Gaussian 09 GINC-KIMIK2028 CBGUSER 000078112 EM64L-G09RevD.01 13-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 144.08709999999996 0 1 AuxInfo=1/0/N:11,10,9,8,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3C3C3C3CCCHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s4s5;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30060.inp" -scrdir="/scratch/" chk=000078112.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 000078112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 8 9 9 9 10 10 10 11 11 11 6 7 6 7 9 6 8 10 7 8 11 12 13 14 15 16 17 18 19 20 21 1.235 1.2302 1.42 1.4026 1.4592 1.4028 1.3754 1.4602 1.4878 1.3358 1.4962 1.0856 1.0947 1.0925 1.0948 1.0929 1.0947 1.0948 1.0949 1.0951 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 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 A35 A36 6 6 7 6 6 8 7 7 8 1 1 3 2 2 3 4 4 5 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 9 9 8 10 10 8 11 11 3 4 4 3 5 5 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 125.5208 116.3105 118.1682 122.2521 118.8667 118.8812 118.7677 118.021 123.2113 122.4377 123.0367 114.5255 125.1075 119.7049 115.1875 123.7457 115.4225 120.8319 108.7855 112.4069 108.6946 109.2871 108.288 109.2914 112.1347 108.8706 108.8779 108.698 108.6886 109.5438 110.4551 111.9393 110.461 107.6416 108.5724 107.6439 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 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 D42 7 7 9 9 6 6 9 9 6 6 6 7 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 1 4 1 4 2 5 2 5 13 14 15 13 14 15 1 3 1 3 5 12 5 12 16 17 18 16 17 18 2 3 2 3 4 12 4 12 19 20 21 19 20 21 179.601 -0.3175 -0.1475 179.934 -179.6068 0.2844 0.1375 -179.9713 -57.9812 -179.1543 59.7296 122.251 1.0778 -120.0382 -179.7405 0.1774 0.2477 -179.8343 -0.0283 179.9672 179.9834 -0.021 0.2185 -120.0981 120.5282 -179.7928 59.8905 -59.4831 179.7899 -0.1076 -0.1982 179.9043 -0.0104 179.9943 179.977 -0.0183 -60.0437 -179.9743 60.0883 119.9687 0.0382 -119.8992 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 109 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3597 LenP2D= 12834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.62D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00816 0.00884 0.00896 0.01259 0.01399 0.01486 0.01495 0.01526 0.01709 0.02163 0.02529 0.04296 0.07141 0.07156 0.07463 0.07665 0.07764 0.07809 0.14192 0.15227 0.16000 0.16000 0.16000 0.16000 0.16008 0.16020 0.16040 0.16894 0.18777 0.23320 0.24359 0.25000 0.25000 0.25010 0.25771 0.27198 0.30364 0.32989 0.33659 0.34252 0.34253 0.34263 0.34270 0.34279 0.34326 0.34499 0.34625 0.35236 0.35861 0.36981 0.38003 0.41577 0.44503 0.48420 0.58379 0.77835 0.88966 RFO step: Lambda=-7.06309279D-07. 