Gaussian 09 GINC-KIMIK2028 CBGUSER 000008011 EM64L-G09RevD.01 16-Apr-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 66.0382 0 1 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.2,4.1/rA:10ON1CCC2HHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s4;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2286.inp" -scrdir="/scratch/" chk=000008011.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008011 1 2 3 4 5 6 7 8 9 10 16 14 12 12 12 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 4 4 3 10 5 4 6 7 5 8 9 1.4224 0.9725 1.1602 1.5222 1.0944 1.0949 1.4705 1.0953 1.0963 estimate D2E/DX2|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 3 1 1 1 4 4 6 3 3 3 5 5 8 1 3 3 3 3 3 3 4 4 4 4 4 4 10 4 6 7 6 7 7 5 8 9 8 9 9 107.5234 109.6203 108.6603 107.925 110.9762 111.2267 108.3427 111.4569 109.5914 109.5729 109.9531 108.6169 107.5619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A14 A15 2 2 5 5 4 4 1 1 -1 -2 180.0984 estimate D2E/DX2|estimate D2E/DX2 180.0497 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 10 10 10 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 7 5 8 9 5 8 9 5 8 9 -60.558 60.8763 178.1568 -59.2929 178.7635 60.9584 -179.3233 58.7332 -59.0719 59.981 -61.9625 -179.7676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 810 LenP2D= 3296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 5.59D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.01304 0.04741 0.05348 0.05950 0.06077 0.06159 0.07928 0.12146 0.14047 0.15677 0.16227 0.17659 0.21546 0.22743 0.31249 0.33965 0.34119 0.34162 0.34468 0.35161 0.45408 0.52535 1.18404 RFO step: Lambda=-2.83035676D-08. 1 2 0.00052136 0.00000032 0.00000037 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.75763 1.87214 2.25404 2.93624 2.09870 2.08062 2.78248 2.09371 2.09337 1.91952 1.97702 1.95168 1.82697 1.88597 1.92227 1.89849 1.97882 1.90158 1.92168 1.89357 1.89916 1.86547 3.14526 3.13501 -1.08445 1.05172 3.10423 -1.05776 3.11500 1.07443 3.05312 0.94270 -1.09788 0.98151 -1.12891 3.11369 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 -0.00009 -0.00005 0.00000 -0.00004 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00003 0.00001 0.00002 0.00004 0.00009 0.00001 -0.00001 0.00012 0.00004 -0.00021 0.00002 -0.00003 0.00003 0.00021 -0.00002 -0.00005 -0.00002 0.00000 0.00005 0.00010 -0.00009 0.00002 -0.00010 -0.00141 -0.00150 -0.00153 -0.00052 -0.00054 -0.00042 -0.00043 -0.00045 -0.00033 -0.00054 -0.00057 -0.00045 0.00006 -0.00004 0.00000 0.00003 0.00004 0.00009 0.00001 -0.00002 0.00013 0.00004 -0.00020 0.00003 -0.00006 0.00006 0.00022 -0.00004 -0.00005 0.00001 0.00000 0.00005 0.00009 -0.00010 -0.00006 -0.00020 -0.00146 -0.00151 -0.00158 -0.00048 -0.00051 -0.00040 -0.00042 -0.00045 -0.00034 -0.00054 -0.00057 -0.00046 2.75769 1.87210 2.25404 2.93627 2.09874 2.08071 2.78249 2.09370 2.09350 1.91956 1.97682 1.95172 1.82691 1.88603 1.92249 1.89845 1.97876 1.90159 1.92168 1.89362 1.89925 1.86537 3.14520 3.13481 -1.08592 1.05022 3.10265 -1.05823 3.11450 1.07403 3.05270 0.94224 -1.09822 0.98098 -1.12948 3.11324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000017 