Gaussian 09 GINC-KIMIK2033 CBGUSER 000074066 EM64L-G09RevD.01 6-Jun-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 156.09779999999995 0 1 AuxInfo=1/0/N:12,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s1;s5;s5;s6s7;s6s8;s2s3s4;s1;s7;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1032.inp" -scrdir="/scratch/" chk=000074066.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 000074066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 12 12 12 6 12 11 5 11 17 11 21 22 7 8 9 10 9 13 10 14 15 16 18 19 20 1.3609 1.4269 1.2284 1.3952 1.4047 1.0172 1.3884 1.0145 1.0144 1.3948 1.3949 1.3949 1.3948 1.3949 1.0873 1.3949 1.0811 1.0846 1.0867 1.0953 1.0953 1.0949 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 5 5 11 11 11 21 3 3 7 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 3 1 1 1 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 17 17 21 22 22 7 8 8 9 10 10 9 13 13 10 14 14 7 15 15 8 16 16 3 4 4 18 19 20 19 20 20 117.0802 128.4293 115.7111 115.8596 121.1075 121.7506 117.1419 119.9954 120.0031 120.0014 119.9977 120.0008 120.0014 120.0003 120.7237 119.276 119.9983 124.245 115.7567 119.9983 123.8403 116.1613 120.0003 120.2579 119.7419 126.7916 121.5497 111.6587 111.5508 111.548 107.1667 112.285 106.9663 106.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 12 12 6 6 6 11 11 17 17 5 5 17 17 21 21 22 22 3 3 8 8 3 3 7 7 1 1 10 10 1 1 9 9 5 5 13 13 5 5 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 12 12 12 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 9 10 18 19 20 7 8 7 8 2 4 2 4 2 3 2 3 9 13 9 13 10 14 10 14 7 15 7 15 8 16 8 16 6 15 6 15 6 16 6 16 -0.0056 -179.9232 63.2208 -63.2423 179.9884 -179.9723 0.0087 0.0111 179.9922 -0.0168 179.9802 179.9998 -0.0032 -0.0088 179.9941 -179.9932 0.0097 179.9953 -0.0128 0.0142 -179.9939 -179.9858 0.0126 -0.0047 179.9936 -179.9129 0.0729 0.0047 179.9905 179.9223 -0.058 0.0047 -179.9756 -0.0142 179.9989 179.9938 0.0069 -0.0047 179.9757 179.9968 -0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 107 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3939 LenP2D= 13786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.68D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01336 0.01630 0.01691 0.01733 0.01755 0.01845 0.01845 0.02031 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02166 0.02209 0.10017 0.10668 0.12529 0.15906 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16053 0.16193 0.21745 0.22474 0.22931 0.23345 0.24372 0.24915 0.25120 0.30020 0.34008 0.34209 0.34268 0.35117 0.35203 0.35408 0.35704 0.38055 0.38428 0.42254 0.43546 0.44228 0.44810 0.45219 0.45257 0.46171 0.46450 0.46761 0.47156 0.49049 0.54991 0.56851 0.87886 RFO step: Lambda=-3.52671581D-06. 1 2 3 0.00186136 0.00000195 0.00000000 0.00000124 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.65983 2.76296 2.39448 2.69380 2.64923 1.93033 2.64271 1.92138 1.92272 2.67870 2.68920 2.67540 2.67625 2.66699 2.07584 2.65511 2.06248 2.06722 2.06811 2.09474 2.09474 2.07836 2.04587 2.22782 2.00420 2.05116 2.02744 2.17726 2.07848 2.05222 2.15327 2.07769 2.17832 2.01795 2.08692 2.11550 2.09179 2.07590 2.08936 2.08055 2.11328 2.08405 2.11803 2.08110 2.11284 2.06764 2.10270 2.17818 2.11876 1.98624 1.94579 1.94578 1.83800 1.90713 1.91297 1.91297 0.00013 -3.14149 1.06819 -1.06842 3.14148 -3.14150 0.00012 0.00004 -3.14154 -0.00001 3.14147 -3.14154 -0.00006 -0.00009 -3.14157 3.14155 0.00006 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00002 0.00001 3.14159 3.14157 -0.00001 0.00000 -3.14158 -3.14157 0.00001 0.00000 3.14158 0.00000 3.14158 3.14159 -0.00001 -0.00001 -3.14159 -3.14159 0.00002 0.00002 -0.00001 0.00004 0.00047 0.00011 0.00004 0.00031 -0.00010 0.00010 0.00000 0.00028 0.00000 0.00007 0.00044 -0.00004 0.00040 -0.00006 0.00003 0.00001 -0.00010 -0.00010 0.00011 0.00002 0.00074 -0.00029 -0.00045 0.00014 -0.00003 -0.00011 -0.00003 0.00014 -0.00012 -0.00005 0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00006 0.00017 -0.00022 0.00005 0.00013 -0.00018 -0.00002 -0.00003 0.00005 0.00029 -0.00008 -0.00021 -0.00006 -0.00006 -0.00018 0.00027 0.00001 0.00001 0.00000 0.00000 0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00040 -0.00005 0.00018 0.00044 0.00002 0.00012 0.00002 0.00003 0.00021 0.00022 0.00002 0.00012 0.00005 0.00007 0.00018 -0.00001 0.00020 0.00006 0.00014 0.00014 0.00012 -0.00052 0.00064 -0.00024 -0.00040 0.00016 -0.00005 -0.00011 -0.00046 0.00070 -0.00024 -0.00026 0.00031 -0.00005 0.00015 0.00000 -0.00015 0.00009 0.00019 -0.00028 0.00003 -0.00018 0.00015 0.00002 0.00014 -0.00015 0.00039 0.00001 -0.00040 0.00010 0.00010 0.00007 -0.00030 0.00002 0.00002 0.00000 0.00000 -0.00013 0.00012 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00016 -0.00011 0.00038 -0.00029 0.00006 0.00055 -0.00024 0.00017 -0.00025 0.00010 0.00000 -0.00003 0.00076 -0.00019 0.00058 -0.00008 -0.00015 -0.00005 -0.00043 -0.00043 0.00018 0.00086 0.00146 -0.00029 -0.00117 0.00077 -0.00015 -0.00062 0.00096 -0.00095 -0.00001 0.00005 -0.00002 -0.00003 -0.00014 -0.00004 0.00018 0.00017 0.00094 -0.00111 0.00016 0.00109 -0.00125 -0.00015 -0.00021 0.00036 0.00018 0.00009 -0.00027 -0.00024 -0.00023 -0.00133 0.00238 -0.00037 -0.00037 -0.00003 -0.00001 0.00140 -0.00134 0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00010 0.00016 -0.00014 0.00012 0.00013 -0.00012 0.00013 -0.00012 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00018 -0.00024 -0.00015 0.00056 0.00014 0.00008 0.00066 -0.00021 0.00020 -0.00004 0.00032 0.00002 0.00008 0.00081 -0.00012 0.00076 -0.00009 0.00005 0.00001 -0.00029 -0.00029 0.00029 0.00035 0.00210 -0.00053 -0.00157 0.00093 -0.00020 -0.00073 0.00050 -0.00025 -0.00025 -0.00021 0.00029 -0.00008 0.00001 -0.00004 0.00003 0.00026 0.00113 -0.00139 0.00019 0.00091 -0.00110 -0.00013 -0.00007 0.00021 0.00058 0.00010 -0.00068 -0.00015 -0.00014 -0.00126 0.00208 -0.00035 -0.00035 -0.00003 -0.00001 0.00127 -0.00122 0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00011 0.00017 -0.00015 0.00013 0.00013 -0.00014 0.00015 -0.00013 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 2.65964 2.76272 2.39433 2.69436 2.64937 1.93041 2.64337 1.92117 1.92292 2.67866 2.68952 2.67542 2.67634 2.66779 2.07571 2.65587 2.06239 2.06728 2.06812 2.09445 2.09445 2.07865 2.04622 2.22992 2.00367 2.04959 2.02837 2.17706 2.07775 2.05272 2.15301 2.07745 2.17811 2.01824 2.08684 2.11551 2.09175 2.07593 2.08962 2.08167 2.11189 2.08424 2.11894 2.08001 2.11271 2.06757 2.10291 2.17876 2.11886 1.98556 1.94565 1.94565 1.83674 1.90922 1.91262 1.91262 0.00010 -3.14150 1.06945 -1.06964 3.14150 -3.14152 0.00008 0.00005 -3.14154 -0.00012 -3.14154 3.14150 0.00008 0.00005 3.14147 -3.14149 -0.00007 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00002 0.00000 3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000738 0.000149 0.008093 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.147837e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 12 12 12 6 12 11 5 11 17 11 21 22 7 8 9 10 9 13 10 14 15 