1 2 0.00050313 0.00000026 0.00000066 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A35 A36 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 D42 2.39053 2.39728 2.66375 2.71632 2.79845 2.67629 2.63331 2.79362 2.77623 2.59676 2.85085 2.06740 2.08283 2.07755 2.08313 2.07862 2.08632 2.08627 2.08821 2.08560 2.08822 2.19316 2.02221 2.06782 2.12514 2.06151 2.09653 2.07467 2.05527 2.15325 2.13685 2.13743 2.00890 2.10731 2.16297 2.01291 2.15159 2.01044 2.12115 1.91943 1.87130 1.92018 1.93251 1.88986 1.93084 1.87964 1.92762 1.92740 1.90773 1.90797 1.91303 1.93210 1.94538 1.93214 1.89902 1.85346 1.89901 3.14053 -0.00058 -0.00039 -3.14149 -3.14130 0.00061 -0.00040 3.14151 -1.02890 -3.13120 1.05128 2.11332 0.01102 -2.08969 -3.14078 0.00032 0.00010 3.14121 -0.00016 3.14139 -3.14103 0.00052 0.00281 -2.07924 2.08504 -3.13947 1.06166 -1.05724 3.14154 -0.00038 0.00011 3.14138 0.00019 -3.14136 -3.14158 0.00006 -1.02506 -3.14136 1.02550 2.11672 0.00041 -2.11591 -0.00023 -0.00048 0.00006 0.00007 -0.00004 0.00022 -0.00006 -0.00002 0.00016 0.00014 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00001 0.00004 0.00004 0.00000 0.00008 0.00000 0.00009 -0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00004 -0.00004 0.00011 -0.00007 0.00006 0.00001 -0.00007 0.00007 0.00003 0.00005 -0.00006 -0.00005 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00020 -0.00031 0.00007 0.00001 -0.00023 0.00005 -0.00011 -0.00018 0.00041 -0.00001 0.00001 0.00002 0.00004 -0.00006 0.00004 -0.00007 0.00003 0.00003 -0.00003 0.00004 -0.00003 0.00021 -0.00018 -0.00004 0.00010 -0.00014 0.00005 -0.00005 0.00002 0.00003 0.00021 -0.00005 -0.00016 0.00039 -0.00020 -0.00018 0.00007 0.00014 -0.00021 0.00011 0.00007 0.00011 -0.00013 -0.00007 -0.00009 0.00004 0.00003 0.00002 -0.00005 -0.00005 0.00000 0.00010 -0.00013 0.00011 -0.00016 0.00025 -0.00016 -0.00008 -0.00003 -0.00008 -0.00003 -0.00017 0.00010 -0.00017 0.00010 -0.00021 -0.00016 -0.00017 -0.00021 -0.00017 -0.00017 0.00000 -0.00005 0.00005 0.00000 0.00005 0.00003 -0.00001 -0.00002 -0.00005 -0.00004 -0.00008 0.00000 0.00001 -0.00003 0.00018 -0.00010 0.00021 -0.00007 0.00004 0.00005 0.00000 0.00002 -0.00025 -0.00003 0.00020 -0.00022 0.00001 0.00023 -0.00017 -0.00046 -0.00009 0.00029 0.00002 0.00060 -0.00023 0.00004 0.00008 0.00019 -0.00007 0.00007 0.00007 0.00017 0.00003 0.00007 0.00006 0.00007 0.00001 0.00020 0.00000 0.00021 0.00010 -0.00031 -0.00021 0.00015 0.00005 0.00000 -0.00003 0.00003 -0.00016 0.00022 -0.00006 -0.00041 0.00061 -0.00020 0.00025 0.00012 -0.00037 0.00028 0.00030 0.00018 -0.00036 -0.00023 -0.00015 0.00008 0.00015 0.00021 -0.00009 -0.00009 -0.00025 0.00010 -0.00011 0.00009 -0.00014 0.00021 -0.00014 0.00130 -0.00045 0.00126 -0.00049 0.00067 -0.00011 0.00071 -0.00008 -0.00112 -0.00102 -0.00112 -0.00115 -0.00106 -0.00115 -0.00108 0.00067 -0.00105 0.00070 -0.00031 -0.00025 -0.00034 -0.00028 -0.00023 -0.00025 -0.00018 -0.00020 -0.00023 -0.00015 -0.00032 0.00049 -0.00059 0.00022 -0.00030 -0.00037 -0.00001 -0.00009 -0.00008 0.00010 0.00029 -0.00037 -0.00018 0.00001 -0.00036 -0.00077 -0.00002 0.00030 -0.00021 0.00065 -0.00033 -0.00015 0.00049 0.00019 -0.00007 0.00009 0.00011 0.00011 0.00007 0.00000 0.00009 0.00010 -0.00003 0.00024 -0.00003 0.00043 -0.00008 -0.00035 -0.00011 0.00001 0.00010 -0.00005 -0.00001 0.00006 0.00005 0.00017 -0.00022 -0.00003 0.00041 -0.00038 0.00032 0.00026 -0.00058 