0.002164 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.424634e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 4 4 3 10 5 4 6 7 5 8 9 1.4593 0.9907 1.1928 1.5538 1.1106 1.101 1.4724 1.1079 1.1078 -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 3 1 1 1 4 4 6 3 3 3 5 5 8 1 3 3 3 3 3 3 4 4 4 4 4 4 10 4 6 7 6 7 7 5 8 9 8 9 9 109.9804 113.2748 111.8233 104.6777 108.058 110.138 108.7757 113.3778 108.9524 110.1041 108.4937 108.8139 106.8834 -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 A14 2 5 4 1 -1 180.2101 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 10 10 10 1 1 1 6 6 6 7 7 1 1 1 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 7 5 8 9 5 8 9 5 8 -62.1346 60.2594 177.8593 -60.6049 178.4765 61.5601 174.9312 54.0126 -62.9038 56.2365 -64.682 -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 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.2,4.1/rA:10ON1CCC2HHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s4;s1;/rC:;;;;;;;;;; 0.000000 3.636389 0.000000 1.422367 3.489068 0.000000 2.407145 2.630705 1.522223 0.000000 2.869773 1.160183 2.473312 1.470523 0.000000 2.053543 4.507968 1.094428 2.169724 3.424363 0.000000 2.044653 3.583851 1.094918 2.173224 2.748064 1.775059 0.000000 3.350681 3.175526 2.152863 1.095254 2.112168 2.493704 2.518269 0.000000 2.668627 3.156272 2.153423 1.096322 2.096113 2.496094 3.072901 1.768086 0.000000 0.972493 3.960178 1.949831 2.562265 3.154593 2.294521 2.843918 3.550163 2.400096 0.000000 10.9638929 3.3575060 2.8152121 -0.96623 -0.85115 -0.74025 -0.61601 -0.50548 -0.45738 -0.43891 -0.42010 -0.37735 -0.30944 -0.30107 -0.29913 -0.28787 -0.23875 -0.00978 -0.00176 0.03787 0.07307 0.10373 0.11372 0.14043 0.15518 0.17713 0.19722 0.20181 0.25064 0.30226 0.31247 0.32973 0.33730 0.36432 0.37880 0.42820 0.47488 0.59552 0.61973 0.62722 0.65672 0.75970 0.81740 0.85452 0.88795 0.93599 0.98568 1.06666 1.08346 1.10030 1.24092 1.30401 1.60155 22.39683 22.53185 22.61472 31.49203 41.46061 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 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 -18.77446 -14.01092 -9.96939 -9.95532 -9.94711 -0.96623 -0.85115 -0.74025 -0.61601 -0.50548 -0.45738 -0.43891 -0.42010 -0.37735 -0.30944 -0.30107 -0.29913 -0.28787 -0.23875 -0.00978 -0.00176 0.03787 0.07307 0.10373 0.11372 0.14043 0.15518 0.17713 0.19722 0.20181 0.25064 0.30226 0.31247 0.32973 0.33730 0.36432 0.37880 0.42820 0.47488 0.59552 0.61973 0.62722 0.65672 0.75970 0.81740 0.85452 0.88795 0.93599 0.98568 1.06666 1.08346 1.10030 1.24092 1.30401 1.60155 22.39683 22.53185 22.61472 31.49203 41.46061 0.58056 0.00000 0.00000 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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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13230 0.85953 0.94703 0.89158 1.34877 1.08686 1.02674 0.52899 0.35194 0.22825 1.16037 0.82965 0.95017 0.72511 1.00029 0.91006 0.82975 0.17569 0.19467 0.21024 1.17435 0.81432 0.74711 0.58628 0.90710 0.76946 0.93833 0.12587 0.06929 0.18340 1.17422 0.81423 0.73275 0.61904 0.85272 0.91933 0.94250 0.05239 0.17993 0.18814 1.17462 0.81390 