Gaussian 09 GINC-KIMIK2158 CBGUSER 000151622 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 197.5354999999999 0 1 AuxInfo=1/0/N:9,12,10,8,11,13,1,7,5,6,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:17ClO1O1O1N2NNC3C3C3C3C3C3HHHH/rB:;;;;s3s4;;;s8;s6s9;s1s5s8;s5s10;s2s7s8;s9;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16446.inp" -scrdir="/scratch/" chk=000151622.chk nprocshared=12 mem=21GB #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 000151622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 12 11 13 6 6 11 12 10 13 16 17 9 11 13 10 14 12 15 1.7209 1.2429 1.2561 1.2561 1.3518 1.3518 1.4174 1.3912 1.015 1.0145 1.3906 1.3855 1.4557 1.3904 1.0877 1.3856 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 11 3 3 4 13 13 16 9 9 11 8 8 10 6 6 9 1 1 5 5 5 10 2 2 7 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 4 10 10 16 17 17 11 13 13 10 14 14 9 12 12 5 8 8 10 15 15 7 8 8 116.372 121.8222 119.0869 119.0908 122.0834 120.956 116.9606 117.9059 119.3085 122.7856 119.7336 118.9816 121.2848 121.0569 121.0402 117.9029 113.5595 122.4003 124.0403 124.0453 113.5077 122.447 120.9545 121.3621 117.6772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 12 12 11 11 3 3 4 4 16 16 17 17 11 11 13 13 9 9 13 13 9 9 11 11 8 8 14 14 6 6 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 1 8 10 15 9 12 9 12 2 8 2 8 10 14 10 14 1 5 1 5 2 7 2 7 6 12 6 12 5 15 5 15 -179.951 0.005 -0.021 -179.9906 -0.0084 179.987 179.9825 -0.0221 179.4897 0.388 -0.4687 -179.5704 0.0074 -179.9859 -179.9965 0.0102 179.9535 0.0013 -0.0424 -179.9947 -89.0959 90.0019 90.8999 -90.0023 179.9737 -0.0217 -0.0331 179.9714 -179.9658 0.0011 0.0296 179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 84 102 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 17 17 17 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= 4095 NPrTT= 21194 LenC2= 3719 LenP2D= 12920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.07D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00878 0.01755 0.01812 0.01880 0.02010 0.02132 0.02234 0.02310 0.02323 0.02369 0.03241 0.05220 0.10011 0.13806 0.14599 0.15810 0.16064 0.18538 0.23031 0.24194 0.24541 0.24769 0.25012 0.25524 0.26760 0.27403 0.29379 0.34640 0.35104 0.35324 0.41253 0.42717 0.44883 0.45094 0.45325 0.45581 0.48383 0.48977 0.52221 0.56214 0.75343 0.80878 0.81853 0.86981 RFO step: Lambda=-1.13387138D-07. 1 2 3 0.00128955 0.00000111 0.00000000 0.00000292 0.00000281 0.00000281 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.47846 2.39924 2.43315 2.43804 2.53616 2.56375 2.80573 2.59374 1.92869 1.92800 2.68224 2.69404 2.89175 2.65255 2.06916 2.66881 2.06465 2.08080 2.17990 2.05676 2.04653 2.14781 2.03985 2.09553 2.00481 1.98533 2.29305 2.09599 2.05843 2.12877 2.09432 2.08933 2.09953 1.96173 2.13500 2.18645 2.09879 2.05998 2.12442 2.12855 2.07338 2.08126 -3.13859 0.00052 0.00040 -3.14081 -0.00940 3.13147 3.13275 -0.00957 3.14037 -0.00044 -0.00047 -3.14129 0.00003 -3.14125 3.14127 -0.00001 3.13815 -0.00072 -0.00302 3.14130 -0.00521 3.13563 3.13596 -0.00639 -3.14150 0.00081 -0.00024 -3.14110 3.14126 -0.00073 -0.00105 3.14014 -0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00001 -0.00006 -0.00006 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00006 0.00015 0.00006 0.00003 0.00006 0.00019 0.00008 0.00003 0.00002 0.00003 -0.00008 0.00017 -0.00033 0.00012 0.00000 -0.00006 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00011 0.00005 -0.00020 0.00003 0.00001 -0.00005 0.00002 0.00020 -0.00023 -0.00005 0.00007 -0.00002 0.00019 -0.00016 -0.00004 0.00005 -0.00019 0.00014 0.00007 0.00005 -0.00013 -0.00067 0.00007 -0.00012 -0.00001 0.00003 0.00012 0.00017 0.00026 