0.00039 0.00037 0.00028 -0.00049 -0.00030 -0.00024 0.00012 0.00018 0.00023 -0.00014 -0.00015 -0.00025 0.00020 -0.00025 0.00020 -0.00030 0.00046 -0.00030 0.00122 -0.00048 0.00118 -0.00051 0.00050 -0.00001 0.00054 0.00002 -0.00133 -0.00119 -0.00128 -0.00137 -0.00122 -0.00132 -0.00108 0.00062 -0.00100 0.00070 -0.00027 -0.00022 -0.00035 -0.00030 -0.00029 -0.00029 -0.00025 -0.00021 -0.00022 -0.00018 -0.00014 0.00039 -0.00038 0.00015 -0.00027 -0.00032 -0.00001 -0.00007 -0.00033 0.00008 0.00049 -0.00058 -0.00017 0.00024 2.39017 2.39651 2.66374 2.71662 2.79824 2.67693 2.63298 2.79348 2.77672 2.59694 2.85079 2.06749 2.08294 2.07766 2.08320 2.07861 2.08641 2.08637 2.08818 2.08584 2.08819 2.19358 2.02213 2.06747 2.12503 2.06152 2.09663 2.07462 2.05526 2.15330 2.13690 2.13760 2.00868 2.10727 2.16337 2.01254 2.15191 2.01070 2.12057 1.91982 1.87167 1.92046 1.93201 1.88956 1.93060 1.87977 1.92780 1.92763 1.90759 1.90782 1.91278 1.93231 1.94514 1.93234 1.89872 1.85392 1.89871 -3.14144 -0.00106 0.00080 3.14118 -3.14080 0.00060 0.00014 3.14154 -1.03023 -3.13238 1.05000 2.11195 0.00980 -2.09100 3.14132 0.00094 -0.00090 -3.14128 -0.00043 3.14117 -3.14138 0.00022 0.00253 -2.07954 2.08479 -3.13968 1.06144 -1.05742 3.14140 0.00001 -0.00026 3.14153 -0.00008 3.14151 3.14159 -0.00001 -1.02539 -3.14129 1.02599 2.11613 0.00023 -2.11568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000069 0.001768 0.000503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.419938e-07 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 1 2 3 3 3 4 4 4 5 5 5 8 9 9 9 10 10 10 11 11 11 6 7 6 7 9 6 8 10 7 8 11 12 13 14 15 16 17 18 19 20 21 1.265 1.2686 1.4096 1.4374 1.4809 1.4162 1.3935 1.4783 1.4691 1.3741 1.5086 1.094 1.1022 1.0994 1.1023 1.1 1.104 1.104 1.105 1.1036 1.105 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 7 6 6 8 7 7 8 1 1 3 2 2 3 4 4 5 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 9 9 8 10 10 8 11 11 3 4 4 3 5 5 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 125.6586 115.8641 118.4773 121.7617 118.1159 120.1224 118.8698 117.7582 123.372 122.4327 122.4659 115.1014 120.7397 123.9289 115.3314 123.2769 115.1899 121.5332 109.9751 107.2175 110.0182 110.7244 108.2808 110.6288 107.6957 110.4445 110.432 109.3048 109.3187 109.6085 110.7013 111.4623 110.7035 108.8058 106.1952 108.805 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 7 9 9 6 6 9 9 6 6 6 7 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 11 11 7 7 11 11 7 7 7 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 1 4 1 4 2 5 2 5 13 14 15 13 14 15 1 3 1 3 5 12 5 12 16 17 18 16 17 18 2 3 2 3 4 12 4 12 19 20 21 19 20 -180.0608 -0.033 -0.0221 180.0057 -179.9832 0.035 -0.0228 179.9953 -58.9516 -179.4043 60.234 121.0842 0.6315 -119.7303 180.0463 0.0185 0.0059 -180.0219 -0.009 179.9884 -179.9679 0.0295 0.1612 -119.1319 119.4641 -179.8784 60.8284 -60.5756 179.9968 -0.022 0.0066 179.9878 0.0108 180.0135 180.0005 0.0032 -58.7313 -179.9869 58.757 121.2789 0.0233 -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|-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 