16 18 19 20 1.4075 1.4621 1.2671 1.4255 1.4019 1.0215 1.3985 1.0168 1.0175 1.4175 1.4231 1.4158 1.4162 1.4113 1.0985 1.405 1.0914 1.0939 1.0944 1.1085 1.1085 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 5 5 11 11 11 21 3 3 7 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 3 1 1 1 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 17 17 21 22 22 7 8 8 9 10 10 9 13 13 10 14 14 7 15 15 8 16 16 3 4 4 18 19 20 19 20 20 117.2199 127.6449 114.8322 117.5229 116.164 124.7479 119.088 117.5837 123.3732 119.0431 124.8083 115.6198 119.5719 121.209 119.851 118.94 119.7116 119.2065 121.0818 119.4074 121.3541 119.2384 121.0569 118.4671 120.476 124.8006 121.3963 113.8032 111.4857 111.4852 105.3098 109.2707 109.605 109.605 -DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 6 6 6 11 11 17 17 5 5 17 17 21 21 22 22 3 3 8 8 3 3 7 7 1 1 10 10 1 1 9 9 5 5 13 13 5 5 14 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 6 6 12 12 12 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 9 10 18 19 20 7 8 7 8 2 4 2 4 2 3 2 3 9 13 9 13 10 14 10 14 7 15 7 15 8 16 8 16 6 15 6 15 6 16 6 0.0072 -179.9943 61.2026 -61.216 179.9935 -179.9945 0.0066 0.0022 -179.9967 -0.0004 -180.0067 180.003 -0.0033 -0.005 180.0011 -180.0027 0.0034 -179.9993 0.0008 -0.0003 -180.0002 179.9994 -0.0013 0.0005 179.9998 179.9987 -0.0007 0.0002 -179.9992 -179.9986 0.0008 0.0 179.9994 0.0 179.9994 179.9998 -0.0007 -0.0004 180.0002 -179.9996 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s1;s5;s5;s6s7;s6s8;s2s3s4;s1;s7;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.520332 0.000000 5.545848 2.355621 0.000000 7.779870 2.285078 2.310960 0.000000 4.150611 3.009571 1.395237 3.665125 0.000000 1.360891 5.267650 4.184957 6.425652 2.789721 0.000000 3.658413 4.388337 2.416185 4.699639 1.394798 2.416023 0.000000 3.658368 2.863983 2.416377 4.325186 1.394911 2.415949 2.415976 0.000000 2.386628 5.348206 3.690762 6.001247 2.415949 1.394911 1.394896 2.789737 0.000000 2.386567 4.189063 3.690893 5.712760 2.416023 1.394798 2.789752 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-0.40858 -0.13456 0.29627 0.04315 0.30744 0.00381 0.07221 -1.80275 1.24876 0.13670 -0.86745 0.14062 0.56419 1.43346 0.22086 0.66351 0.46925 -0.06523 0.21951 0.00730 0.00319 0.25116 0.01659 0.27213 0.19309 -0.10426 0.53237 -0.33106 -0.22366 0.35778 -0.19206 -0.17806 0.01581 -0.03391 0.01808 -0.00175 0.01013 -0.00178 -0.00937 -0.02045 0.00552 -0.01868 0.01068 -0.01312 0.00090 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13220 0.85948 0.93861 0.87979 0.99223 1.16782 1.31603 0.14840 0.33114 0.47166 1.13243 0.85928 0.96912 0.83467 1.30442 1.03978 1.07324 0.44301 0.20638 0.39636 1.15905 0.83121 0.81836 0.72822 0.97205 0.97332 1.20547 0.14184 0.15007 0.50094 1.15907 0.83137 0.81969 0.72601 0.96653 0.97018 1.22213 0.21860 0.18156 0.57325 1.17430 0.81408 0.76627 0.25360 0.82773 0.95688 0.83188 -0.09140 -0.22846 0.19360 1.17436 0.81403 0.77733 0.25359 0.79060 0.95528 0.83243 -0.05408 -0.08722 0.19436 1.17428 0.81407 0.74333 0.54719 0.92403 0.92383 0.80657 0.14566 0.14442 0.26426 1.17430 0.81408 0.75112 0.53731 0.94747 0.93459 0.77028 0.05226 0.11002 0.23541 1.17426 0.81412 0.74738 0.50379 0.93373 0.92284 0.80735 0.05885 0.10640 0.28722 1.17431 0.81406 0.74843 0.54395 0.92221 0.94019 0.78384 0.03916 0.15693 0.24995 1.17444 0.81446 0.79342 0.10015 0.85349 0.87290 0.78873 0.13619 0.05805 0.14511 1.17428 0.81430 0.74839 0.67733 0.85643 0.83965 0.97138 0.16540 0.13505 0.18177 0.52091 0.26094 0.51019 