0.00054 0.00107 -0.00023 0.00031 0.00009 0.00031 -0.00013 0.00009 0.00075 -0.00005 0.00102 0.00021 -0.00163 -0.00215 -0.00190 -0.00242 -0.00004 -0.00014 -0.00027 -0.00037 0.00006 -0.00005 0.00015 0.00005 -0.00035 -0.00006 0.00004 0.00004 -0.00004 -0.00013 -0.00008 0.00004 -0.00004 -0.00005 0.00002 -0.00010 0.00000 -0.00009 -0.00003 -0.00003 -0.00002 0.00001 -0.00007 0.00002 0.00005 -0.00012 -0.00012 0.00024 0.00004 0.00012 -0.00017 -0.00013 0.00004 0.00009 -0.00001 -0.00011 0.00012 -0.00002 0.00001 0.00002 -0.00005 0.00018 -0.00013 -0.00015 -0.00010 0.00025 -0.00109 -0.00017 0.00003 -0.00055 0.00200 0.00211 0.00170 0.00181 0.00039 0.00004 -0.00012 -0.00047 0.00027 0.00021 0.00015 0.00009 0.00102 0.00002 0.00116 0.00017 -0.00026 0.00008 -0.00040 -0.00006 -0.00030 -0.00041 -0.00024 -0.00035 0.00015 0.00076 0.00025 0.00086 -0.00042 0.00009 0.00010 0.00006 0.00002 0.00006 -0.00001 0.00008 -0.00001 -0.00001 -0.00006 0.00006 -0.00032 0.00003 -0.00003 -0.00009 -0.00001 -0.00004 -0.00006 0.00002 0.00004 0.00001 -0.00006 0.00005 0.00007 0.00014 -0.00021 -0.00011 0.00024 -0.00014 -0.00006 -0.00003 0.00010 0.00017 -0.00015 -0.00002 0.00000 -0.00001 0.00001 -0.00007 -0.00004 0.00012 -0.00175 -0.00011 -0.00008 -0.00056 0.00203 0.00223 0.00187 0.00207 0.00093 0.00111 -0.00034 -0.00016 0.00036 0.00052 0.00002 0.00018 0.00177 -0.00003 0.00218 0.00038 -0.00189 -0.00207 -0.00230 -0.00248 -0.00035 -0.00055 -0.00052 -0.00072 0.00021 0.00071 0.00041 0.00091 3.47804 2.39934 2.43325 2.43811 2.53618 2.56381 2.80572 2.59382 1.92868 1.92799 2.68218 2.69410 2.89142 2.65258 2.06912 2.66872 2.06463 2.08076 2.17984 2.05677 2.04657 2.14782 2.03979 2.09558 2.00489 1.98546 2.29283 2.09588 2.05867 2.12863 2.09426 2.08930 2.09963 1.96190 2.13485 2.18643 2.09879 2.05997 2.12443 2.12847 2.07334 2.08137 -3.14034 0.00041 0.00031 -3.14138 -0.00737 3.13371 3.13461 -0.00750 3.14130 0.00067 -0.00081 -3.14145 0.00038 -3.14073 3.14129 0.00017 3.13992 -0.00075 -0.00083 -3.14150 -0.00710 3.13356 3.13366 -0.00886 3.14134 0.00027 -0.00075 3.14136 3.14147 -0.00002 -0.00065 3.14105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000023 0.006220 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.365029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 12 11 13 6 6 11 12 10 13 16 17 9 11 13 10 14 12 15 1.8407 1.2696 1.2876 1.2902 1.3421 1.3567 1.4847 1.3725 1.0206 1.0203 1.4194 1.4256 1.5302 1.4037 1.095 1.4123 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 11 3 3 4 13 13 16 9 9 11 8 8 10 6 6 9 1 1 5 5 5 10 2 2 7 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 4 10 10 16 17 17 11 13 13 10 14 14 9 12 12 5 8 8 10 15 15 7 8 8 119.221 124.899 117.8435 117.2575 123.0605 116.8745 120.065 114.8673 113.7508 131.382 120.0911 117.9393 121.9696 119.9958 119.7098 120.2945 112.3987 122.3267 125.2744 120.2517 118.028 121.7203 121.9567 118.7959 119.2473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 12 12 11 11 3 3 4 4 16 16 17 17 11 11 13 13 9 9 13 13 9 9 11 11 8 8 14 14 6 6 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 11 11 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 1 8 10 15 9 12 9 12 2 8 2 8 10 14 10 14 1 5 1 5 2 7 2 7 6 12 6 12 5 15 5 -179.8277 0.0296 0.0227 -179.9553 -0.5387 179.4201 179.4931 -0.5482 179.9302 -0.0255 -0.0269 -179.9825 0.0017 -179.9804 179.9815 -0.0006 179.8025 -0.0414 -0.1729 -180.0168 -0.2986 179.6585 179.677 -0.3659 180.0051 0.0466 -0.0136 180.0279 179.9811 -0.0417 -0.0603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5354999999999 AuxInfo=1/0/N:9,12,10,8,11,13,1,7,5,6,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:17ClO1O1O1N2NNC3C3C3C3C3C3HHHH/rB:;;;;s3s4;;;s8;s6s9;s1s5s8;s5s10;s2s7s8;s9;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.631827 