Gaussian 09 GINC-KIMIK2023 CBGUSER 000136919 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.01850639999998 0 1 AuxInfo=1/0/N:9,1,2,7,8,3,5,4,6/E:(2,3)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9FFO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3954.inp" -scrdir="/scratch/" chk=000136919.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 000136919 1 2 3 4 5 6 7 8 9 19 19 16 16 16 16 14 14 12 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1 1 0 0 0 0 2 2 0 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 1 2 3 4 5 6 7 8 9 9 7 8 7 8 9 9 1.3433 1.3435 1.2377 1.2376 1.2375 1.2378 1.4778 1.4778 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 3 3 5 4 4 6 1 1 1 2 2 7 7 7 7 8 8 8 9 9 9 9 9 9 5 9 9 6 9 9 2 7 8 7 8 8 125.4198 117.2838 117.2931 125.4185 117.2941 117.2841 111.4141 108.5694 108.5723 108.5698 108.5623 111.1702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 1 2 8 1 2 8 1 2 7 1 2 7 -29.3642 -150.641 90.0035 150.0146 28.7378 -90.6177 -150.6386 -29.3646 89.9955 29.9842 151.2582 -89.3817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 100 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 9 9 9 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= 1485 NPrTT= 8190 LenC2= 1416 LenP2D= 5477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.54D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00662 0.00663 0.05919 0.06495 0.08315 0.08610 0.14159 0.14937 0.19792 0.24575 0.25000 0.25001 0.25013 0.26442 0.34906 0.46003 0.56451 0.75014 0.87950 0.87971 0.88084 RFO step: Lambda=-2.19429930D-05 EMin= 6.62416324D-03 1 2 3 0.00246514 0.00000334 0.00000000 0.00000382 0.00000176 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.60263 2.60233 2.40627 2.40605 2.40622 2.40610 3.01344 3.01325 2.25662 2.01296 2.01314 2.25696 2.01293 2.01277 1.94412 1.90950 1.90936 1.90955 1.90940 1.88082 -0.52038 -2.65462 1.55405 2.65088 0.51665 -1.55787 -2.65196 -0.51791 1.55670 0.52139 2.65544 -1.55314 -0.00104 -0.00099 -0.00060 -0.00047 -0.00058 -0.00049 0.00027 0.00033 0.00058 -0.00028 -0.00029 0.00048 -0.00024 -0.00023 0.00019 -0.00012 -0.00008 -0.00012 -0.00008 0.00019 0.00016 0.00007 0.00011 -0.00006 -0.00015 -0.00011 0.00010 0.00024 0.00017 -0.00025 -0.00011 -0.00018 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00317 -0.00308 -0.00153 -0.00141 -0.00150 -0.00144 0.00405 0.00429 0.00298 -0.00139 -0.00149 0.00264 -0.00127 -0.00118 0.00296 -0.00088 -0.00067 -0.00089 -0.00068 0.00008 0.00354 0.00101 0.00229 0.00039 -0.00214 -0.00087 0.00073 0.00353 0.00212 -0.00496 -0.00216 -0.00357 -0.00317 -0.00308 -0.00153 -0.00141 -0.00150 -0.00144 0.00405 0.00429 0.00298 -0.00140 -0.00149 0.00263 -0.00128 -0.00118 0.00296 -0.00088 -0.00067 -0.00089 -0.00068 0.00008 0.00354 0.00101 0.00229 0.00039 -0.00214 -0.00087 0.00074 0.00353 0.00212 -0.00497 -0.00217 -0.00358 2.59946 2.59926 2.40474 2.40464 2.40473 2.40466 3.01749 3.01754 2.25960 2.01156 2.01165 2.25959 2.01165 2.01159 1.94708 1.90861 1.90868 1.90865 1.90872 1.88090 -0.51685 -2.65361 1.55634 2.65126 0.51450 -1.55874 -2.65122 -0.51438 1.55883 0.51642 2.65326 -1.55672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001036 0.000380 0.005392 0.002465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097180e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 6 7 8 9 9 7 8 7 8 9 9 1.3773 1.3771 1.2733 1.2732 1.2733 1.2733 1.5946 1.5945 -DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 3 3 5 4 4 6 1 1 1 2 2 7 7 7 7 8 8 8 9 9 9 9 9 9 5 9 9 6 9 9 2 7 8 7 8 8 129.2948 115.3341 115.3444 129.314 115.3324 115.3231 111.3897 109.4062 109.398 109.4091 109.4007 107.7629 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 3 3 5 5 5 4 4 4 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 1 2 8 1 2 8 1 2 7 1 2 -29.8158 -152.0984 89.0405 151.8842 29.6016 -89.2595 -151.9461 -29.6741 89.1924 29.8734 152.1454 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 142.01850639999998 AuxInfo=1/0/N:9,1,2,7,8,3,5,4,6/E:(2,3)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9FFO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; 0.000000 2.219737 0.000000 2.550557 3.374829 0.000000 3.374727 2.550621 4.028201 0.000000 3.372343 2.547783 2.199759 3.381200 0.000000 2.553582 3.376944 3.367700 2.199860 4.028109 0.000000 2.291863 2.291970 1.237738 3.124012 1.237526 3.118775 0.000000 2.291912 2.291870 3.124025 1.237632 3.129190 1.237760 2.438209 0.000000 1.343330 1.343458 2.322210 2.322256 2.322148 2.322240 1.477758 1.477767 0.000000 2.3196817 1.5921774 1.4523840 -18.87258 -14.28664 -14.28650 -10.21938 -1.29891 -1.22546 -1.22205 -1.22162 -1.06331 -1.06209 -0.86505 -0.76827 -0.64607 -0.60343 -0.57473 -0.57105 -0.55558 -0.53813 -0.50833 -0.50384 -0.46803 -0.45628 -0.45597 -0.43935 -0.34373 -0.34132 -0.33652 -0.32089 -0.31069 -0.30317 -0.20196 -0.17795 -0.01486 0.01812 0.03069 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13101 0.86118 1.03823 0.88949 1.42724 1.19632 1.30402 0.46443 0.34519 0.40890 1.13101 0.86118 1.03827 0.88935 1.42723 1.18930 1.31097 0.46448 0.34104 0.41306 1.13274 0.85875 0.99732 0.91759 1.19063 1.00936 1.10084 0.35409 0.21123 0.33995 1.13274 0.85875 0.99725 0.91758 1.18876 1.01452 1.09774 0.35379 0.21413 0.33776 1.13274 0.85875 0.99728 0.91761 1.18866 1.01457 1.09777 0.35288 0.21399 0.33819 1.13274 0.85875 0.99728 0.91754 1.19081 1.00924 1.10086 0.35502 0.21128 0.33951 1.15951 0.83065 0.91011 0.50693 1.00026 0.97240 1.01813 0.20507 0.06499 0.26260 1.15951 0.83065 0.91012 0.50729 0.99993 0.97234 1.01831 0.20526 0.06483 0.26242 1.17449 0.81406 0.83502 0.12155 0.89131 0.73639 0.80114 0.05272 0.07069 0.05841 -0.0008 -0.0158 1.3058 1.3059 -53.1308 -54.9644 -47.9198 -0.0005 -0.0169 -0.0379 -1.1258 -2.9594 4.0852 -0.0005 -0.0169 -0.0379 -0.0078 -0.1121 1.1660 0.0135 -0.0432 11.5389 0.0118 0.0145 3.2312 -0.0005 -515.9999 -268.2364 -195.7288 -0.0024 -0.0245 0.0028 0.0473 -0.0248 -0.0738 -142.0950 -119.6050 -78.9383 -0.0864 0.0006 0.0003 0 0 0 0 0 0 0 0 0 142.01850639999998 AuxInfo=1/0/N:9,1,2,7,8,3,5,4,6/E:(2,3)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9FFO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; 0.000000 2.275224 0.000000 2.676328 3.521171 0.000000 3.520462 2.675281 