0.78456 0.29823 0.89813 0.84253 0.79322 0.13738 0.16554 0.20163 0.52156 0.26603 0.51717 0.24353 0.50729 0.24246 0.50995 0.24206 0.49964 0.16186 -3.1975 3.7726 -1.4812 5.1624 -36.4365 -30.9439 -25.8478 -0.3149 1.7088 1.3334 -5.3605 0.1322 5.2283 -0.3149 1.7088 1.3334 -9.2764 1.7334 -1.6468 4.0984 8.6336 -5.4087 -2.8439 -2.9393 -0.9241 -1.9991 -422.8950 -123.5910 -47.2244 5.4502 5.8815 0.9799 2.9338 3.5836 0.8570 -93.4677 -65.2740 -28.0794 5.6300 2.5525 4.7370 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.2,4.1/rA:10ON1CCC2HHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s4;s1;/rC:;;;;;;;;;; 0.000000 3.840248 0.000000 1.459274 3.578596 0.000000 2.517067 2.665197 1.553789 0.000000 3.035536 1.192786 2.529404 1.472425 0.000000 2.137243 4.580617 1.110583 2.171972 3.456348 0.000000 2.038607 3.629742 1.101014 2.191905 2.770934 1.797987 0.000000 3.450334 3.192057 2.181751 1.107945 2.104879 2.451672 2.548840 0.000000 2.803022 3.201151 2.196514 1.107765 2.108844 2.527733 3.106984 1.779772 0.000000 0.990691 4.205809 2.024581 2.734679 3.368124 2.421650 2.880309 3.717807 2.610151 0.000000 10.8146494 3.0885246 2.6133419 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 809 LenP2D= 3276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 5.82D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -246.834645062169 -246.823167309273 0.011477752896 -246.908072549860 -0.084905240587 -246.918125423204 -0.010052873344 -246.934829072935 -0.016703649731 -246.935628770432 -0.000799697497 -246.935645017842 -0.000016247410 -246.935645512885 -0.000000495043 -246.935658678311 -0.000013165425 -246.935658696494 -0.000000018183 -246.935658699828 -0.000000003334 -246.935658700905 -0.000000001077 -246.935658702616 -0.000000001711 -246.935658702629 -0.000000000013 -246.935658702631 -0.000000000002 -246.935658702632 -0.000000000001 -246.935658703 16 2.460709845721e+02 -8.925364430959e+02 2.418719675412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 939524096 MDV= 937818642 LenX= 937818642 LenY= 937814601 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25798742e+00 1.48426433e+00 -5.82751287e-01 1 2 3 4 5 6 7 8 9 10 8 7 6 6 6 1 1 1 1 1 -0.003768988 -0.027283738 0.008050800 0.058699572 -0.040867063 0.010136644 -0.004562532 0.006695461 0.006709471 0.007866907 0.003640062 0.002412453 -0.055191211 0.042544181 -0.009915806 -0.004755335 0.013062358 0.001215576 0.001121851 -0.002955476 0.003347412 0.004067796 0.006991228 0.001887424 -0.000049597 0.002174138 -0.007244445 -0.003428464 -0.004001152 -0.016599529 0.058699572 0.019860659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -246.941761558737 -246.941893749488 -0.000132190750 -246.941894276305 -0.000000526817 -246.941893865652 0.000000410652 -246.941895769798 -0.000001904146 -246.941896026963 -0.000000257165 -246.941896027546 -0.000000000583 -246.941896027633 -0.000000000087 -246.941896027634 -0.000000000001 -246.941896028 9 2.457158301840e+02 -8.845558277980e+02 2.381291421013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 939524096 MDV= 937818642 LenX= 937818642 LenY= 937814601 