0.000000 6.607416 5.623215 0.000000 6.522370 6.684954 2.195269 0.000000 2.578490 4.502100 4.721984 4.095611 0.000000 5.862486 5.566049 1.256070 1.256063 3.702092 0.000000 3.673294 2.293219 5.667372 6.719461 4.540434 5.607578 0.000000 2.726997 2.355225 4.135978 4.711204 2.417452 3.710556 2.436339 0.000000 3.993147 3.209783 2.746889 3.574259 2.795203 2.444505 3.275846 1.390596 0.000000 4.446877 4.472190 2.305992 2.306032 2.417539 1.417370 4.519634 2.405199 1.390428 0.000000 1.720905 3.265061 4.899205 4.863249 1.351817 4.145691 3.318067 1.385547 2.378445 2.728722 0.000000 3.840101 4.946274 3.569549 2.743999 1.351790 2.440122 4.985200 2.728602 2.378316 1.385608 2.297428 0.000000 3.104391 1.242886 5.051115 6.008532 3.752629 4.900985 1.391176 1.455702 2.456554 3.732809 2.494623 4.184303 0.000000 4.865460 3.242851 2.477160 3.949192 3.882757 2.701512 3.313177 2.140711 1.087713 2.164982 3.364447 3.379243 2.649344 0.000000 4.620589 6.009387 3.962652 2.494785 2.043931 2.715487 6.041100 3.812465 3.385347 2.171118 3.249739 1.085937 5.267965 4.313505 0.000000 3.804848 3.211195 5.567068 6.487031 4.415352 5.445998 1.015030 2.641569 3.330404 4.400689 3.357260 4.806811 2.113226 3.454444 5.799976 0.000000 4.360694 2.559829 6.471344 7.664953 5.506241 6.519305 1.014526 3.371317 4.186203 5.480563 4.239648 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-0.02004 -0.00343 -0.09034 -0.01343 -0.05559 0.00356 0.00801 0.06636 0.06099 -0.00139 0.03319 -0.00333 -0.00101 -0.01788 0.03251 0.01645 -0.00321 -0.00045 -0.00714 0.00928 -0.06903 0.10849 -0.00630 -0.15595 -0.97475 -0.02958 0.01989 1.63653 -0.48593 -0.11054 0.13867 0.32569 -0.59482 -0.42957 0.59312 -0.29726 0.06896 -0.47843 -0.24836 0.27664 0.35419 -0.13336 -0.00037 -0.28063 0.38684 -0.01258 -0.00198 -0.18786 0.24426 -0.20640 -0.08887 -0.07948 -0.18853 -0.13838 -0.41114 0.20776 -0.25673 -0.01856 0.18949 -0.12418 0.15431 -0.05563 0.12659 0.15943 0.60372 -0.08709 -0.33611 0.20519 -0.01417 -0.09781 0.25118 -0.06374 -0.11994 0.41370 -0.11406 1.74716 -0.77706 -0.50894 0.49616 -0.83880 0.90708 -0.02451 0.25299 -1.54747 -0.44589 -0.29250 0.19810 -0.10881 -0.07150 0.23785 0.43809 -0.47694 -0.11605 0.03325 -0.04340 -0.29953 0.10646 -0.01080 0.01617 0.01242 -0.06917 -0.07926 0.01012 0.05427 -0.00073 0.03066 -0.04302 -0.01121 -0.02915 0.00866 -0.00220 -0.02595 0.01224 -0.01492 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22399 0.97500 1.00887 1.10174 0.89953 1.78818 1.79882 1.80120 0.22768 0.22679 0.22720 0.74665 0.88309 0.90591 0.59413 0.82306 0.91935 1.13252 0.85917 0.97747 0.85151 1.16227 1.09690 1.12236 0.36955 0.36457 0.26888 1.13269 0.85886 0.98741 0.92382 1.37582 0.90117 1.03795 0.43993 0.17260 0.35792 1.13269 0.85886 0.98779 0.92651 1.07784 1.19992 1.03547 0.27433 0.33769 0.35585 1.15980 0.83022 0.89547 0.74014 0.92409 1.16168 0.83539 -0.15690 0.24193 0.27336 1.15951 0.83051 0.89664 0.58834 1.01402 0.97300 0.98727 0.15170 0.06018 0.30424 1.15916 0.83130 0.83116 0.71095 1.05821 1.10930 0.96874 0.33761 0.42984 0.16236 1.17421 0.81391 0.76161 0.30790 0.94148 0.91593 0.81235 -0.13991 -0.27617 0.22638 1.17436 0.81394 0.76105 0.55003 0.91970 0.98595 0.72477 0.03595 0.24957 0.18609 1.17422 0.81399 0.76927 0.25744 0.83634 0.94830 0.86422 -0.09112 -0.20944 0.22004 1.17434 0.81390 0.75523 0.69582 0.85047 0.92455 0.81160 0.04595 0.19831 0.23550 1.17437 0.81401 0.77164 0.53137 0.92639 0.94687 0.73321 0.17663 0.19532 0.17970 1.17445 0.81398 0.78984 0.24282 0.85867 0.81167 0.85258 0.15059 0.15937 0.03439 0.50654 0.17242 0.51048 0.17722 0.49306 0.18004 0.48764 0.16212 -2.6975 0.5947 -3.8630 4.7490 -93.1489 -85.5112 -77.0885 -7.0406 11.3581 -6.3525 -7.8994 -0.2617 8.1611 -7.0406 11.3581 -6.3525 -18.9324 50.7543 -9.6076 9.3766 4.7942 -30.4962 19.2776 15.1226 -7.2059 19.5255 -2597.5490 -1023.8635 -160.2547 -156.9742 86.2014 -136.5473 -7.7095 22.4727 -11.1534 -545.1407 -408.9237 -191.9223 -59.8443 27.4858 -33.7450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5354999999999 AuxInfo=1/0/N:9,12,10,8,11,13,1,7,5,6,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:17ClO1O1O1N2NNC3C3C3C3C3C3HHHH/rB:;;;;s3s4;;;s8;s6s9;s1s5s8;s5s10;s2s7s8;s9;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.710564 0.000000 6.790770 4.750966 0.000000 6.676520 6.251409 2.285418 0.000000 2.659345 4.866688 4.776615 4.133206 0.000000 6.041011 5.002566 1.287566 1.290157 3.751919 0.000000 3.096295 2.310953 6.394513 7.305099 4.485934 6.227611 0.000000 2.868307 2.413568 4.207987 4.817188 2.458334 3.806017 2.505578 0.000000 4.138209 2.719895 2.788932 3.646268 2.804126 2.501702 3.731020 1.419380 0.000000 4.558882 4.122746 2.376548 2.371395 2.401176 1.484729 4.939701 2.445968 1.403671 0.000000 1.840720 3.778232 4.959476 4.916774 1.342079 4.208161 3.145903 1.425622 2.397680 2.723791 0.000000 3.955952 5.014192 3.654536 2.776707 1.356677 2.505464 5.235367 2.827741 2.442292 1.412273 2.327977 0.000000 3.445706 1.269626 5.043638 6.109828 3.918358 4.966878 1.372549 1.530248 2.471009 3.787302 2.694143 4.351570 0.000000 5.023198 2.287710 2.501379 4.025192 3.898988 2.748961 3.955479 2.160996 1.094950 2.190147 3.394351 3.447123 2.585296 0.000000 4.756382 6.080052 4.022015 2.481228 2.104116 2.746278 6.308323 3.919996 3.441986 2.193340 3.307292 1.092564 5.444071 4.368301 0.000000 2.274806 3.240633 6.873508 7.487570 4.172162 6.523581 1.020621 2.719629 4.104241 5.126570 2.861440 5.142220 2.110439 4.557066 6.161562 0.000000 4.015237 2.511297 7.041583 8.148371 5.501884 7.014017 1.020256 3.421210 4.516969 5.806401 4.163562 6.207782 2.047153 4.546632 7.289294 1.768029 0.000000 1.1432320 0.4584281 0.3272188 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= 142 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 21194 LenC2= 3692 LenP2D= 12809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.32D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1079.73548933089 -1079.16515652206 0.570332808830 -1079.58354404342 -0.418387521355 -1077.68717818430 1.896365859120 -1080.04826858180 -2.361090397497 -1079.97030128573 0.077967296064 -1080.03875009607 -0.068448810336 -1080.07762391631 -0.038873820238 -1080.09266442182 -0.015040505511 -1080.09403758768 -0.001373165867 -1080.09416095341 -0.000123365724 -1080.09416656008 -0.000005606675 -1080.09416722171 -0.000000661623 -1080.09427851182 -0.000111290113 -1080.09427860600 -0.000000094182 -1080.09427833392 0.000000272076 -1080.09427862133 -0.000000287409 -1080.09427868867 -0.000000067336 -1080.09427869045 -0.000000001783 -1080.09427869054 -0.000000000092 -1080.09427869058 -0.000000000040 -1080.09427869057 0.000000000010 -1080.09427869 22 1.077155326927e+03 -4.252791672259e+03 1.241154182576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255894. IVT= 85160 IEndB= 85160 NGot= 2818572288 MDV= 2760904583 LenX= 2760904583 LenY= 2760882826 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06128801e+00 2.33977825e-01 -1.51982026e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 -0.038762146 -0.013858292 0.000000856 -0.011252274 0.009069956 0.030687153 -0.004942036 0.049990229 0.000402784 0.031788875 -0.037498609 -0.000828390 0.002198464 0.004589632 0.001000752 0.008506719 0.002725178 0.000309657 0.011509671 -0.006940252 -0.003098265 0.010821559 0.002255701 -0.010368340 0.000434003 0.019269185 0.000101134 -0.023190141 -0.003322053 0.001610320 0.024271931 -0.018183102 -0.000194528 0.007954682 -0.033045788 -0.000425040 -0.029633600 0.019928512 -0.020985322 0.003679305 0.003829435 0.000025881 0.008284651 0.001134630 -0.000242216 0.002707324 -0.002581155 -0.003502361 -0.004376988 0.002636793 0.005505925 0.049990229 0.016092601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1080.11705227003 -1080.11716275935 -0.000110489322 -1080.11716143127 0.000001328083 -1080.11716287541 -0.000001444147 -1080.11716197250 0.000000902917 -1080.11714273944 0.000019233054 -1080.11714108159 0.000001657848 -1080.11714298894 -0.000001907349 -1080.11714267753 0.000000311410 -1080.11714298904 -0.000000311511 -1080.11714301637 -0.000000027323 -1080.11714301648 -0.000000000117 -1080.11714301650 -0.000000000019 -1080.11714301651 -0.000000000006 -1080.11714302 14 1.076207591411e+03 -4.217077184626e+03 1.223910148737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255894. IVT= 85160 IEndB= 85160 NGot= 2818572288 MDV= 2760904583 LenX= 2760904583 LenY= 2760882826 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.750861 -18.826898 -18.826299 -18.764768 -14.238602 -14.065370 -14.050636 -10.053393 -10.046211 -10.012363 -10.004515 -9.993604 -9.979842 -9.229898 -7.055401 -7.042097 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1.297444 1.317038 1.357921 1.415375 1.523000 1.672702 1.721878 5.830760 5.867948 5.914815 8.818548 22.217814 22.441537 22.509414 22.551717 22.590003 22.680874 31.316584 31.434223 31.466536 41.423227 41.524416 41.530230 217.726998 137.016724 29.116628 29.116744 29.117517 22.046724 22.045036 22.045130 15.956309 15.957896 15.953273 15.954309 15.954317 15.952842 21.398103 20.479404 20.497443 20.497029 2.500246 2.815653 2.456376 1.897741 2.144955 2.342319 2.099890 2.101009 2.250068 1.700126 1.825096 1.934041 1.809034 1.459971 1.856834 1.682373 2.037645 2.292258 1.887126 1.208036 1.469836 1.971756 1.435539 2.342934 1.742759 2.427933 1.535217 2.451588 2.274077 1.854270 2.204016 2.561630 2.051321 2.374696 2.446138 1.682356 2.119659 2.863361 2.160597 2.916057 2.175565 1.732116 1.673786 2.197370 1.911876 2.233795 2.559464 1.153786 1.832039 2.504913 1.268695 1.946608 1.516980 1.302152 2.157609 1.294431 1.369418 1.425073 1.936774 2.007560 2.098328 1.380065 2.598811 2.636581 2.006327 1.628977 2.292978 1.591924 2.299370 3.035953 2.468959 2.040846 2.900749 2.629670 2.666843 1.973218 2.897133 3.194674 2.123555 2.048498 2.269243 2.558133 2.388137 2.579500 2.998220 2.611116 2.665989 2.314085 2.431594 2.668697 2.799843 2.466851 2.629692 2.771378 2.790655 2.788424 2.764654 2.735671 2.964332 2.740931 3.029209 3.009291 3.588075 2.929354 2.889355 3.166512 3.484490 3.879665 3.827332 4.897411 5.120656 5.347573 16.516374 16.570336 16.513990 34.890071 57.411263 57.410406 57.397140 57.401154 57.395065 57.388903 80.066786 80.073774 80.068578 105.851532 105.841091 105.842283 561.991792 1.076207591411D+03 PT2050.500S Sat Sep 2 16:01:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N N N C C C C C C H H H H 0.104952 -0.205207 -0.188167 -0.186952 0.094818 0.034591 -0.598620 0.462311 -0.401405 0.416740 -0.505663 -0.449513 0.111630 0.321040 0.312300 0.326906 0.350241 0.00000 -14.06537 -14.05064 -10.05339 -10.04621 -10.01236 -10.00451 -9.99360 -9.97984 -9.22990 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22397 0.97528 1.00924 1.09652 0.92012 1.78785 1.79822 1.80089 0.22821 0.22737 0.22774 0.73553 0.86824 0.89640 0.65401 0.86735 0.94007 1.13253 0.85918 0.97393 0.86497 1.28402 1.05014 1.03939 0.44951 0.23339 0.37977 1.13278 0.85878 0.99475 0.93277 1.36062 0.88212 1.03634 0.44066 0.18158 0.35903 1.13278 0.85880 0.99354 0.93473 