4.135114 0.000000 3.520597 2.675475 2.301391 3.438259 0.000000 2.676087 3.520988 3.432945 2.301412 4.135268 0.000000 2.428822 2.428740 1.273342 3.236691 1.273318 3.234660 0.000000 2.428617 2.428532 3.235370 1.273229 3.237551 1.273251 2.576224 0.000000 1.377255 1.377096 2.429403 2.429202 2.429520 2.429098 1.594644 1.594545 0.000000 2.0860293 1.4706619 1.3690227 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= 89 89 89 89 89 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1485 NPrTT= 8190 LenC2= 1408 LenP2D= 5382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 7.29D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -646.778822788557 -646.839175817012 -0.060353028455 -647.242588293207 -0.403412476195 -647.156785781134 0.085802512073 -647.274575912216 -0.117790131083 -647.280265050277 -0.005689138061 -647.281207039380 -0.000941989102 -647.281513860124 -0.000306820745 -647.281516801950 -0.000002941826 -647.281525131419 -0.000008329469 -647.281579087413 -0.000053955993 -647.281578859989 0.000000227424 -647.281579184702 -0.000000324713 -647.281579125586 0.000000059115 -647.281579207310 -0.000000081724 -647.281579210533 -0.000000003223 -647.281579210558 -0.000000000025 -647.281579210678 -0.000000000121 -647.281579210676 0.000000000002 -647.281579211 19 6.459836537892e+02 -2.549433019071e+03 7.453562341178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341480. IVT= 43948 IEndB= 43948 NGot= 939524096 MDV= 931093589 LenX= 931093589 LenY= 931085048 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30451468e-04 -6.20487720e-03 5.13760091e-01 1 2 3 4 5 6 7 8 9 9 9 8 8 8 8 7 7 6 0.000081374 0.028596382 0.024533860 0.000089649 -0.028914089 0.023844258 0.013601179 0.056794580 -0.010827146 -0.014425105 -0.056676690 -0.011069470 0.014086869 -0.056749704 -0.011718730 -0.013970534 0.056809085 -0.010206450 0.014748986 0.000292771 -0.011555882 -0.013523970 0.000230875 -0.013066810 -0.000688448 -0.000383209 0.020066369 0.056809085 0.025881500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.303877019219 -647.303877105115 -0.000000085896 -647.303935563071 -0.000058457956 -647.303933958898 0.000001604173 -647.303935586442 -0.000001627545 -647.303935696553 -0.000000110110 -647.303935688297 0.000000008256 -647.303935708687 -0.000000020390 -647.303935709144 -0.000000000457 -647.303935709178 -0.000000000034 -647.303935709181 -0.000000000003 -647.303935709 11 6.449805700010e+02 -2.508816536963e+03 7.260279870128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341480. IVT= 43948 IEndB= 43948 NGot= 939524096 MDV= 931093589 LenX= 931093589 LenY= 931085048 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= 4095 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 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 -24.384419 -24.384388 -18.878603 -18.878595 -18.878589 -18.878581 -14.280788 -14.280781 -10.211006 -1.262813 -1.201960 -1.186554 -1.184936 -1.041749 -1.040348 -0.811185 -0.716151 -0.632689 -0.586642 -0.573347 -0.568196 -0.534400 -0.516860 -0.505931 -0.503315 -0.460318 -0.452897 -0.447658 -0.432841 -0.342006 -0.335658 -0.335591 -0.315013 -0.310537 -0.308193 -0.204535 -0.184846 -0.060737 -0.022639 -0.022085 0.002067 0.074343 0.075808 0.181039 0.202693 0.215781 0.219494 0.284167 0.306749 0.376512 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3.359681 3.281133 3.323692 3.386602 3.311606 3.928697 4.771856 5.070557 5.309080 5.327550 6.403923 6.383652 57.393607 80.083542 80.073968 105.851493 105.848162 105.839108 105.838265 135.433669 135.435122 6.449805700010D+02 PT257.800S 2017-07-10T14:36:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F O O O O N N C -0.066000 -0.065882 -0.112497 -0.113026 -0.112443 -0.113036 0.069337 0.069333 0.444214 0.00000 -18.87858 -14.28079 -14.28078 -10.21101 -1.26281 -1.20196 -1.18655 -1.18494 -1.04175 -1.04035 -0.81118 -0.71615 -0.63269 -0.58664 -0.57335 -0.56820 -0.53440 -0.51686 -0.50593 -0.50331 -0.46032 -0.45290 -0.44766 -0.43284 -0.34201 -0.33566 -0.33559 -0.31501 -0.31054 -0.30819 -0.20454 -0.18485 -0.06074 -0.02264 -0.02209 0.00207 0.07434 0.07581 0.18104 0.20269 0.21578 0.21949 0.28417 0.30675 0.37651 0.41653 0.42093 0.45100 0.46283 0.53495 0.53643 0.54441 0.55272 0.55862 0.62083 0.64180 0.68130 0.69354 0.69708 0.70117 0.72612 0.72908 0.82100 0.91635 0.93447 0.93931 1.01552 1.03593 1.07255 1.14157 1.50680 1.53846 1.64223 1.68873 1.85083 1.96417 22.18718 31.12487 31.18108 41.35550 41.38566 41.45610 41.48357 52.88777 52.91864 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 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 -24.38442 -24.38439 -18.87860 -18.87859 -18.87859 -18.87858 -14.28079 -14.28078 -10.21101 -1.26281 -1.20196 -1.18655 -1.18494 -1.04175 -1.04035 -0.81118 -0.71615 -0.63269 -0.58664 -0.57335 -0.56820 -0.53440 -0.51686 -0.50593 -0.50331 -0.46032 -0.45290 -0.44766 -0.43284 -0.34201 -0.33566 -0.33559 -0.31501 -0.31054 -0.30819 -0.20454 -0.18485 -0.06074 -0.02264 -0.02209 0.00207 0.07434 0.07581 0.18104 0.20269 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13106 0.86115 1.03974 0.89960 1.41692 1.19012 1.29802 0.47113 0.35894 0.41706 1.13106 0.86115 1.03975 0.89952 1.41691 1.18376 1.30444 0.47111 0.35534 0.42055 1.13284 0.85868 1.00429 0.92539 1.18285 0.96473 1.11566 0.36722 0.21133 0.35513 1.13284 0.85869 1.00427 0.92536 1.18250 0.96939 1.11145 0.36695 0.21389 0.35281 1.13284 0.85869 1.00428 0.92539 1.18216 0.96942 1.11168 0.36682 0.21393 0.35292 1.13284 0.85869 1.00427 0.92535 1.18322 0.96462 1.11548 0.36736 0.21124 0.35505 1.15973 0.83059 0.91123 0.57271 0.96793 0.94684 0.98577 0.22089 0.05234 0.26261 1.15973 0.83059 0.91123 0.57259 0.96793 0.94687 0.98586 0.22081 0.05233 0.26268 1.17484 0.81393 0.83002 0.24262 0.84630 0.69280 0.76353 0.06182 0.05748 0.05559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F O O O O N N C -0.083742 -0.083590 -0.118107 -0.118143 -0.118121 -0.118121 0.089363 0.089381 0.461079 0.00000 6.06707349e-05 -5.35069037e-03 5.06255527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.0136 1.2868 1.2868 -52.4508 -54.9215 -48.3643 0.0001 0.0015 -0.0541 -0.5386 -3.0093 3.5479 0.0001 0.0015 -0.0541 0.0092 -0.1004 1.5784 0.0025 -0.0816 11.2037 -0.0121 0.0339 3.2639 