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= 1830 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 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 -18.778985 -14.016679 -9.975743 -9.960050 -9.952670 -0.948612 -0.839057 -0.736223 -0.614959 -0.500583 -0.452882 -0.433274 -0.412905 -0.373261 -0.306546 -0.302333 -0.294275 -0.287353 -0.240446 -0.019356 -0.012575 0.027024 0.068914 0.094502 0.110244 0.131132 0.150540 0.176007 0.184921 0.193992 0.254972 0.299298 0.303987 0.312735 0.330726 0.359047 0.376244 0.425004 0.470515 0.593504 0.609664 0.627475 0.653490 0.749940 0.808953 0.828068 0.874222 0.921874 0.970619 1.052686 1.058361 1.081504 1.235223 1.296576 1.583107 22.385747 22.519543 22.605465 31.478908 41.450064 29.119017 22.047944 15.960807 15.957014 15.950447 2.535864 2.219108 1.578527 1.604584 1.405718 1.278743 1.301415 1.335202 1.316888 1.843456 1.886398 1.454985 1.823674 2.238125 1.698497 1.710071 1.565435 1.514656 1.595785 1.210112 1.493939 1.261057 1.048652 1.439485 1.635469 1.168151 1.408165 1.897324 1.935728 1.824225 1.843577 1.196457 1.541664 1.352138 2.111305 2.101125 2.408571 2.423425 2.717122 3.381338 3.610281 3.189597 3.290505 2.510960 2.829548 2.644767 2.727651 2.652392 3.932351 4.767165 57.416828 57.397828 57.383011 80.061626 105.853478 2.457158301840D+02 PT169.800S 2017-04-16T02:23:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N C C C H H H H H -0.401990 0.013995 -0.315492 -0.475229 -0.109736 0.212411 0.239291 0.250253 0.247995 0.338502 0.00000 -0.94861 -0.83906 -0.73622 -0.61496 -0.50058 -0.45288 -0.43327 -0.41291 -0.37326 -0.30655 -0.30233 -0.29428 -0.28735 -0.24045 -0.01936 -0.01258 0.02702 0.06891 0.09450 0.11024 0.13113 0.15054 0.17601 0.18492 0.19399 0.25497 0.29930 0.30399 0.31274 0.33073 0.35905 0.37624 0.42500 0.47052 0.59350 0.60966 0.62747 0.65349 0.74994 0.80895 0.82807 0.87422 0.92187 0.97062 1.05269 1.05836 1.08150 1.23522 1.29658 1.58311 22.38575 22.51954 22.60546 31.47891 41.45006 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 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 -18.77898 -14.01668 -9.97574 -9.96005 -9.95267 -0.94861 -0.83906 -0.73622 -0.61496 -0.50058 -0.45288 -0.43327 -0.41291 -0.37326 -0.30655 -0.30233 -0.29428 -0.28735 -0.24045 -0.01936 -0.01258 0.02702 0.06891 0.09450 0.11024 0.13113 0.15054 0.17601 0.18492 0.19399 0.25497 0.29930 0.30399 0.31274 0.33073 0.35905 0.37624 0.42500 0.47052 0.59350 0.60966 0.62747 0.65349 0.74994 0.80895 0.82807 0.87422 0.92187 0.97062 1.05269 1.05836 1.08150 1.23522 1.29658 1.58311 22.38575 22.51954 22.60546 31.47891 41.45006 0.58058 0.00000 0.00000 0.00000 0.00000 -0.12610 0.00770 0.03133 0.02574 0.01199 -0.00065 -0.02596 -0.01086 -0.00985 0.03131 0.01022 0.00980 0.03158 -0.00075 -0.01228 0.00152 0.05350 0.01939 0.01517 0.00168 -0.00355 0.00402 -0.00021 0.00162 0.01425 0.00673 -0.01926 0.01491 0.00668 0.00113 0.00342 0.01079 -0.01207 0.00048 0.01182 0.00033 0.00956 0.00407 0.00622 -0.01572 0.02193 -0.00131 -0.00681 0.04765 -0.03131 0.01969 0.01974 -0.01067 0.01740 0.13686 -0.00259 -0.00182 -0.00106 -0.00176 -1.73055 0.45931 0.00001 0.00003 0.00002 0.00000 -0.16754 0.01024 