1.09637 1.13476 1.04909 0.30009 0.32249 0.36822 1.15971 0.83035 0.88851 0.72620 0.92375 1.16183 0.85469 -0.14460 0.24385 0.26782 1.15966 0.83047 0.89488 0.64528 0.99132 0.95182 0.96777 0.16650 0.05563 0.30186 1.15913 0.83125 0.82699 0.73797 0.97093 1.01988 1.15185 0.19272 0.22002 0.50316 1.17438 0.81391 0.75699 0.45840 0.91362 0.88499 0.79560 -0.07052 -0.27546 0.20402 1.17441 0.81392 0.76338 0.58685 0.90074 0.99315 0.70693 0.01224 0.18636 0.16997 1.17436 0.81395 0.76749 0.35623 0.81306 0.93408 0.84041 -0.08711 -0.19369 0.21612 1.17445 0.81396 0.74478 0.73616 0.81165 0.89656 0.80547 0.03534 0.16885 0.21403 1.17442 0.81405 0.77264 0.54141 0.90631 0.93815 0.73607 0.17034 0.16592 0.17984 1.17453 0.81405 0.79063 0.22235 0.86136 0.87197 0.75294 0.07736 0.08024 0.15611 0.49327 0.15780 0.50546 0.18468 0.48130 0.19602 0.48549 0.16605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N N N C C C C C C H H H H -0.000875 -0.266831 -0.179439 -0.190848 0.087893 0.034825 -0.613898 0.344060 -0.307953 0.365085 -0.401254 -0.399153 0.198463 0.348923 0.309867 0.322679 0.348457 0.00000 -1.67995565e+00 -6.70207467e-01 -4.28930953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2700 -1.7035 -1.0902 4.7248 -79.2211 -94.6600 -80.0182 -4.9883 0.2468 -2.7203 5.4120 -10.0269 4.6149 -4.9883 0.2468 -2.7203 -98.3214 -2.0943 54.8574 19.3944 7.5677 -11.5570 12.9698 7.0169 18.3764 1.4641 -2395.7440 -1218.0825 -213.7282 -159.6774 -223.1923 -55.4552 -98.1261 -243.1353 -83.2664 -581.6101 -437.2736 -220.9726 -49.0206 -81.5899 -17.9245 0 -1080.117143 7.528E-9 3.499E-5 4.0237043,-7.4547683,3.431064,-3.7086568,0.1834868,-2.0224786 C01 [X(C6H4Cl1N3O3)] -1.6799556 -0.6702075 -0.428931 @ 0.000038528 0.000039180 -0.000036941 -0.000002478 -0.000037505 0.000016438 -0.000002999 -0.000005962 0.000034884 0.000003251 0.000013509 0.000007422 0.000021694 0.000045451 -0.000007816 -0.000031388 -0.000013675 -0.000057256 -0.000093197 0.000016322 -0.000061231 -0.000006202 -0.000004826 -0.000039953 0.000055362 0.000030594 -0.000010923 -0.000019945 0.000011791 -0.000005966 -0.000057066 -0.000017723 0.000119778 0.000000511 -0.000020149 -0.000014660 0.000068727 -0.000036732 -0.000016743 -0.000016508 -0.000010185 0.000015764 -0.000003712 0.000012741 0.000036126 0.000020654 -0.000011643 0.000021385 0.000024767 -0.000011189 -0.000000309 197.5354999999999 AuxInfo=1/0/N:9,12,10,8,11,13,1,7,5,6,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:17ClO1O1O1N2NNC3C3C3C3C3C3HHHH/rB:;;;;s3s4;;;s8;s6s9;s1s5s8;s5s10;s2s7s8;s9;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000151622 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H4ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.5354999999999 0 1 AuxInfo=1/0/N:9,12,10,8,11,13,1,7,5,6,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:17ClO1O1O1N2NNC3C3C3C3C3C3HHHH/rB:;;;;s3s4;;;s8;s6s9;s1s5s8;s5s10;s2s7s8;s9;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29336.inp" -scrdir="/scratch/" chk=000151622-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 000151622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000152 0.000053 0.019463 0.005596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.8422935938 146 340 146 51 51 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5354999999999 AuxInfo=1/0/N:9,12,10,8,11,13,1,7,5,6,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:17ClO1O1O1N2NNC3C3C3C3C3C3HHHH/rB:;;;;s3s4;;;s8;s6s9;s1s5s8;s5s10;s2s7s8;s9;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.710564 0.000000 6.790770 4.750966 0.000000 6.676520 6.251409 2.285418 0.000000 2.659345 4.866689 4.776616 4.133206 0.000000 6.041011 5.002566 1.287566 1.290156 3.751918 0.000000 3.096295 