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3C3C3C3CCCHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s4s5;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665434 0.000000 2.328709 2.337764 0.000000 2.319930 4.049934 2.374499 0.000000 4.101983 2.353852 2.440627 2.391136 0.000000 1.234961 3.645488 1.420027 1.402840 2.867097 0.000000 3.628155 1.230188 1.402558 2.820456 1.487750 2.509574 0.000000 3.567907 3.538958 2.729311 1.375411 1.335843 2.432905 2.431211 0.000000 2.742108 2.812848 1.459182 3.700852 3.788670 2.445920 2.455323 4.188371 0.000000 2.791691 5.509246 3.726030 1.460183 3.698218 2.465345 4.280262 2.442117 4.910587 0.000000 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0.42698 -0.25455 0.13931 0.43935 0.47908 0.86151 -1.04103 -1.56764 -0.61751 0.10163 -0.29085 0.68677 -0.20270 0.42727 -0.21922 0.32696 0.36595 -0.09090 0.30592 -0.06108 0.04111 0.00690 0.01881 -0.01243 -0.11506 0.06869 0.01389 0.00469 -0.00621 0.01870 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13246 0.85924 0.97011 0.84527 1.09090 1.24973 1.06481 0.25772 0.38653 0.39261 1.13245 0.85923 0.97099 0.84032 1.10971 1.26568 1.02944 0.27152 0.37254 0.37784 1.15920 0.83098 0.82861 0.69359 0.97203 0.97676 1.14575 0.02595 0.12409 0.43663 1.15910 0.83113 0.82603 0.66468 0.98444 0.97029 1.16542 0.05425 0.05760 0.41924 1.17428 0.81402 0.75098 0.37611 0.92499 0.88936 0.81315 -0.09927 -0.11870 0.21336 1.17438 0.81443 0.78836 0.12352 0.86807 0.85499 0.80807 0.07401 0.11051 0.15682 1.17444 0.81396 0.78926 0.22431 0.84441 0.92193 0.76421 0.06778 0.11163 0.16599 1.17431 0.81404 0.76022 0.44326 0.87523 0.95432 0.80454 0.03693 0.18986 0.23232 1.17418 0.81436 0.73503 0.69608 0.99435 0.75233 0.96944 0.19496 0.07510 0.21663 1.17419 0.81435 0.73532 0.70615 0.85068 0.90085 0.96338 0.13643 0.15983 0.19619 1.17416 0.81433 0.72567 0.71910 0.88874 0.91707 0.94354 0.15503 0.18667 0.24304 0.51932 0.21985 0.51185 0.23732 0.50647 0.22111 0.51197 0.23741 0.50527 0.20852 0.51474 0.24431 0.51468 0.24461 0.50980 0.24214 0.51436 0.27798 0.50978 0.24205 -1.1350 -3.8381 -0.0190 4.0024 -75.5096 -56.0527 -64.4456 1.3842 0.0134 -0.0356 -10.1737 9.2833 0.8904 1.3842 0.0134 -0.0356 -3.9721 4.0135 0.0747 -7.9380 -35.6085 -0.1759 -0.6757 4.4187 -0.0938 -0.0080 -1257.4120 -862.2707 -80.9895 17.3524 0.1470 9.7431 -0.1672 -0.0323 0.1338 -365.2702 -204.7398 -169.1381 -0.2639 -0.0265 1.7905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3C3C3C3CCCHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s4s5;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698790 0.000000 2.345181 2.353631 0.000000 2.351461 4.118315 2.384625 0.000000 4.158473 2.418285 2.455910 2.435446 0.000000 1.265014 3.667710 1.409597 1.416230 2.893480 0.000000 3.682298 1.268584 1.437416 2.850646 1.469117 2.532878 0.000000 3.615818 3.627485 2.749258 1.393490 1.374145 2.454624 2.448672 0.000000 2.746845 2.799923 1.480875 3.727574 3.820863 2.449733 2.507801 4.229939 0.000000 2.801960 5.596635 3.742602 1.478322 3.773748 2.482827 4.328893 