0.04182 0.03443 0.01613 -0.00080 -0.03489 -0.01453 -0.01320 0.04202 0.01369 0.01311 0.04245 -0.00082 -0.01644 0.00243 0.07091 0.02555 0.01966 0.00167 -0.00398 0.00491 -0.00013 0.00272 0.01862 0.00954 -0.02671 0.02283 0.01006 0.00265 0.00460 0.01418 -0.01557 0.00060 0.01744 -0.00097 0.01411 0.00464 0.00842 -0.02485 0.03380 0.00044 -0.01128 0.07216 -0.05065 0.03103 0.03100 -0.01699 0.02859 0.22985 0.00059 0.00045 0.00020 0.00121 1.88303 0.00842 -0.00007 -0.00012 -0.00018 0.00001 0.48268 -0.02968 -0.12278 -0.10239 -0.04930 0.00167 0.10565 0.04244 0.04007 -0.12541 -0.04083 -0.03799 -0.12809 -0.00142 0.04616 -0.01589 -0.17937 -0.06438 -0.04112 0.01132 -0.00986 -0.00351 -0.00392 -0.01923 -0.04295 -0.03743 0.09745 -0.13645 -0.05799 -0.03862 -0.01552 -0.02891 0.02663 -0.00104 -0.08178 0.03666 -0.06522 0.01312 -0.02542 0.17074 -0.19750 -0.06664 0.10039 -0.41743 0.36666 -0.21015 -0.20848 0.11312 -0.22450 -1.98851 0.00837 0.00485 0.00757 0.00514 -0.43505 -0.00603 0.00016 0.00144 -0.00007 -0.00030 0.40241 -0.02462 -0.12173 -0.11183 -0.04570 0.00598 0.12751 0.06367 0.03254 -0.16707 -0.04886 -0.06416 -0.16468 0.03082 0.17120 0.04982 -0.92586 -0.29172 -0.30186 -0.13662 0.22676 -0.12949 0.01141 0.06366 -0.27556 -0.06709 0.16312 0.30606 0.14684 0.28445 0.01889 -0.38443 0.38287 -0.00709 -0.16475 -0.15823 -0.15163 -0.21051 -0.13277 -0.28935 -0.13075 0.47487 -0.50250 0.52628 -0.35317 0.32656 0.25424 0.11109 0.31556 3.34758 -0.03058 -0.07008 0.00577 -0.01325 0.44506 0.00002 0.00001 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13237 0.85948 0.94994 0.90329 1.33338 1.06722 1.03276 0.52888 0.36137 0.25003 1.16045 0.82961 0.95522 0.74825 0.98978 0.89018 0.82583 0.18384 0.20723 0.22241 1.17443 0.81434 0.74557 0.60635 0.88499 0.76621 0.92473 0.12881 0.07198 0.18002 1.17426 0.81426 0.73055 0.63130 0.84430 0.91009 0.93861 0.05477 0.16621 0.18758 1.17467 0.81392 0.78947 0.31014 0.89303 0.82628 0.78139 0.12952 0.16998 0.20883 0.51410 0.28016 0.51395 0.24829 0.50181 0.25093 0.50457 0.24663 0.48922 0.17225 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N C C C H H H H H -0.418720 -0.012786 -0.297428 -0.451936 -0.097225 0.205747 0.237761 0.247259 0.248799 0.338528 0.00000 -1.28742583e+00 1.43768257e+00 -6.20318795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2723 3.6542 -1.5767 5.1524 -37.1594 -30.6144 -26.0201 -0.3653 1.8997 1.5253 -5.8948 0.6502 5.2445 -0.3653 1.8997 1.5253 -11.8364 1.1214 -2.1994 3.6097 7.9991 -6.8886 -3.5517 -3.4067 -1.4111 -2.6663 -462.0070 -126.1343 -47.4895 -0.0769 5.9038 -4.9110 3.7187 2.1106 1.0385 -97.8045 -69.7171 -28.1627 7.6580 2.7842 3.8545 0 -246.941896 8.242E-9 2.042E-5 -4.3826027,0.4834332,3.8991694,-0.271622,1.4123442,1.1340298 C01 [X(C3H5N1O1)] -1.2874258 1.4376826 -0.6203188 @ 0.000048348 -0.000014413 -0.000034292 0.000011439 -0.000009678 0.000002236 0.000009829 0.000029565 0.000007138 0.000011281 -0.000011005 0.000022628 -0.000004551 -0.000008470 -0.000003536 -0.000010244 0.000014145 0.000000437 -0.000020733 -0.000012358 0.000037158 -0.000003183 -0.000001274 -0.000016556 -0.000009791 0.000012686 -0.000044317 -0.000032396 0.000000802 