2.310953 6.394513 7.305099 4.485934 6.227611 0.000000 2.868306 2.413568 4.207988 4.817187 2.458334 3.806016 2.505577 0.000000 4.138209 2.719895 2.788933 3.646268 2.804127 2.501702 3.731020 1.419380 0.000000 4.558882 4.122746 2.376549 2.371395 2.401175 1.484729 4.939701 2.445967 1.403671 0.000000 1.840720 3.778232 4.959477 4.916774 1.342080 4.208160 3.145902 1.425622 2.397680 2.723790 0.000000 3.955952 5.014192 3.654536 2.776707 1.356677 2.505464 5.235367 2.827741 2.442293 1.412273 2.327977 0.000000 3.445706 1.269626 5.043639 6.109828 3.918359 4.966878 1.372548 1.530248 2.471009 3.787302 2.694143 4.351571 0.000000 5.023198 2.287710 2.501379 4.025192 3.898988 2.748961 3.955479 2.160996 1.094950 2.190147 3.394351 3.447124 2.585296 0.000000 4.756382 6.080052 4.022015 2.481228 2.104115 2.746277 6.308323 3.919996 3.441986 2.193340 3.307293 1.092563 5.444071 4.368301 0.000000 2.274806 3.240633 6.873509 7.487570 4.172162 6.523581 1.020621 2.719628 4.104241 5.126569 2.861439 5.142220 2.110439 4.557066 6.161562 0.000000 4.015237 2.511298 7.041584 8.148371 5.501885 7.014017 1.020256 3.421210 4.516969 5.806401 4.163562 6.207783 2.047153 4.546632 7.289295 1.768030 0.000000 C6H4ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5354999999999 AuxInfo=1/0/N:9,12,10,8,11,13,1,7,5,6,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:17ClO1O1O1N2NNC3C3C3C3C3C3HHHH/rB:;;;;s3s4;;;s8;s6s9;s1s5s8;s5s10;s2s7s8;s9;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.1432319 0.4584281 0.3272188 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= 4095 NPrTT= 21194 LenC2= 3692 LenP2D= 12809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.32D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1079.73366958843 -1078.68009094112 1.053578647319 -1079.41488835918 -0.734797418061 -1077.99550417995 1.419384179228 -1080.00653028499 -2.011026105039 -1079.69588901712 0.310641267864 -1080.03218359355 -0.336294576421 -1080.10953742548 -0.077353831931 -1080.11292261884 -0.003385193360 -1080.11700193021 -0.004079311369 -1080.11717886125 -0.000176931043 -1080.11718480836 -0.000005947114 -1080.11715599538 0.000028812981 -1080.11715413073 0.000001864650 -1080.11715618379 -0.000002053058 -1080.11715610130 0.000000082495 -1080.11715622128 -0.000000119983 -1080.11715622779 -0.000000006511 -1080.11715622829 -0.000000000500 -1080.11715622837 -0.000000000080 -1080.11715622834 0.000000000031 -1080.11715623 21 1.076207396607e+03 -4.217076628230e+03 1.223909781801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59256130. IVT= 85396 IEndB= 85396 NGot= 2818572288 MDV= 2760904347 LenX= 2760904347 LenY= 2760882590 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176087. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.97D-15 1.85D-09 XBig12= 4.28D+02 1.25D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.97D-15 1.85D-09 XBig12= 4.72D+02 4.08D+00. 51 vectors produced by pass 2 Test12= 8.97D-15 1.85D-09 XBig12= 1.60D+00 2.24D-01. 51 vectors produced by pass 3 Test12= 8.97D-15 1.85D-09 XBig12= 3.03D-03 6.73D-03. 49 vectors produced by pass 4 Test12= 8.97D-15 1.85D-09 XBig12= 8.44D-07 1.36D-04. 18 vectors produced by pass 5 Test12= 8.97D-15 1.85D-09 XBig12= 7.01D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 8.97D-15 1.85D-09 XBig12= 2.26D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 273 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.344 1.845 121.292 0.064 -0.046 40.080 335.103 14.366 330.559 0.353 -0.415 57.