0.0001 -538.1510 -285.1882 -222.8497 0.0110 0.1065 0.0140 -0.1177 0.1106 -0.2471 -149.3239 -129.1096 -86.7784 -0.1510 0.0412 0.0031 0 -647.3039357 6.783E-9 6.583E-4 -0.4004466,-2.2373253,2.6377719,0.0000542,0.0010887,-0.0402447 C01 [X(C1F2N2O4)] 0.0000607 -0.0053507 0.5062555 @ 0.000023084 -0.000739232 -0.000751521 0.000023022 0.000721258 -0.000704636 -0.000365636 -0.000390206 0.000475924 0.000236134 0.000292226 0.000481626 -0.000367899 0.000364319 0.000474758 0.000234167 -0.000319083 0.000484208 0.000944134 0.000028209 -0.001127601 -0.000674794 0.000030023 -0.001240592 -0.000052212 0.000012487 0.001907833 142.01850639999998 AuxInfo=1/0/N:9,1,2,7,8,3,5,4,6/E:(2,3)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9FFO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000136919 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CF2N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.01850639999998 0 1 AuxInfo=1/0/N:9,1,2,7,8,3,5,4,6/E:(2,3)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9FFO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10023.inp" -scrdir="/scratch/" chk=000136919-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 000136919 1 2 3 4 5 6 7 8 9 19 19 16 16 16 16 14 14 12 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1 1 0 0 0 0 2 2 0 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| 0.001909 0.000659 0.008216 0.003213 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.083700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 490.5040550703 90 216 90 35 35 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 142.01850639999998 AuxInfo=1/0/N:9,1,2,7,8,3,5,4,6/E:(2,3)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9FFO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; 0.000000 2.275224 0.000000 2.676328 3.521171 0.000000 3.520462 2.675281 4.135114 0.000000 3.520596 2.675475 2.301391 3.438259 0.000000 2.676087 3.520988 3.432945 2.301412 4.135267 0.000000 2.428821 2.428739 1.273343 3.236691 1.273318 3.234660 0.000000 2.428616 2.428532 3.235369 1.273230 3.237550 1.273252 2.576224 0.000000 1.377255 1.377096 2.429403 2.429202 2.429519 2.429098 1.594644 1.594545 0.000000 CF2N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 142.01850639999998 AuxInfo=1/0/N:9,1,2,7,8,3,5,4,6/E:(2,3)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9FFO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; 2.0860292 1.4706623 1.3690229 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= 1485 NPrTT= 8190 LenC2= 1408 LenP2D= 5382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 7.29D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -646.757036783696 -646.765995537729 -0.008958754033 -647.218057891250 -0.452062353521 -647.066970887364 0.151087003886 -647.264301853007 -0.197330965642 -647.207456454365 0.056845398642 -647.293306834475 -0.085850380110 -647.300749304300 -0.007442469825 -647.303551362157 -0.002802057857 -647.303874338802 -0.000322976645 -647.303876234445 -0.000001895642 -647.303935663220 -0.000059428775 -647.303935344698 0.000000318522 -647.303935654348 -0.000000309650 -647.303935715416 -0.000000061068 -647.303935733595 -0.000000018179 -647.303935736822 -0.000000003226 -647.303935737189 -0.000000000367 -647.303935737223 -0.000000000034 -647.303935737227 -0.000000000004 -647.303935737 20 6.449805668150e+02 -2.508816557655e+03 7.260280000325e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341624. IVT= 44092 IEndB= 44092 NGot= 939524096 MDV= 931093445 LenX= 931093445 LenY= 931084904 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= 4095 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9304633. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 6.42D-15 3.33D-09 XBig12= 3.39D+02 1.23D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.42D-15 3.33D-09 XBig12= 3.81D+02 4.44D+00. 27 vectors produced by pass 2 Test12= 6.42D-15 3.33D-09 XBig12= 1.13D+00 3.72D-01. 27 vectors produced by pass 3 Test12= 6.42D-15 3.33D-09 XBig12= 2.01D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 6.42D-15 3.33D-09 XBig12= 2.62D-06 4.43D-04. 15 vectors produced by pass 5 Test12= 6.42D-15 3.33D-09 XBig12= 9.27D-10 5.39D-06. 3 vectors produced by pass 6 Test12= 6.42D-15 3.33D-09 XBig12= 1.10D-13 7.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 153 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.945 -0.002 59.678 0.001 -0.085 29.595 78.917 -0.015 248.620 0.004 -0.596 48.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT141.600S 2017-07-10T14:37:05.000+02:00 -24.38442 -24.38439 -18.87860 -18.87859 -18.87859 -18.87858 -14.28079 -14.28078 -10.21101 -1.26281 -1.20196 -1.18655 -1.18494 -1.04175 -1.04035 -0.81118 -0.71615 -0.63269 -0.58664 -0.57335 -0.56820 -0.53440 -0.51686 -0.50593 -0.50331 -0.46032 -0.45290 -0.44766 -0.43284 -0.34201 -0.33566 -0.33559 -0.31501 -0.31054 -0.30819 -0.20454 -0.18485 -0.06074 -0.02264 -0.02208 0.00207 0.07434 0.07581 0.18104 0.20269 0.21578 0.21949 0.28417 0.30675 0.37651 0.41653 0.42093 0.45100 0.46283 0.53495 0.53643 0.54441 0.55272 0.55862 0.62083 0.64180 0.68130 0.69354 0.69708 0.70117 0.72612 0.72908 0.82100 0.91635 0.93447 0.93931 1.01552 1.03593 1.07255 1.14157 1.50680 1.53846 1.64223 1.68873 1.85083 1.96417 22.18718 31.12487 31.18108 41.35550 41.38566 41.45610 41.48357 52.88777 52.91864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F O O O O N N C -0.083742 -0.083590 -0.118107 -0.118143 -0.118120 -0.118121 0.089363 0.089381 0.461079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F F O O O O N N C -0.083742 -0.083590 -0.118107 -0.118143 -0.118120 -0.118121 0.089363 0.089381 0.461079 0.00000 2.95495809e-04 2.54658673e-03 5.06277260e-01 4.69446783e+01 -1.91493555e-03 5.96775885e+01 6.55014529e-04 -8.51014795e-02 2.95952414e+01 -1.5671 0.0015 0.0016 0.0017 12.8346 16.5747 17.0372 49.2208 144.3824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3696 49.2183 144.3824 241.7623 244.4115 316.2690 338.8094 394.3160 479.7224 510.6393 535.6872 695.8970 711.6384 748.0166 801.8311 1046.0242 1151.4479 1169.5378 1190.7549 1440.7888 1469.3726 16.0159 16.2489 15.9704 18.0747 16.8305 16.9993 16.8241 15.8415 13.7618 16.2272 16.8052 14.9734 15.1075 15.4370 12.9476 13.5141 15.1689 