Gaussian 09 GINC-KIMIK2030 CBGUSER 000105035 EM64L-G09RevD.01 4-Aug-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 86.0296 0 1 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.2,5.1,6.1/rA:9O1O1NNN2C3HHH/rB:;;;s2s3;s1s3s4;s3;s4;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18396.inp" -scrdir="/scratch/" chk=000105035.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 000105035 1 2 3 4 5 6 7 8 9 16 16 14 14 14 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 1 1 1 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 3 3 4 4 4 6 5 5 6 7 6 8 9 1.2303 1.2351 1.4503 1.3844 1.014 1.3834 1.0145 1.0144 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 5 5 6 6 6 8 2 1 1 3 3 3 3 4 4 4 5 6 6 6 6 7 7 8 9 9 3 3 4 4 120.1707 116.6744 123.1549 121.2311 121.5677 117.2013 111.0301 125.3419 122.7105 111.9476 estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 7 7 8 8 9 9 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 2 2 1 4 1 4 1 3 1 3 -179.9921 -0.0014 -0.0065 179.9631 -179.9966 -0.027 -0.0175 -179.988 179.9962 0.0257 estimate D2E/DX2|estimate D2E/DX2|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 38 100 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= 903 NPrTT= 4791 LenC2= 877 LenP2D= 3513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 8.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01504 0.01886 0.01901 0.01911 0.01912 0.03612 0.12865 0.14795 0.16016 0.19549 0.22079 0.25059 0.26184 0.43066 0.45002 0.45226 0.45345 0.47531 0.51739 0.82616 0.84401 RFO step: Lambda=-3.26429343D-07. 1 2 0.00035622 0.00000014 0.00000013 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.36420 2.40824 2.65483 2.72200 1.95594 2.62356 1.92419 1.92444 2.09529 2.04310 2.14480 2.03742 2.17137 2.07440 1.94897 2.15681 2.16993 1.95645 3.14074 -0.00090 0.00012 3.14122 -3.14142 -0.00032 -0.00023 -3.14132 3.14122 0.00012 -0.00006 0.00020 -0.00025 0.00016 0.00003 -0.00009 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00009 0.00061 -0.00137 0.00043 -0.00004 -0.00050 0.00002 -0.00010 0.00003 0.00016 -0.00019 -0.00030 -0.00001 0.00031 0.00015 -0.00017 0.00012 0.00005 0.00085 0.00090 -0.00017 0.00022 -0.00023 0.00017 0.00017 -0.00023 0.00023 -0.00017 -0.00001 0.00004 -0.00009 0.00025 0.00016 0.00019 0.00005 0.00003 0.00003 0.00010 -0.00013 0.00000 0.00012 -0.00011 -0.00007 0.00010 0.00004 -0.00014 -0.00004 -0.00001 -0.00012 0.00017 -0.00016 0.00014 0.00013 -0.00017 0.00018 -0.00011 -0.00010 0.00065 -0.00146 0.00068 0.00012 -0.00031 0.00007 -0.00008 0.00006 0.00026 -0.00032 -0.00030 0.00011 0.00020 0.00008 -0.00007 0.00016 -0.00009 0.00081 0.00089 -0.00029 0.00040 -0.00038 0.00030 0.00030 -0.00040 0.00041 -0.00028 2.36409 2.40889 2.65337 2.72268 1.95606 2.62326 1.92426 1.92437 2.09535 2.04336 2.14448 2.03712 2.17147 2.07460 1.94904 2.15674 2.17009 1.95636 3.14155 -0.00001 -0.00017 -3.14157 3.14138 -0.00002 0.00007 3.14147 -3.14156 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000072 0.000826 0.000356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.915515e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 4 4 6 5 5 6 7 6 8 9 1.2511 1.2744 1.4049 1.4404 1.035 1.3883 