2.488954 4.932547 0.000000 5.666886 2.893628 3.834703 3.833065 1.508606 4.401872 2.549246 2.538664 5.056409 5.024640 0.000000 4.455999 4.560009 3.840691 2.106281 2.158155 3.405613 3.460690 1.094022 5.320569 2.616993 2.795390 0.000000 2.707944 3.565560 2.126724 4.052067 4.451421 2.727432 3.238307 4.715345 1.102184 5.099980 5.722847 5.775143 0.000000 3.822207 2.256816 2.089369 4.473632 3.960817 3.352266 2.500821 4.687166 1.099391 5.799299 4.943903 5.772913 1.811372 0.000000 2.725492 3.552179 2.127388 4.058959 4.446469 2.737449 3.230648 4.716129 1.102345 5.110481 5.714401 5.776247 1.786671 1.810459 0.000000 2.270009 6.021663 3.889799 2.093771 4.528721 2.488224 4.787270 3.374472 4.818095 1.099956 5.895337 3.675573 4.844166 5.805294 4.859401 0.000000 3.551533 6.071279 4.375979 2.131788 4.111560 3.208802 4.822684 2.806746 5.597284 1.104033 5.213608 2.673032 5.914818 6.423169 5.645177 1.797701 0.000000 3.554959 6.071751 4.377393 2.131611 4.110383 3.210682 4.823041 2.804830 5.599623 1.104005 5.211639 2.669379 5.640426 6.422027 5.928281 1.797833 1.804381 0.000000 6.138393 2.871163 4.175038 4.472199 2.162310 4.896119 2.835111 3.266011 5.246346 5.701659 1.105032 3.568933 5.796326 4.992738 6.052443 6.526535 6.039947 5.768237 0.000000 6.169900 3.980080 4.625951 4.063504 2.170788 4.926738 3.486877 2.671015 5.957030 5.004336 1.103649 2.468549 6.579959 5.953982 6.573370 5.992369 5.057555 5.054513 1.795946 0.000000 6.138146 2.871599 4.175311 4.472054 2.162341 4.896105 2.835328 3.265789 5.246637 5.701168 1.105036 3.568500 6.061073 4.997098 5.784163 6.526779 5.768933 6.037377 1.767302 1.795940 0.000000 1.5109179 1.0950416 0.6426861 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3591 LenP2D= 12785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.73D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -531.730740206453 -531.389170377680 0.341569828774 -531.848981033764 -0.459810656084 -532.050130166093 -0.201149132329 -532.050612816491 -0.000482650398 -532.053335938450 -0.002723121959 -532.053578842724 -0.000242904274 -532.053619926643 -0.000041083919 -532.053629469995 -0.000009543352 -532.053630237695 -0.000000767700 -532.053688326996 -0.000058089302 -532.053688435500 -0.000000108504 -532.053688440492 -0.000000004992 -532.053688482068 -0.000000041576 -532.053688489119 -0.000000007051 -532.053688489319 -0.000000000200 -532.053688489351 -0.000000000033 -532.053688489345 0.000000000006 -532.053688489 18 5.302134980454e+02 -2.507262957387e+03 8.126266465807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46530454e-01 -1.51002548e+00 -7.47566948e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.033680033 0.018602692 -0.000026690 0.038501012 0.040404795 -0.000015488 -0.002685081 0.000643957 -0.000335204 -0.010763513 0.009648097 -0.000138130 0.018933664 0.020853336 -0.000085164 0.030754125 -0.010107495 0.000043403 -0.015662807 -0.053155101 0.000129283 -0.013991395 -0.021924828 -0.000064270 -0.010610418 0.009118539 0.000198696 -0.002516378 -0.006525703 -0.000013817 -0.000605651 -0.001335124 