0.17863 0.52042 0.23132 0.51555 0.23283 0.50417 0.21295 0.51700 0.26311 0.51700 0.26315 0.51677 0.23431 0.48813 0.16909 0.49944 0.20560 -0.4296 5.6859 0.0029 5.7021 -49.5792 -65.1527 -74.8278 -7.7766 0.0048 0.0028 13.6074 -1.9661 -11.6413 -7.7766 0.0048 0.0028 -42.2952 7.4095 -0.0067 -6.2885 68.6812 0.0684 1.2599 -4.3933 -0.0057 -0.0044 -2266.8966 -407.8088 -82.8862 -74.8002 0.0017 -57.1098 -0.0059 -0.0032 -0.0061 -585.0793 -557.2477 -97.9829 0.0252 -0.0186 6.0674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s1;s5;s5;s6s7;s6s8;s2s3s4;s1;s7;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.607366 0.000000 5.670118 2.366124 0.000000 7.933185 2.325405 2.345967 0.000000 4.245015 2.997020 1.425496 3.721283 0.000000 1.407521 5.344726 4.265059 6.543225 2.841046 0.000000 3.764272 4.394320 2.431596 4.752229 1.417507 2.440974 0.000000 3.697994 2.910572 2.507776 4.441633 1.423063 2.456176 2.448062 0.000000 2.502102 5.398128 3.740753 6.086023 2.464614 1.415763 1.411308 2.839886 0.000000 2.389688 4.262684 3.773931 5.833514 2.445647 1.416213 2.807662 1.405025 2.447255 0.000000 6.639208 1.267107 1.401912 1.398460 2.537425 5.273253 3.772594 3.065550 4.992310 4.466720 0.000000 1.462094 7.792688 6.528241 8.861430 5.144632 2.449787 4.298026 4.904302 2.887744 3.724326 7.655038 0.000000 4.661702 4.910467 2.642671 4.740498 2.183136 3.431569 1.098485 3.446140 2.167677 3.906125 4.043055 4.950255 0.000000 4.568450 2.185693 2.750079 4.156185 2.175327 3.449447 3.434256 1.091416 3.931260 2.179134 2.767680 5.868394 4.344699 0.000000 2.797205 6.427604 4.598455 6.914928 3.446542 2.193801 2.167178 3.933633 1.093928 3.448827 5.922459 2.590295 2.477191 5.024938 0.000000 2.564915 4.709140 4.676050 6.554957 3.442837 2.163536 3.901898 2.175206 3.429653 1.094396 5.158991 4.023062 5.000311 2.523548 4.344430 0.000000 6.151755 3.245503 1.021488 2.466814 2.073285 4.753596 2.532357 3.380896 3.941623 4.518929 2.081415 6.822668 2.293494 3.750927 4.611481 5.500001 0.000000 2.133941 7.944815 6.517304 8.846083 5.196384 2.774240 4.221735 5.135746 2.872722 4.093185 7.705352 1.108489 4.740316 6.138183 2.381685 4.521079 6.715461 0.000000 2.133935 7.945012 6.517438 8.846270 5.196517 2.774328 4.221847 5.135876 2.872808 4.093295 7.705520 1.108490 4.740416 6.138320 2.381713 4.521173 6.715576 1.807914 0.000000 2.048534 8.639862 7.532092 9.847222 6.126595 3.330108 5.365821 5.729626 3.961606 4.438138 8.600368 1.099820 6.047271 6.616984 3.683419 4.497501 7.877979 1.804571 1.804571 0.000000 8.698368 2.512584 3.261847 1.016750 4.565910 7.332720 5.691950 5.089199 6.988172 6.494189 2.059954 9.704101 5.740731 4.612987 7.859121 7.106617 3.479144 9.721880 9.722085 10.658519 0.000000 8.246326 3.261712 2.583092 1.017459 4.006477 6.839282 4.782874 4.975898 6.179401 6.317351 2.147766 9.037425 4.536002 4.876679 6.886927 7.142436 2.276008 8.949749 8.949920 10.069184 1.753527 0.000000 3.3475685 0.3962633 0.3551413 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= 136 136 136 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3925 LenP2D= 13657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.826482356816 -569.769547843967 0.056934512849 -569.991528667997 -0.221980824030 -570.035720012590 -0.044191344592 -570.081030845549 -0.045310832960 -570.082976167067 -0.001945321517 -570.083190584495 -0.000214417428 -570.083233534032 -0.000042949538 -570.083236633238 -0.000003099206 -570.083244082657 -0.000007449419 -570.083244172697 -0.000000090040 -570.083244232147 -0.000000059450 -570.083244270831 -0.000000038683 -570.083244281266 -0.000000010435 -570.083244281706 -0.000000000441 -570.083244281725 -0.000000000019 -570.083244281743 -0.000000000018 -570.083244282 17 5.681671364221e+02 -2.664573180000e+03 8.600900510821e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69034632e-01 2.23700762e+00 1.13564987e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021784099 -0.030753204 -0.000027818 0.003909864 -0.050859594 -0.000003666 -0.017145784 0.010371183 0.000000433 -0.009503356 0.014839954 -0.000000324 -0.011737306 -0.005884235 0.000024131 -0.003464672 0.013811383 0.000094290 0.000068362 0.006327708 -0.000041852 0.014133998 -0.022779479 -0.000029929 -0.009359237 0.018175704 -0.000017671 0.000355833 -0.007736475 -0.000014089 -0.002523452 0.038206310 0.000005718 0.018893061 -0.000766357 -0.000005329 -0.002776021 0.006504742 0.000001507 -0.010993599 0.001659281 0.000005595 0.006504243 0.000758629 0.000001919 0.003342274 -0.004281071 -0.000003413 0.000683298 0.003689961 -0.000001518 -0.002504740 0.008354285 0.004204817 -0.002472985 0.008347352 -0.004192586 0.002964605 -0.005838530 -0.000001760 0.002230031 -0.005842166 -0.000001233 -0.002388518 0.003694619 0.000002779 0.050859594 0.011493314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -570.095896353582 -570.096097215213 -0.000200861630 -570.096071777988 0.000025437224 -570.096102958849 -0.000031180861 -570.096103903061 -0.000000944212 -570.096134938059 -0.000031034998 -570.096134939105 -0.000000001046 -570.096135030885 -0.000000091780 -570.096135060314 -0.000000029429 -570.096135066531 -0.000000006217 -570.096135067267 -0.000000000736 -570.096135067290 -0.000000000023 -570.096135067280 0.000000000010 -570.096135067 13 5.673931077335e+02 -2.641359434633e+03 8.489976354500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 V -18.785699 -18.726920 -14.038433 -14.020729 -10.032026 -9.955522 -9.947904 -9.947365 -9.909084 -9.906224 -9.896810 -9.894315 -0.960868 -0.957402 -0.863288 -0.823111 -0.764937 -0.684079 -0.673546 -0.634458 -0.576030 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85936 0.94525 0.90215 0.96360 1.14769 1.31737 0.16696 0.34887 0.48247 1.13250 0.85923 0.97094 0.85376 1.30031 1.01006 1.07747 0.45778 0.22040 0.41110 1.15908 0.83122 0.81829 0.73633 0.96141 0.97163 1.20095 0.14483 0.14941 0.49975 1.15908 0.83138 0.81925 0.72795 0.95954 0.97255 1.21904 0.21819 0.18643 0.57019 1.17437 0.81414 0.76341 0.30371 0.80788 0.94505 0.82307 -0.09590 -0.22216 0.20155 1.17445 0.81407 0.77442 0.31166 0.77104 0.94181 0.82088 -0.05470 -0.08071 0.20551 1.17433 0.81411 0.74382 0.56223 0.91212 0.91475 0.80144 0.13046 0.12868 0.27034 1.17435 0.81410 0.75160 0.54989 0.94125 0.92030 0.76296 0.06249 0.10691 0.23679 1.17432 0.81416 0.74644 0.51702 0.92238 0.91122 0.80341 0.06239 0.09273 0.28512 1.17435 0.81409 0.74941 0.55889 0.91451 0.93396 0.77674 0.03132 0.14629 0.25074 1.17450 0.81447 0.79371 0.12666 0.84431 0.86234 0.77972 0.13277 0.05572 0.15405 1.17435 0.81432 0.74774 0.68530 0.82573 0.84777 0.96192 0.14794 0.14576 0.18740 0.51607 0.27518 0.50466 0.18565 0.51598 0.24551 0.51140 0.23975 0.50044 0.21321 0.51179 0.27092 0.51179 0.27093 0.51327 0.24260 0.48703 0.16725 0.49443 0.20359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.266053 -0.293558 -0.472880 -0.663599 0.484877 0.321580 -0.452271 -0.320641 -0.329189 -0.350298 0.261729 -0.538241 0.208743 0.309694 0.238513 0.248849 0.286352 0.217282 0.217281 0.244130 0.345722 0.301978 0.00000 -1.51057698e-01 