1.0182 1.0184 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 5 5 6 6 6 8 2 1 1 3 3 3 3 4 4 4 5 6 6 6 6 7 7 8 9 9 3 3 4 4 120.0511 117.0608 122.8882 116.7354 124.4103 118.8543 111.6675 123.576 124.3276 112.0964 -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 6 7 5 5 7 7 8 8 9 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 2 2 1 4 1 4 1 3 1 179.9512 -0.0516 0.0071 -180.0214 180.01 -0.0185 -0.0131 180.0156 -180.0216 -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 86.0296 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.2,5.1,6.1/rA:9O1O1NNN2C3HHH/rB:;;;s2s3;s1s3s4;s3;s4;s4;/rC:;;;;;;;;; 0.000000 4.044651 0.000000 2.323886 2.216802 0.000000 2.294958 4.505489 2.293913 0.000000 2.835971 1.235067 1.450264 3.654420 0.000000 1.230251 3.496434 1.384392 1.383421 2.457213 0.000000 3.233725 2.361590 1.013957 2.494095 2.109894 2.116612 0.000000 2.579707 5.459267 3.243269 1.014503 4.525643 2.097250 3.508537 0.000000 3.203225 4.527979 2.467859 1.014410 3.917780 2.100527 2.234980 1.731792 0.000000 10.0794698 2.1716372 1.7866917 -10.05656 -1.11163 -0.99954 -0.89536 -0.84772 -0.66987 -0.58941 -0.54229 -0.50502 -0.46723 -0.44961 -0.39846 -0.38007 -0.36700 -0.27590 -0.25219 -0.24271 -0.21721 -0.13616 -0.00345 0.01288 0.05165 0.08261 0.10305 0.14684 0.19338 0.24601 0.26385 0.27803 0.35464 0.38431 0.42152 0.42795 0.44035 0.46565 0.46568 0.51204 0.52414 0.54284 0.58165 0.63764 0.65776 0.76396 0.76529 0.78517 0.80300 0.85592 0.89804 0.98135 1.00632 1.06025 1.24596 1.30879 1.55808 1.62662 22.31499 31.24459 31.39185 31.41587 41.42684 41.52035 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 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 -18.82858 -18.75133 -14.15582 -14.07944 -14.04329 -10.05656 -1.11163 -0.99954 -0.89536 -0.84772 -0.66987 -0.58941 -0.54229 -0.50502 -0.46723 -0.44961 -0.39846 -0.38007 -0.36700 -0.27590 -0.25219 -0.24271 -0.21721 -0.13616 -0.00345 0.01288 0.05165 0.08261 0.10305 0.14684 0.19338 0.24601 0.26385 0.27803 0.35464 0.38431 0.42152 0.42795 0.44035 0.46565 0.46568 0.51204 0.52414 0.54284 0.58165 0.63764 0.65776 0.76396 0.76529 0.78517 0.80300 0.85592 0.89804 0.98135 1.00632 1.06025 1.24596 1.30879 1.55808 1.62662 22.31499 31.24459 31.39185 31.41587 41.42684 41.52035 0.00000 0.58055 0.00000 0.00000 0.00000 -0.00006 -0.00451 -0.09790 0.06879 0.02197 0.01308 -0.03298 -0.01558 0.02002 0.00133 0.00001 0.00002 0.05127 0.04299 0.00000 0.00000 0.00014 0.00259 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-0.60887 0.05823 -0.01186 0.00573 0.00563 0.00565 -0.00937 0.00473 -0.00256 0.00045 -0.00010 0.00089 0.00064 0.00067 0.00069 -0.00830 0.01031 -0.00741 0.01298 -0.01867 0.04419 0.02216 0.10002 -0.07627 -0.00003 -0.00002 -0.05028 -0.03686 -0.00005 -0.00003 -0.04301 0.05740 0.00007 0.00070 -0.53194 -0.95325 -0.43066 1.58632 -0.89128 -0.16615 -0.22034 0.00050 -0.91374 -0.18579 0.07241 -0.00071 0.12147 -0.50780 0.02828 -0.00078 0.00022 -0.10865 0.23109 0.42772 0.26276 0.00035 -1.65762 -0.02098 0.89663 0.44336 1.67026 1.01207 -0.78136 0.38074 -0.77722 0.34318 0.68003 -0.24370 -0.12328 -0.03129 -0.07593 -0.02690 -0.01555 -0.02897 -0.01046 -0.00008 -0.00003 -0.00011 