0.000012297 -0.001626354 -0.006259086 0.000013981 -0.003652569 0.004120733 -0.003385240 0.006900434 -0.005527254 0.000005777 -0.003489013 0.004473838 0.003529239 0.000247237 0.006718836 0.000021236 -0.002476870 -0.005294416 0.004669959 -0.002377728 -0.005233470 -0.004565917 0.005691134 0.003512901 -0.002849132 -0.002573761 -0.006246993 -0.000002120 0.005683966 0.003511747 0.002857299 0.053155101 0.013309617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.063059972254 -532.063099184847 -0.000039212593 -532.063097867887 0.000001316960 -532.063099617398 -0.000001749511 -532.063099633147 -0.000000015748 -532.063099689703 -0.000000056556 -532.063099691137 -0.000000001434 -532.063099691231 -0.000000000093 -532.063099691235 -0.000000000005 -532.063099691242 -0.000000000006 -532.063099691 10 5.296062391709e+02 -2.492974558198e+03 8.058831690597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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 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 -18.748531 -18.742748 -14.074658 -14.060822 -10.042954 -10.011674 -9.970386 -9.947137 -9.932379 -9.923928 -9.901150 -0.987004 -0.951644 -0.900521 -0.860007 -0.750446 -0.682413 -0.661659 -0.639424 -0.591657 -0.567383 -0.517627 -0.471716 -0.449878 -0.436390 -0.412490 -0.408619 -0.387748 -0.381834 -0.377267 -0.371713 -0.355480 -0.354859 -0.340481 -0.337783 -0.335479 -0.299782 -0.238444 -0.233635 -0.212862 -0.207182 -0.076390 -0.034802 0.052414 0.052965 0.079870 0.088323 0.091379 0.104086 0.118150 0.124327 0.145154 0.159413 0.160580 0.165069 0.166034 0.176050 0.177419 0.198620 0.199908 0.202741 0.233661 0.242135 0.247363 0.251043 0.257911 0.265657 0.278053 0.301206 0.310429 0.320334 0.325825 0.328841 0.366584 0.369062 0.372701 0.380062 0.399068 0.415826 0.433630 0.473109 0.476595 0.492311 0.512749 0.534278 0.584420 0.592455 0.607379 0.638378 0.649357 0.728308 0.780784 0.786353 0.802622 0.819002 0.824503 0.858560 0.885136 0.896071 0.916418 0.931517 0.944622 0.971488 1.015274 1.040714 1.064622 1.077065 1.082737 1.091507 1.134095 1.147223 1.191945 1.240053 1.265114 1.275950 1.414955 1.430175 1.671254 1.700724 22.306499 22.391136 22.535149 22.550816 22.570082 22.613069 22.701649 31.454351 31.489314 41.544698 41.560685 29.117612 29.117435 22.045557 22.045121 15.958883 15.956559 15.954853 15.957076 15.954523 15.957070 15.956383 2.224331 2.533331 2.209534 2.185513 1.657925 1.522760 1.628722 1.643801 1.677848 1.695800 1.440450 1.454978 1.130712 1.486186 1.092775 1.697615 1.370700 0.995578 1.916539 1.656889 1.493015 1.264570 1.387193 1.800757 1.472140 1.477442 2.368849 2.074389 2.439265 1.782438 1.832024 2.201311 2.074504 1.599174 1.156772 1.712822 1.547680 1.440280 1.262409 1.365928 1.643973 0.890234 1.558071 0.923212 1.272202 1.631250 0.944463 1.695074 1.579089 1.501638 1.278458 1.588826 1.393726 1.362042 1.672759 1.560339 1.733424 2.337971 1.337735 2.054540 2.182217 1.829935 2.733939 1.367924 2.133196 1.385139 2.022624 1.908376 1.904810 2.987738 1.466777 2.267991 3.265331 3.028815 2.323550 2.287897 2.226042 2.402741 