2.28469632e+00 3.56560311e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3840 5.8071 0.0001 5.8198 -47.8701 -65.1682 -75.4827 -8.4810 0.0038 0.0012 14.9702 -2.3279 -12.6424 -8.4810 0.0038 0.0012 -38.1512 7.2578 -0.0653 -6.5467 69.1861 -0.0109 1.5221 -4.9362 -0.0206 0.0041 -2323.8155 -415.2211 -84.1398 -83.4368 -0.0656 -53.5963 -0.0050 -0.1642 -0.0055 -599.8824 -585.4777 -99.9469 0.0094 -0.0509 8.6909 0 -570.0961351 6.033E-9 1.789E-4 11.129997,-1.7307042,-9.3992928,-6.3053803,0.0028354,0.0008714 C01 [X(C8H10N2O2)] -0.1510577 2.2846963 0.0000357 @ 0.000083645 -0.000009001 0.000002526 -0.000159815 -0.000033169 -0.000005838 -0.000203265 -0.000340240 -0.000002126 -0.000237397 -0.000098701 -0.000004422 0.000353736 0.000475721 -0.000002042 -0.000011505 -0.000033405 -0.000002021 -0.000372920 0.000154613 0.000000472 -0.000404390 0.000045995 0.000000883 0.000556695 -0.000272675 0.000000080 0.000249531 -0.000244908 -0.000000426 0.000193287 0.000046723 0.000014542 -0.000162888 0.000600143 -0.000001532 0.000004648 -0.000037760 -0.000000109 0.000173629 -0.000082228 -0.000000082 -0.000088041 0.000119370 0.000000223 0.000036408 -0.000001345 0.000000212 -0.000088663 0.000031201 -0.000000320 0.000031033 -0.000225537 0.000033017 0.000031479 -0.000225035 -0.000032345 0.000052120 -0.000145591 -0.000000265 0.000008096 0.000169381 -0.000000116 -0.000045422 0.000106448 -0.000000310 156.09779999999995 AuxInfo=1/0/N:12,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s1;s5;s5;s6s7;s6s8;s2s3s4;s1;s7;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000074066 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s1;s5;s5;s6s7;s6s8;s2s3s4;s1;s7;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24874.inp" -scrdir="/scratch/" chk=000074066-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 000074066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000589 0.000179 0.008525 0.002369 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.868418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.8725553123 140 328 140 44 44 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s1;s5;s5;s6s7;s6s8;s2s3s4;s1;s7;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.607365 0.000000 5.670118 2.366124 0.000000 7.933185 2.325405 2.345967 0.000000 4.245016 2.997020 1.425495 3.721282 0.000000 1.407521 5.344726 4.265058 6.543225 2.841046 0.000000 3.764272 4.394320 2.431596 4.752229 1.417507 2.440974 0.000000 3.697994 2.910571 2.507776 4.441633 1.423064 2.456176 2.448063 0.000000 2.502103 5.398127 3.740752 6.086023 2.464614 1.415763 1.411308 2.839886 0.000000 2.389689 4.262683 3.773931 5.833514 2.445647 1.416213 2.807662 1.405024 2.447256 0.000000 6.639208 1.267106 1.401912 1.398460 2.537425 5.273253 3.772594 3.065550 4.992310 4.466719 0.000000 1.462094 7.792687 6.528240 8.861430 5.144632 2.449787 4.298026 4.904302 2.887744 3.724327 7.655037 0.000000 4.661701 4.910466 2.642670 4.740498 2.183136 3.431569 1.098484 3.446141 2.167676 3.906124 4.043055 4.950255 0.000000 4.568450 2.185693 2.750079 4.156186 2.175327 3.449446 3.434256 1.091415 3.931260 2.179133 2.767680 5.868393 4.344699 0.000000 2.797204 6.427603 4.598455 6.914927 3.446542 2.193801 2.167178 3.933633 1.093927 3.448827 5.922458 2.590294 2.477191 5.024937 0.000000 2.564915 4.709139 4.676050 6.554958 3.442838 2.163536 3.901899 2.175206 3.429653 1.094396 5.158991 4.023062 5.000310 2.523548 4.344430 0.000000 6.151756 3.245502 1.021488 2.466814 2.073285 4.753596 2.532357 3.380896 3.941623 