0.00004 0.00005 -0.00014 0.00249 0.02296 0.04444 0.11596 -0.05185 0.05094 0.19398 -0.16766 0.07158 0.00002 0.00002 0.04867 0.04363 0.00001 0.00001 0.06195 0.02034 -0.00001 0.00003 -0.06970 0.03606 -0.13788 -0.06625 -0.01712 0.01984 -0.12198 -0.00002 -0.08521 -0.07005 -0.06339 0.00003 -0.06109 -0.17667 0.14542 -0.00328 -0.00005 -0.08581 -0.25813 -0.03838 0.01059 0.00013 -0.04522 -0.00060 0.50931 0.07232 0.18859 -0.85505 -0.14301 0.48545 0.63335 -0.46000 -0.34845 0.10577 0.20059 0.00787 0.00901 -0.00627 -0.00306 0.00589 0.00744 0.00020 0.00034 0.00039 0.00035 0.00082 0.00069 -0.00826 -0.00774 0.02004 0.00094 -0.00849 0.02817 0.11335 -0.09732 0.04259 0.00001 0.00002 0.02358 0.06808 0.00003 0.00000 0.09915 0.07957 0.00000 0.00064 -1.03784 0.52306 -1.08199 -1.31369 -0.12095 -0.35836 -0.26589 0.00070 -1.25211 0.21740 -0.20474 0.00029 -0.26545 -0.39529 0.36116 -0.00837 -0.00024 0.03202 -0.60078 -0.38806 -0.34453 -0.00019 1.67542 0.02088 -1.39507 -0.32255 -0.83192 1.53346 -0.68853 0.06725 -0.13071 0.09919 0.63335 -0.06349 -0.14296 -0.02776 -0.03832 -0.02558 -0.02492 -0.01591 -0.01350 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13249 0.85921 0.97704 0.82831 1.29203 1.05394 1.05199 0.43690 0.21617 0.37280 1.13268 0.85892 0.99206 0.91230 1.06657 1.28778 0.96373 0.24585 0.39081 0.34555 1.15934 0.83088 0.85516 0.69570 0.96008 0.96194 1.15236 0.10817 0.17213 0.47607 1.15909 0.83137 0.82425 0.71649 0.98055 0.96760 1.20785 0.22967 0.16398 0.55722 1.16067 0.82937 0.98540 0.86054 0.82287 1.07552 0.73939 0.00588 0.16566 0.20153 1.17443 0.81462 0.80157 0.08011 0.85369 0.88260 0.79070 0.10357 0.04514 0.14081 0.49352 0.20020 0.48603 0.16188 0.49715 0.20010 2.6682 5.3503 0.0008 5.9787 -34.7589 -32.9894 -34.3596 5.7800 -0.0016 0.0004 -0.7229 1.0465 -0.3236 5.7800 -0.0016 0.0004 35.0869 12.0393 0.0000 -1.1630 8.0256 -0.0035 -5.9226 -3.7775 0.0024 -0.0008 -515.1427 -128.5444 -29.5726 25.3941 -0.0222 9.7489 0.0007 0.0050 -0.0016 -112.9655 -97.5537 -30.7242 -0.0062 0.0003 -5.0216 0 0 0 0 0 0 0 0 0 86.0296 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.2,5.1,6.1/rA:9O1O1NNN2C3HHH/rB:;;;s2s3;s1s3s4;s3;s4;s4;/rC:;;;;;;;;; 0.000000 4.096629 0.000000 2.373450 2.218064 0.000000 2.334873 4.559336 2.346650 0.000000 2.841156 1.274387 1.404876 3.656570 0.000000 1.251080 3.557165 1.440419 1.388330 2.464796 0.000000 3.303531 2.360931 1.035037 2.558929 2.089981 2.182938 0.000000 2.554920 5.493344 3.277080 1.018235 4.497920 2.058199 3.574668 0.000000 3.261103 4.620144 2.553985 1.018370 3.957440 2.136000 2.335852 1.753483 0.000000 9.8033954 2.1286964 1.7489350 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= 66 66 66 66 66 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= 903 NPrTT= 4791 LenC2= 877 LenP2D= 3500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 8.85D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -353.924210743155 -353.879223725651 0.044987017503 -353.758549932520 0.120673793131 -351.932837399028 1.825712533492 -351.932836324067 0.000001074961 -352.142211239307 -0.209374915240 -352.657297746155 -0.515086506848 -344.714652010262 7.942645735893 -353.654179629113 -8.939527618851 -353.796669106347 -0.142489477235 -354.052659623402 -0.255990517055 -354.109040406200 -0.056380782798 -354.128886484317 -0.019846078117 -354.133012594849 -0.004126110533 -354.133810787749 -0.000798192900 -354.133866018934 -0.000055231185 -354.133868557464 -0.000002538529 -354.133868644861 -0.000000087397 -354.133868651541 -0.000000006680 -354.133868651807 -0.000000000266 -354.133868651848 -0.000000000041 -354.133868652 21 3.530686071062e+02 -1.282429940154e+03 3.498491509943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363806. IVT= 32428 IEndB= 32428 NGot= 939524096 MDV= 937046303 LenX= 937046303 LenY= 937041506 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04974431e+00 2.10498334e+00 3.19725396e-04 1 2 3 4 5 6 7 8 9 8 8 7 7 7 6 1 1 1 0.003691028 -0.037580063 0.000019047 -0.033475714 0.016753412 -0.000000054 -0.033345412 -0.009875992 0.000014733 0.002681097 0.016325401 0.000021536 0.036421959 -0.010106477 0.000005626 0.026722481 0.011174132 -0.000065673 -0.004521805 0.014765750 0.000003634 0.000457561 -0.006601490 0.000001964 0.001368805 0.005145327 -0.000000815 0.037580063 0.015972908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -354.139147179412 -354.139242495894 -0.000095316482 -354.139191837652 0.000050658242 -354.139252929931 -0.000061092279 -354.139255000104 -0.000002070173 -354.139255341864 -0.000000341760 -354.139255380179 -0.000000038315 -354.139255388600 -0.000000008421 -354.139255388940 -0.000000000340 -354.139255388944 -0.000000000004 -354.139255388950 -0.000000000005 -354.139255389 11 3.527691626163e+02 -1.277044445400e+03 3.473597120514e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363806. IVT= 32428 IEndB= 32428 NGot= 939524096 MDV= 937046303 LenX= 937046303 LenY= 937041506 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= 2211 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 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 -18.814610 -18.763497 -14.146503 -14.089409 -14.055292 -10.067843 -1.080380 -0.993220 -0.891376 -0.856050 -0.672013 -0.587480 -0.548088 -0.505533 -0.459042 -0.441780 -0.389115 -0.384806 -0.352132 -0.276711 -0.260029 -0.248981 -0.212274 -0.132907 -0.020483 0.007635 0.055150 0.073046 0.107688 0.118464 0.181880 0.234789 0.262722 0.266899 0.327868 0.376800 0.422198 0.423493 0.433189 0.456191 0.461976 0.502898 0.512885 0.536853 0.586957 0.647443 0.664476 0.755648 0.758805 0.777326 0.796027 0.847939 0.881870 0.970581 1.003558 1.053608 1.254391 1.309643 1.551796 1.621854 22.295644 31.244558 31.391516 31.403925 41.430143 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0.00160 -0.04986 -0.00025 -0.62845 -0.37074 -0.38591 0.00026 -0.01615 1.54874 -1.64164 -0.56498 -0.64785 1.49634 -0.73235 0.06090 -0.01475 -0.20341 -0.71303 -0.06624 -0.09196 -0.01917 -0.03678 -0.02356 -0.01317 -0.01469 -0.00694 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13255 0.85915 0.98103 0.83965 1.28893 1.03670 1.04940 0.43794 0.21922 0.37684 1.13275 0.85890 0.99321 0.92628 1.03195 1.29009 0.96980 0.25533 0.41691 0.35997 1.15939 0.83087 0.85623 0.70191 0.95001 0.95575 1.14605 0.10896 0.17997 0.46824 1.15910 0.83138 0.82383 0.72081 0.97872 0.96836 1.20245 0.22855 0.16676 