12.9762 15.0687 14.6206 14.6167 0.0003 0.0232 0.1962 0.6224 0.5924 1.0018 1.1379 1.4512 1.8660 2.4930 2.8413 4.2723 4.5078 5.0891 4.9046 8.7121 11.8493 10.4574 12.5884 17.8820 18.5936 0.0000 0.2549 2.5855 0.0000 3.1715 5.1756 0.0024 0.0000 0.0035 20.8747 0.9429 0.0745 94.7474 21.1149 1.8547 171.3898 174.6438 93.7560 25.3045 0.0295 298.5915 9 9 8 8 8 8 7 7 6 0.10 0.00 0.00 -0.10 0.00 0.00 -0.26 -0.11 0.40 0.26 0.11 0.40 0.26 -0.11 -0.40 -0.26 0.10 -0.41 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.18 0.14 0.00 0.17 -0.14 0.37 -0.10 -0.28 0.36 -0.10 0.28 -0.37 -0.10 0.28 -0.36 -0.10 -0.28 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.02 0.25 0.00 -0.02 0.25 0.38 -0.01 -0.19 -0.38 0.01 -0.19 0.38 0.01 -0.19 -0.38 -0.01 -0.19 0.22 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.23 0.59 0.00 0.00 -0.59 0.00 0.00 -0.18 0.11 -0.17 0.18 -0.12 -0.17 0.18 0.12 0.17 -0.18 -0.11 0.17 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 -0.42 0.00 -0.05 0.42 0.28 -0.06 0.25 0.27 -0.06 -0.24 -0.28 -0.06 -0.24 -0.27 -0.06 0.24 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.23 0.00 0.46 0.00 0.00 0.46 0.00 0.00 -0.18 0.03 -0.27 -0.18 0.04 0.27 -0.19 -0.04 -0.27 -0.18 -0.03 0.27 -0.23 0.00 -0.13 -0.22 0.00 0.13 0.04 0.00 0.00 0.00 0.15 0.42 0.00 -0.15 0.42 -0.24 0.05 -0.23 0.24 -0.05 -0.23 -0.24 -0.05 -0.23 0.24 0.05 -0.23 -0.23 0.00 -0.11 0.23 0.00 -0.11 0.00 0.00 0.16 -0.22 0.00 0.00 0.22 0.00 0.00 -0.29 -0.17 -0.24 0.29 0.17 -0.24 0.29 -0.17 0.24 -0.29 0.17 0.24 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.18 -0.05 -0.09 0.18 -0.05 0.09 0.18 0.05 -0.09 0.18 0.05 0.09 -0.25 0.00 0.44 -0.25 0.00 -0.44 -0.55 0.00 0.00 0.00 0.49 0.07 0.00 -0.49 0.08 0.02 -0.06 0.14 -0.03 0.06 0.14 0.03 0.06 0.14 -0.03 -0.06 0.14 0.20 0.00 -0.23 -0.20 0.00 -0.22 0.00 0.00 -0.47 0.00 0.31 -0.37 0.00 0.32 0.36 -0.20 -0.15 -0.16 -0.20 -0.15 0.16 0.20 -0.15 0.16 0.20 -0.15 -0.16 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.31 0.00 0.00 -0.25 0.11 0.00 0.25 0.11 -0.12 0.09 0.09 0.12 -0.09 0.09 -0.12 -0.09 0.09 0.12 0.09 0.09 0.43 0.00 -0.41 -0.43 0.00 -0.41 0.00 0.00 0.14 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.09 0.35 -0.12 -0.09 0.35 0.12 -0.09 -0.35 -0.12 -0.09 -0.35 0.12 0.22 0.00 0.37 0.22 0.00 -0.38 0.20 0.00 0.00 0.00 -0.15 0.09 0.00 0.15 0.09 0.07 -0.36 0.08 -0.07 0.36 0.08 0.07 0.36 0.08 -0.07 -0.36 0.08 -0.28 0.00 -0.32 0.28 0.00 -0.32 0.00 0.00 0.04 0.11 0.00 0.00 0.11 0.00 0.00 -0.07 0.06 0.05 -0.07 0.06 -0.05 -0.07 -0.06 0.05 -0.07 -0.06 -0.05 0.36 0.00 -0.14 0.36 0.00 0.14 -0.80 0.00 0.00 0.00 -0.24 0.21 0.00 0.24 0.21 0.02 0.03 -0.01 -0.02 -0.03 -0.01 0.02 -0.03 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.12 0.03 0.00 0.12 0.00 0.00 -0.87 0.02 0.00 0.00 0.02 0.00 0.00 0.16 0.33 0.12 0.16 0.33 -0.13 0.17 -0.33 0.13 0.16 -0.33 -0.12 -0.34 0.00 -0.27 -0.34 0.00 0.27 -0.14 0.00 0.00 0.00 0.22 -0.13 0.00 0.23 0.13 0.03 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.02 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.30 -0.12 0.16 0.30 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