 1.6045 1.3925 6.0945 1.3408 2.3070 2.1934 1.5551 1.0544 1.8797 1.2030 2.2840 1.3070 1.3352 1.3648 1.2377 5.8286 2.1405 1.4528 1.4682 1.8084 6.0619 6.0327 5.7641 1.0866 1.0614 1.1003 1.0873 1.0862 1.0913 1.0962 1.1015 1.0784 0.0016 0.0032 0.0305 0.1647 0.1249 0.1793 0.2337 0.2693 0.4756 0.5116 0.3086 1.4159 0.5887 1.0110 0.6289 1.4725 0.5388 0.6872 1.6085 0.8787 0.7865 3.5194 0.7852 1.4007 1.3607 1.0828 0.8549 1.5515 1.0020 1.9809 1.1601 1.3660 1.4611 1.3582 6.5969 2.6196 1.8490 1.8835 2.3545 9.0900 9.2636 9.1083 5.5201 5.5877 6.0239 6.2215 6.2479 6.3245 6.3983 6.4995 7.9643 7.0853 3.9354 7.6720 13.0321 13.6781 21.4101 12.0601 0.4433 15.1962 13.5455 115.5042 0.6571 40.9151 13.8147 49.1278 8.4106 0.1797 2.2766 11.3007 3.1763 0.0321 0.1582 0.4506 3.4328 7.3426 16.2012 0.1361 34.5727 4.6482 2.1271 46.5488 4.8708 8.0904 14.1704 2.0917 21.6089 114.1182 30.2444 16.1854 0.4594 10.1752 284.1418 121.8681 30.6798 10.6752 8.9829 0.8388 11.7825 38.8907 20.3223 16.1952 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.22 0.31 0.10 -0.02 -0.25 -0.02 -0.03 -0.06 -0.05 0.00 -0.11 -0.07 -0.09 -0.04 -0.17 0.00 -0.01 0.10 -0.12 0.03 -0.13 -0.02 0.06 0.14 -0.08 0.07 0.03 0.10 -0.02 0.06 -0.03 -0.05 -0.04 0.05 -0.11 -0.16 -0.11 -0.08 -0.29 0.05 -0.02 0.18 -0.16 0.04 -0.22 0.00 0.09 0.26 -0.08 -0.46 -0.04 -0.11 0.12 0.06 0.08 -0.15 0.09 0.18 0.07 -0.14 -0.05 0.00 0.07 -0.02 -0.07 0.11 0.00 -0.14 0.18 -0.09 -0.07 0.18 0.04 -0.02 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