4.518929 2.081415 6.822668 2.293494 3.750927 4.611481 5.500002 0.000000 2.133941 7.944815 6.517304 8.846083 5.196385 2.774241 4.221736 5.135747 2.872722 4.093185 7.705352 1.108489 4.740316 6.138183 2.381685 4.521079 6.715461 0.000000 2.133935 7.945011 6.517438 8.846269 5.196517 2.774328 4.221846 5.135876 2.872808 4.093295 7.705519 1.108491 4.740416 6.138319 2.381713 4.521173 6.715575 1.807914 0.000000 2.048534 8.639862 7.532092 9.847222 6.126596 3.330108 5.365821 5.729626 3.961607 4.438139 8.600369 1.099820 6.047272 6.616984 3.683419 4.497501 7.877980 1.804571 1.804572 0.000000 8.698369 2.512584 3.261848 1.016751 4.565910 7.332721 5.691950 5.089200 6.988172 6.494189 2.059954 9.704101 5.740732 4.612988 7.859121 7.106617 3.479144 9.721880 9.722085 10.658520 0.000000 8.246326 3.261712 2.583093 1.017459 4.006477 6.839282 4.782874 4.975898 6.179400 6.317351 2.147766 9.037425 4.536002 4.876679 6.886927 7.142436 2.276008 8.949749 8.949919 10.069185 1.753527 0.000000 C8H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s1;s5;s5;s6s7;s6s8;s2s3s4;s1;s7;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.3475678 0.3962633 0.3551413 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= 4278 NPrTT= 22018 LenC2= 3925 LenP2D= 13657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.847146321026 -569.735294758086 0.111851562939 -569.998770003522 -0.263475245435 -570.052923650792 -0.054153647271 -570.092986244599 -0.040062593806 -570.095845916870 -0.002859672272 -570.096066913912 -0.000220997042 -570.096099874042 -0.000032960130 -570.096104260598 -0.000004386556 -570.096127900342 -0.000023639743 -570.096127764391 0.000000135951 -570.096128012951 -0.000000248560 -570.096128034442 -0.000000021491 -570.096128044260 -0.000000009818 -570.096128045029 -0.000000000769 -570.096128045039 -0.000000000010 -570.096128045059 -0.000000000020 -570.096128045 17 5.673931399515e+02 -2.641359503984e+03 8.489976806750e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.56D+02 1.45D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.05D+02 2.81D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 5.49D-01 8.76D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 4.17D-04 2.47D-03. 48 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.98D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.44D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 6.54D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.318 -1.609 106.736 -0.013 -0.001 49.413 299.345 -6.196 236.754 -0.022 -0.001 71.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT677.200S Tue Jun 6 20:44:07 2017 -18.78570 -18.72692 -14.03843 -14.02073 -10.03202 -9.95552 -9.94790 -9.94736 -9.90908 -9.90622 -9.89681 -9.89431 -0.96087 -0.95740 -0.86329 -0.82311 -0.76493 -0.68408 -0.67355 -0.63446 -0.57603 -0.56126 -0.52594 -0.50723 -0.49267 -0.47277 -0.44614 -0.41791 -0.40794 -0.39601 -0.38857 -0.37655 -0.36710 -0.35627 -0.34312 -0.33539 -0.31088 -0.29452 -0.27552 -0.23832 -0.22707 -0.22215 -0.21014 -0.17069 -0.03495 -0.02449 0.02338 0.02827 0.04908 0.07397 0.09143 0.09830 0.10886 0.11472 0.14693 0.15096 0.15992 0.16483 0.17050 0.18669 0.19006 0.19738 0.22028 0.23448 0.25898 0.26708 0.27789 0.28052 0.28843 0.30230 0.30328 0.30625 0.31655 0.33728 0.34010 0.36281 0.37097 0.37566 0.38291 0.40275 0.40315 0.42465 0.42484 0.43650 0.44257 0.44317 0.47207 0.48845 0.49792 0.50810 0.51224 0.55500 0.57329 0.60418 0.61892 0.63383 0.64336 0.66272 0.72929 0.75690 0.77971 0.78872 0.79728 0.80965 0.82953 0.86842 