0.000029104 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.2,4.1/rA:10ON1CCC2HHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s4;s1;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000008011 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H5NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 66.0382 0 1 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.2,4.1/rA:10ON1CCC2HHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s4;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18113.inp" -scrdir="/scratch/" chk=000008011-Freq.chk nprocshared=12 mem=21GB #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 000008011 1 2 3 4 5 6 7 8 9 10 16 14 12 12 12 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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 (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| 0.000065 0.000026 0.006737 0.001749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.127130e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 153.7689327453 60 140 60 19 19 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.2,4.1/rA:10ON1CCC2HHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s4;s1;/rC:;;;;;;;;;; 0.000000 3.840249 0.000000 1.459274 3.578597 0.000000 2.517068 2.665198 1.553789 0.000000 3.035536 1.192787 2.529404 1.472425 0.000000 2.137243 4.580618 1.110584 2.171972 3.456348 0.000000 2.038608 3.629743 1.101015 2.191905 2.770933 1.797988 0.000000 3.450334 3.192058 2.181751 1.107945 2.104879 2.451672 2.548840 0.000000 2.803023 3.201151 2.196514 1.107765 2.108844 2.527733 3.106985 1.779772 0.000000 0.990691 4.205809 2.024581 2.734679 3.368125 2.421650 2.880309 3.717807 2.610151 0.000000 C3H5NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.2,4.1/rA:10ON1CCC2HHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s4;s1;/rC:;;;;;;;;;; 10.8146441 3.0885239 2.6133409 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= 820 NPrTT= 4215 LenC2= 809 LenP2D= 3276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 5.82D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -246.847262115774 -246.824060734581 0.023201381193 -246.910930287705 -0.086869553125 -246.920750472435 -0.009820184729 -246.940874293896 -0.020123821461 -246.941903699923 -0.001029406027 -246.941922843837 -0.000019143914 -246.941923458408 -0.000000614570 -246.941909230445 0.000014227963 -246.941909236841 -0.000000006396 -246.941909246610 -0.000000009769 -246.941909248904 -0.000000002294 -246.941909252129 -0.000000003225 -246.941909252175 -0.000000000047 -246.941909252178 -0.000000000002 -246.941909252177 0.000000000000 -246.941909252 16 2.457157562649e+02 -8.845556686889e+02 2.381290704265e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587697. IVT= 30550 IEndB= 30550 NGot= 2818572288 MDV= 2816866374 LenX= 2816866374 LenY= 2816862333 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= 1830 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558539. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.36D-15 3.03D-09 XBig12= 5.64D+01 3.15D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.36D-15 3.03D-09 XBig12= 5.71D+01 1.78D+00. 