0.54957 1.16062 0.82946 0.97822 0.86064 0.82221 1.08505 0.74026 -0.00329 0.17314 0.21032 1.17453 0.81462 0.80215 0.10940 0.83298 0.87112 0.77979 0.10646 0.03703 0.14732 0.48326 0.21194 0.48451 0.16054 0.49098 0.19324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O N N N C H H H -0.221412 -0.235186 -0.357378 -0.629530 0.143381 0.324600 0.304794 0.354957 0.315773 0.00000 1.35194735e+00 2.14617288e+00 -9.09088405e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4363 5.4550 -0.0002 6.4471 -35.5170 -32.7601 -34.5226 5.7353 0.0011 -0.0026 -1.2504 1.5065 -0.2560 5.7353 0.0011 -0.0026 39.9737 12.9978 -0.0019 -0.3784 8.5748 -0.0097 -5.5616 -3.7255 -0.0004 0.0011 -534.6054 -129.0503 -29.8214 24.8617 0.0225 11.7278 -0.0114 0.0167 -0.0086 -114.8022 -99.9935 -31.3128 -0.0132 0.0044 -4.9065 0 -354.1392554 5.99E-9 1.235E-4 -0.92966,1.1200251,-0.1903651,4.2640593,0.0008219,-0.0019173 C01 [X(C1H3N3O2)] 1.3519473 2.1461729 -0.0000909 @ -0.000011569 0.000053274 0.000029310 -0.000170865 0.000102129 -0.000027956 -0.000356833 -0.000135448 0.000000322 -0.000100124 0.000021758 0.000014807 0.000367970 0.000058110 0.000038988 0.000234149 -0.000057909 -0.000083435 0.000012289 0.000039153 0.000021735 0.000020902 -0.000047265 0.000002813 0.000004081 -0.000033802 0.000003417 86.0296 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.2,5.1,6.1/rA:9O1O1NNN2C3HHH/rB:;;;s2s3;s1s3s4;s3;s4;s4;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000105035 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CH3N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 86.0296 0 1 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.2,5.1,6.1/rA:9O1O1NNN2C3HHH/rB:;;;s2s3;s1s3s4;s3;s4;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17895.inp" -scrdir="/scratch/" chk=000105035-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 000105035 1 2 3 4 5 6 7 8 9 16 16 14 14 14 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 1 1 1 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| 0.000371 0.000125 0.000798 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.107830e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 222.7763291364 66 156 66 23 23 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 86.0296 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.2,5.1,6.1/rA:9O1O1NNN2C3HHH/rB:;;;s2s3;s1s3s4;s3;s4;s4;/rC:;;;;;;;;; 0.000000 4.096629 0.000000 2.373449 2.218064 0.000000 2.334872 4.559335 2.346650 0.000000 2.841156 1.274387 1.404877 3.656570 0.000000 1.251080 3.557164 1.440418 1.388330 2.464795 0.000000 3.303531 2.360931 1.035037 2.558928 2.089982 2.182937 0.000000 2.554919 5.493344 3.277079 1.018235 4.497920 2.058199 3.574667 0.000000 3.261102 4.620143 2.553984 1.018370 3.957440 2.135999 2.335851 1.753483 0.000000 CH3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 86.0296 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.2,5.1,6.1/rA:9O1O1NNN2C3HHH/rB:;;;s2s3;s1s3s4;s3;s4;s4;/rC:;;;;;;;;; 9.8033994 2.1286967 1.7489353 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= 903 NPrTT= 4791 LenC2= 877 LenP2D= 3500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 8.85D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 