0.87329 0.91547 0.92395 0.94519 0.96525 0.98383 1.02721 1.04273 1.04536 1.05551 1.06857 1.08795 1.14638 1.16960 1.23882 1.29068 1.32962 1.35100 1.42458 1.48193 1.69762 1.79525 22.27333 22.38805 22.51612 22.54583 22.58123 22.63072 22.71220 22.78067 31.44019 31.50200 41.55116 41.56520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.266055 -0.293562 -0.472883 -0.663600 0.484882 0.321598 -0.452276 -0.320643 -0.329198 -0.350300 0.261739 -0.538250 0.208743 0.309693 0.238515 0.248847 0.286351 0.217285 0.217283 0.244131 0.345722 0.301978 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.266055 -0.293562 -0.186532 -0.015901 0.484882 0.321598 -0.243533 -0.010951 -0.090684 -0.101452 0.261739 0.140450 0.00000 1.65875039e-01 -2.28366704e+00 3.42413499e-05 1.81317969e+02 -1.60851792e+00 1.06736390e+02 -1.30224251e-02 -5.90098379e-04 4.94125515e+01 -4.8639 -0.0013 -0.0009 -0.0007 6.1646 15.1679 47.7876 52.5150 98.5571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.7831 52.4985 98.5535 139.8662 161.1144 223.3875 238.1238 271.7010 318.0531 345.0489 375.4778 414.5718 458.9311 481.8198 522.1771 523.2863 581.0142 613.9002 645.7107 707.4647 720.6379 748.7245 795.1321 832.2625 851.5979 910.6710 973.6708 985.8266 989.4564 1005.1741 1039.3426 1111.3781 1118.8107 1157.0814 1180.8484 1220.0885 1272.6725 1281.8052 1316.3190 1381.1339 1425.6973 1436.3268 1465.4217 1474.8807 1501.6559 1515.7171 1588.6688 1609.0801 1634.7048 1657.5086 2951.1623 3034.3804 3106.6702 3123.1286 3158.9989 3160.9327 3191.8768 3532.5296 3544.7308 3699.5531 4.7346 3.7141 3.5078 4.9903 3.0010 3.9844 1.1269 1.3733 4.9451 5.4733 4.7020 3.0430 3.8647 1.1468 4.0004 2.2471 1.2120 5.8225 5.4655 9.2616 3.7544 5.8281 1.4023 5.0535 1.4774 1.3880 4.3248 1.3016 7.4052 2.6276 1.9265 1.2616 1.3243 1.3332 1.2436 2.3767 2.1884 2.3170 1.6355 6.3077 4.1918 1.1706 1.0503 1.0736 2.3219 2.6700 3.5217 1.5186 5.7444 3.5745 1.0337 1.1034 1.0893 1.0986 1.0932 1.0908 1.0956 1.0704 1.0510 1.1040 0.0064 0.0060 0.0201 0.0575 0.0459 0.1171 0.0376 0.0597 0.2947 0.3839 0.3906 0.3081 0.4796 0.1569 0.6427 0.3625 0.2411 1.2929 1.3426 2.7312 1.1488 1.9249 0.5224 2.0623 0.6313 0.6782 2.4157 0.7453 4.2715 1.5642 1.2261 0.9181 0.9767 1.0517 1.0217 2.0846 2.0883 2.2430 1.6696 7.0892 5.0200 1.4228 1.3289 1.3760 3.0849 3.6141 5.2369 2.3166 9.0443 5.7859 5.3041 5.9860 6.1944 6.3132 6.4277 6.4211 6.5763 7.8700 7.7809 8.9026 0.9017 14.5766 3.2772 5.3302 6.2198 9.7789 3.2531 18.7336 1.4855 0.4108 21.3140 0.9321 2.8779 312.0915 30.0629 17.6579 67.9391 3.2635 0.6452 23.4440 0.8544 7.8927 47.9401 3.9723 70.2676 2.1427 0.4949 2.6862 37.9516 28.2739 32.5812 0.2306 20.2554 0.7246 53.9297 227.6764 7.3972 90.6019 57.0621 235.5858 23.6401 13.3484 12.9738 105.5701 31.2196 750.4276 93.4662 20.0206 1.0464 258.1140 77.3573 56.2081 28.4818 24.1862 14.6245 3.1661 7.7470 16.6660 49.1345 41.1028 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.30 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 0.27 0.00 0.00 0.04 0.00 0.00 -0.28 0.00 0.00 0.09 0.00 0.00 -0.25 0.00 0.00 -0.21 0.14 0.12 0.35 -0.14 -0.12 0.35 0.00 0.00 0.34 0.00 0.00 0.19 0.00 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 0.31 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 -0.11 0.08 -0.05 0.09 -0.08 0.05 0.09 0.00 0.00 0.24 0.00 0.00 0.31 0.00 0.00 0.70 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 0.14 0.00 0.00 -0.25 0.00 0.00 0.30 0.00 0.00 -0.06 0.00 0.00 -0.32 -0.22 -0.15 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