30 vectors produced by pass 2 Test12= 2.36D-15 3.03D-09 XBig12= 2.46D-01 1.12D-01. 30 vectors produced by pass 3 Test12= 2.36D-15 3.03D-09 XBig12= 1.19D-04 1.90D-03. 16 vectors produced by pass 4 Test12= 2.36D-15 3.03D-09 XBig12= 1.31D-08 2.67D-05. 3 vectors produced by pass 5 Test12= 2.36D-15 3.03D-09 XBig12= 3.38D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 139 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.608 6.661 37.520 2.338 0.446 31.905 78.263 22.174 66.773 7.740 3.263 48.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT72.500S 2017-04-16T02:23:31.000+02:00 -18.77899 -14.01668 -9.97575 -9.96006 -9.95267 -0.94861 -0.83906 -0.73622 -0.61496 -0.50058 -0.45288 -0.43328 -0.41291 -0.37326 -0.30655 -0.30233 -0.29428 -0.28735 -0.24045 -0.01936 -0.01258 0.02702 0.06891 0.09450 0.11024 0.13113 0.15053 0.17601 0.18492 0.19399 0.25497 0.29929 0.30398 0.31273 0.33071 0.35905 0.37621 0.42500 0.47052 0.59350 0.60965 0.62747 0.65349 0.74995 0.80895 0.82805 0.87422 0.92187 0.97063 1.05268 1.05836 1.08150 1.23523 1.29658 1.58312 22.38574 22.51954 22.60546 31.47891 41.45006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N C C C H H H H H -0.418695 -0.012778 -0.297399 -0.452092 -0.097201 0.205744 0.237755 0.247287 0.248843 0.338535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N C C C -0.080160 -0.012778 0.146100 0.044038 -0.097201 0.00000 1.21643505e+00 1.48958347e+00 6.40822578e-01 4.56077195e+01 6.66108074e+00 3.75203933e+01 2.33828224e+00 4.46108396e-01 3.19046137e+01 0.0011 0.0012 0.0014 4.5410 7.1168 21.2274 106.9306 190.9349 327.8277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 106.9047 190.9331 327.8169 359.9570 377.5586 569.7559 813.5993 843.5031 986.6521 1018.9936 1042.3155 1147.9217 1230.3963 1319.5869 1338.3054 1381.1517 1438.6645 1470.9871 2206.0048 2968.1743 2991.0896 3043.3374 3101.6300 3561.6604 4.0950 2.8098 1.1512 6.1272 2.6168 3.3932 3.4613 2.1401 2.2180 1.8130 3.9136 1.1432 1.1612 1.3487 1.2675 1.2006 1.0865 1.0786 12.4285 1.0681 1.0603 1.1002 1.0962 1.0664 0.0276 0.0604 0.0729 0.4678 0.2198 0.6490 1.3499 0.8971 1.2722 1.1092 2.5051 0.8875 1.0357 1.3837 1.3376 1.3494 1.3249 1.3751 35.6353 5.5440 5.5890 6.0037 6.2131 7.9702 1.2620 8.0539 155.6964 16.1125 0.1224 20.2196 2.0376 9.9386 65.7015 22.3058 26.6331 23.4055 5.1686 3.7277 7.8404 15.7420 16.9148 4.2739 7.6868 61.5641 23.2577 7.8130 19.7233 6.4331 8 7 6 6 6 1 1 1 1 1 0.29 0.08 0.07 -0.22 0.17 -0.07 -0.04 -0.08 -0.08 -0.01 -0.16 0.06 -0.09 -0.03 0.01 -0.15 0.08 -0.35 -0.21 -0.28 -0.02 0.01 -0.10 0.20 0.06 -0.30 0.07 0.51 0.30 0.01 0.10 -0.01 -0.06 -0.18 0.05 0.15 0.14 0.07 0.12 -0.03 -0.05 -0.12 -0.03 -0.08 -0.11 0.07 0.09 0.49 0.45 0.29 0.04 -0.04 -0.09 -0.23 -0.19 0.05 -0.11 -0.36 -0.26 0.04 0.04 0.04 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.06 0.02 -0.02 0.02 0.02 -0.02 0.05 -0.03 0.01 -0.12 -0.06 -0.07 -0.04 -0.01 0.00 0.09 0.10 -0.07 0.01 -0.94 -0.11 0.22 -0.28 0.12 0.10 -0.11 0.16 0.01 0.08 0.14 -0.12 0.11 -0.14 0.00 0.28 -0.36 -0.02 0.14 0.07 -0.10 0.10 0.11 -0.12 -0.26 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