65 65 65 65 65 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -353.920071593054 -353.921585247473 -0.001513654419 -353.999561093459 -0.077975845985 -353.367152025565 0.632409067893 -354.084875402806 -0.717723377241 -354.089027491542 -0.004152088735 -354.122518136195 -0.033490644654 -354.138142497952 -0.015624361756 -354.139199119852 -0.001056621900 -354.139261430138 -0.000062310287 -354.139262819400 -0.000001389262 -354.139258172281 0.000004647120 -354.139257955470 0.000000216810 -354.139258219081 -0.000000263611 -354.139258221012 -0.000000001931 -354.139258223915 -0.000000002903 -354.139258225017 -0.000000001102 -354.139258225043 -0.000000000026 -354.139258225046 -0.000000000003 -354.139258225048 -0.000000000002 -354.139258225 20 3.527691441327e+02 -1.277044437694e+03 3.473597061994e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3363914. IVT= 32536 IEndB= 32536 NGot= 939524096 MDV= 937046195 LenX= 937046195 LenY= 937041398 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= 2211 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= 939523936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3332566. 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= 2211 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= 3.30D-15 3.33D-09 XBig12= 1.81D+02 1.18D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.30D-15 3.33D-09 XBig12= 1.84D+02 4.74D+00. 27 vectors produced by pass 2 Test12= 3.30D-15 3.33D-09 XBig12= 5.19D-01 1.43D-01. 27 vectors produced by pass 3 Test12= 3.30D-15 3.33D-09 XBig12= 6.53D-04 4.70D-03. 20 vectors produced by pass 4 Test12= 3.30D-15 3.33D-09 XBig12= 1.79D-07 6.94D-05. 3 vectors produced by pass 5 Test12= 3.30D-15 3.33D-09 XBig12= 7.90D-12 5.41D-07. 2 vectors produced by pass 6 Test12= 3.30D-15 3.33D-09 XBig12= 2.02D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 133 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.108 -1.779 43.483 0.007 0.005 17.505 143.859 -0.543 94.917 0.029 0.017 24.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT83.300S Fri Aug 4 18:15:43 2017 -18.81461 -18.76350 -14.14651 -14.08941 -14.05529 -10.06784 -1.08038 -0.99322 -0.89138 -0.85605 -0.67201 -0.58748 -0.54809 -0.50553 -0.45904 -0.44178 -0.38912 -0.38481 -0.35213 -0.27671 -0.26003 -0.24898 -0.21227 -0.13291 -0.02048 0.00764 0.05515 0.07305 0.10769 0.11846 0.18188 0.23479 0.26272 0.26690 0.32787 0.37679 0.42220 0.42349 0.43320 0.45619 0.46198 0.50290 0.51289 0.53685 0.58695 0.64744 0.66447 0.75565 0.75880 0.77732 0.79604 0.84794 0.88187 0.97058 1.00356 1.05361 1.25439 1.30965 1.55180 1.62184 22.29564 31.24456 31.39151 31.40393 41.43014 41.50809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O N N N C H H H -0.221416 -0.235188 -0.357379 -0.629525 0.143383 0.324598 0.304800 0.354956 0.315772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N N N C -0.221416 -0.235188 -0.052580 0.041203 0.143383 0.324598 0.00000 1.40264015e+00 -2.11338093e+00 8.89745642e-05 6.61082733e+01 -1.77850979e+00 4.34830292e+01 7.19505893e-03 4.56446110e-03 1.75047785e+01 -5.1743 -4.1542 -0.0009 0.0008 0.0008 11.1789 67.5147 166.4253 199.9739 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 