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.200S Sat Sep 2 16:02:22 2017 -100.75086 -18.82690 -18.82630 -18.76478 -14.23860 -14.06538 -14.05064 -10.05341 -10.04622 -10.01237 -10.00453 -9.99362 -9.97985 -9.22990 -7.05540 -7.04210 -7.04174 -1.13703 -0.98237 -0.98073 -0.94690 -0.86072 -0.82808 -0.81021 -0.76689 -0.68291 -0.64944 -0.60611 -0.57192 -0.53503 -0.52106 -0.51670 -0.49669 -0.48855 -0.46340 -0.45503 -0.43468 -0.41372 -0.40305 -0.39295 -0.37909 -0.34418 -0.31710 -0.31285 -0.29272 -0.28806 -0.28574 -0.26787 -0.26385 -0.25842 -0.23842 -0.16656 -0.12991 -0.09733 -0.06621 -0.02912 0.02967 0.05331 0.05548 0.09312 0.09702 0.10957 0.11805 0.14082 0.15159 0.16544 0.19011 0.21052 0.21433 0.22190 0.23914 0.25573 0.26083 0.26870 0.28979 0.30339 0.31195 0.31945 0.33244 0.33862 0.34865 0.35346 0.37125 0.38932 0.41497 0.41670 0.42317 0.47213 0.47724 0.48845 0.51028 0.51390 0.52265 0.54052 0.54516 0.58674 0.59290 0.59592 0.61718 0.65271 0.65329 0.65921 0.67391 0.71338 0.71700 0.73250 0.76110 0.76314 0.77687 0.80775 0.83468 0.83569 0.90134 0.92932 0.94845 0.97631 0.98566 1.03688 1.07313 1.09494 1.12007 1.22176 1.29736 1.31706 1.35796 1.41533 1.52299 1.67271 1.72189 5.83080 5.86795 5.91474 8.81853 22.21780 22.44153 22.50940 22.55171 22.58999 22.68086 31.31659 31.43422 31.46652 41.42323 41.52441 41.53022 217.72700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N N N C C C C C C H H H H -0.000876 -0.266799 -0.179431 -0.190859 0.087958 0.034827 -0.613868 0.344103 -0.308076 0.365230 -0.401318 -0.399372 0.198479 0.348976 0.309911 0.322663 0.348452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N N N C C C C C C -0.000876 -0.266799 -0.179431 -0.190859 0.087958 0.034827 0.057247 0.344103 0.040900 0.365230 -0.401318 -0.089461 0.198479 0.00000 -1.78855702e+00 -5.06328080e-01 -1.10622979e-02 1.66344250e+02 1.84457329e+00 1.21292254e+02 6.40191744e-02 -4.58885556e-02 4.00797446e+01 0.0031 0.0031 0.0035 3.4955 7.6709 8.6969 32.3492 43.8222 69.1637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3280 43.8146 69.1599 143.7648 150.8892 233.7711 286.2267 294.3352 304.6779 345.7429 434.1102 462.4040 483.1994 493.0531 560.2519 579.0134 584.6370 626.8972 660.7419 683.7140 727.4023 728.7229 771.2644 875.9286 953.0241 1009.1446 1017.5502 1074.5030 1100.1396 1105.1530 1202.6018 1220.0372 1327.9487 1332.9288 1378.0731 1384.5324 1406.9018 1521.9017 1571.4526 1593.4590 1638.1066 3165.2706 3186.2562 3488.5012 3646.9167 6.1795 13.7893 10.0303 5.8086 11.3051 15.1358 8.3180 19.7547 7.7324 5.4695 3.7734 11.3773 3.8301 9.9451 4.8860 1.2234 4.5840 1.4667 6.7801 4.0698 5.2747 11.7176 6.6367 8.5214 1.4727 1.3936 5.4441 1.9458 1.6987 8.0317 3.0610 3.3597 2.7009 10.0769 6.7143 2.9455 6.1232 6.6967 3.4993 2.8844 2.2814 1.0921 1.0939 1.0469 1.1035 0.0038 0.0156 0.0283 0.0707 0.1516 0.4873 0.4015 1.0083 0.4229 0.3852 0.4190 1.4333 0.5269 1.4245 0.9036 0.2417 0.9231 0.3396 1.7440 1.1209 1.6444 3.6662 2.3260 3.8521 0.7881 0.8362 3.3211 1.3236 1.2113 5.7797 2.6083 2.9464 2.8062 10.5485 7.5126 3.3267 7.1410 9.1386 5.0913 4.3150 3.6070 6.4466 6.5433 7.5063 8.6469 10.7436 0.2878 0.5733 3.5061 0.4299 6.3264 6.9742 4.1894 17.5979 6.1639 0.0804 12.8688 1.8494 17.2042 25.7752 30.1451 0.6102 199.9886 9.9354 71.0075 0.4320 9.7693 21.0206 41.5718 13.6063 17.7704 58.9226 6.7783 13.9685 44.1649 158.8723 150.6720 66.8078 10.7486 138.3064 163.4250 2.6165 19.3037 146.6262 48.3069 299.4950 25.2263 1.5930 49.5296 109.9255 17 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.39 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.43 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.68 0.00 0.00 -0.42 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 0.64 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.27 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.34 0.00 0.00 -0.40 0.00 0.00 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