67.5064 166.4238 199.9737 400.2597 401.8333 510.7227 547.5386 615.7007 703.5575 713.8353 925.9873 982.3363 1058.8145 1248.9639 1379.2762 1432.1882 1608.7910 1691.3799 3352.1806 3531.6400 3683.5948 2.9652 8.6680 7.8762 1.2326 5.1745 5.8983 1.1733 4.2617 1.6309 3.6545 2.2878 6.7211 2.7998 2.5151 8.7029 1.9546 1.2169 6.0091 1.0764 1.0458 1.1046 0.0080 0.1414 0.1856 0.1163 0.4923 0.9065 0.2072 0.9519 0.4756 1.0972 1.1558 3.8213 1.8493 2.3116 9.7547 2.3622 1.8556 10.1284 7.1268 7.6855 8.8305 0.1464 0.0507 2.6215 73.1595 4.9805 9.3618 232.6203 4.4284 193.0559 0.1137 72.0609 328.2278 53.7971 207.6211 7.7357 264.0393 66.7974 338.2215 1.8345 53.8564 41.0855 8 8 7 7 7 6 1 1 1 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 -0.12 0.00 0.00 -0.28 0.00 0.00 0.04 0.00 0.00 0.77 0.00 0.00 -0.15 0.00 0.00 -0.49 0.00 0.00 0.14 0.00 0.00 0.42 0.00 0.00 -0.46 0.00 0.00 0.19 0.00 0.00 -0.33 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.61 0.00 0.00 -0.26 0.38 0.08 0.00 0.01 -0.35 0.00 -0.02 0.30 0.00 -0.21 -0.13 0.00 -0.20 0.03 0.00 0.05 0.14 0.00 0.02 0.29 0.00 -0.12 -0.41 0.00 -0.49 -0.08 0.00 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.26 -0.01 0.00 0.95 0.24 -0.10 0.00 -0.27 0.04 0.00 -0.07 -0.02 0.00 0.26 0.12 0.00 -0.24 -0.01 0.00 0.04 -0.07 0.00 0.00 -0.04 0.00 0.14 0.52 -0.01 0.64 0.05 0.04 0.19 0.17 0.00 -0.19 0.16 0.00 0.06 -0.24 0.00 -0.17 0.05 0.00 0.10 -0.31 0.00 0.02 0.19 0.00 0.47 -0.32 0.00 -0.07 -0.27 0.00 -0.48 0.11 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.97 0.00 0.00 0.20 0.18 -0.12 0.00 0.16 -0.02 0.00 -0.13 -0.05 0.00 -0.17 0.20 0.00 0.14 -0.01 0.00 -0.26 -0.04 0.00 -0.20 -0.04 0.00 -0.33 0.70 0.00 0.30 0.12 0.00 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.96 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.44 0.00 0.00 0.75 0.00 0.00 -0.31 0.00 0.00 0.33 -0.04 -0.06 0.00 -0.04 0.03 0.00 0.24 0.11 0.00 -0.09 -0.04 0.00 -0.05 -0.03 0.00 -0.08 -0.03 0.00 0.75 0.05 0.00 -0.23 0.37 0.00 0.36 -0.12 0.00 -0.05 0.02 0.00 -0.13 0.02 0.00 -0.25 0.36 0.00 0.08 -0.14 0.00 0.31 -0.31 0.00 0.04 0.02 0.00 -0.06 0.31 0.00 -0.05 0.28 0.00 0.57 -0.24 0.00 0.03 0.21 0.00 0.07 0.00 0.00 -0.05 -0.13 0.00 0.02 -0.21 0.00 -0.05 0.06 0.00 -0.09 0.05 0.00 -0.02 -0.13 0.00 -0.16 0.37 0.00 0.75 -0.36 0.00 -0.02 0.02 0.00 -0.11 -0.05 0.00 0.09 -0.04 0.00 -0.16 0.02 0.00 0.07 0.06 0.00 0.25 -0.05 0.00 -0.66 0.07 0.00 -0.33 0.53 0.00 0.21 -0.03 0.00 0.05 0.03 0.00 -0.35 -0.20 0.00 0.20 -0.05 0.00 0.14 -0.04 0.00 0.36 0.27 0.00 -0.40 0.04 0.00 -0.33 0.08 0.00 0.28 -0.46 0.00 -0.09 -0.02 0.00 -0.02 -0.03 0.00 -0.04 -0.07 0.00 -0.15 -0.05 0.00 -0.04 0.02 0.00 0.08 0.14 0.00 0.12 0.02 0.00 0.93 -0.23 0.00 -0.03 0.01 0.00 0.10 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.07 -0.05 0.00 0.01 0.01 0.00 -0.02 -0.08 0.00 0.13 -0.02 0.00 -0.17 0.64 0.00 -0.72 0.11 0.00 0.05 0.29 0.00 -0.01 0.00 0.00 -0.02 0.06 0.00 -0.07 0.14 0.00 0.01 -0.02 0.00 -0.02 -0.55 0.00 0.27 0.01 0.00 0.16 -0.64 0.00 0.26 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.98 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 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