2.145428 2.673026 2.663314 2.617323 2.559611 2.823458 3.032671 2.865348 2.971516 2.773796 3.018069 2.840521 2.844093 2.844235 2.772176 2.543190 2.520636 2.618162 2.542023 2.720394 2.807663 2.805991 2.769096 2.813435 2.760667 2.888675 3.997463 3.853444 5.184148 5.199368 57.402434 57.400674 57.394196 57.396402 57.393451 57.399297 57.392006 80.074118 80.073726 105.844773 105.843566 5.296062391709D+02 PT557.100S 2017-06-13T14:16:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C H H H H H H H H H H -0.249384 -0.229723 -0.193595 -0.132176 0.261719 0.226831 0.122081 -0.285043 -0.622459 -0.637376 -0.767344 0.260832 0.250830 0.272418 0.250621 0.286215 0.240958 0.240707 0.248054 0.207666 0.248166 0.00000 -10.01167 -9.97039 -9.94714 -9.93238 -9.92393 -9.90115 -0.98700 -0.95164 -0.90052 -0.86001 -0.75045 -0.68241 -0.66166 -0.63942 -0.59166 -0.56738 -0.51763 -0.47172 -0.44988 -0.43639 -0.41249 -0.40862 -0.38775 -0.38183 -0.37727 -0.37171 -0.35548 -0.35486 -0.34048 -0.33778 -0.33548 -0.29978 -0.23844 -0.23364 -0.21286 -0.20718 -0.07639 -0.03480 0.05241 0.05296 0.07987 0.08832 0.09138 0.10409 0.11815 0.12433 0.14515 0.15941 0.16058 0.16507 0.16603 0.17605 0.17742 0.19862 0.19991 0.20274 0.23366 0.24213 0.24736 0.25104 0.25791 0.26566 0.27805 0.30121 0.31043 0.32033 0.32582 0.32884 0.36658 0.36906 0.37270 0.38006 0.39907 0.41583 0.43363 0.47311 0.47659 0.49231 0.51275 0.53428 0.58442 0.59245 0.60738 0.63838 0.64936 0.72831 0.78078 0.78635 0.80262 0.81900 0.82450 0.85856 0.88514 0.89607 0.91642 0.93152 0.94462 0.97149 1.01527 1.04071 1.06462 1.07706 1.08274 1.09151 1.13410 1.14722 1.19194 1.24005 1.26511 1.27595 1.41496 1.43017 1.67125 1.70072 22.30650 22.39114 22.53515 22.55082 22.57008 22.61307 22.70165 31.45435 31.48931 41.54470 41.56068 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 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 -18.74853 -18.74275 -14.07466 -14.06082 -10.04295 -10.01167 -9.97039 -9.94714 -9.93238 -9.92393 -9.90115 -0.98700 -0.95164 -0.90052 -0.86001 -0.75045 -0.68241 -0.66166 -0.63942 -0.59166 -0.56738 -0.51763 -0.47172 -0.44988 -0.43639 -0.41249 -0.40862 -0.38775 -0.38183 -0.37727 -0.37171 -0.35548 -0.35486 -0.34048 -0.33778 -0.33548 -0.29978 -0.23844 -0.23364 -0.21286 -0.20718 -0.07639 -0.03480 0.05241 0.05296 0.07987 0.08832 0.09138 0.10409 0.11815 0.12433 0.14515 0.15941 0.16058 0.16507 0.16603 0.17605 0.17742 0.19862 0.19991 0.20274 0.23366 0.24213 0.24736 0.25104 0.25791 0.26566 0.27805 0.30121 0.31043 0.32033 0.32582 0.32884 0.36658 0.36906 0.37270 0.38006 0.39907 0.41583 0.43363 0.47311 0.47659 0.49231 0.51275 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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 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 H 1S|2S|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 1.13252 0.85919 0.97191 0.85999 1.07302 1.24193 1.06718 0.26887 0.39723 0.40359 1.13253 0.85917 0.97372 0.85872 1.11773 1.22554 1.03100 0.30593 0.36646 0.38853 1.15926 0.83097 0.82909 0.71176 0.96364 0.97077 1.13547 0.03950 0.13593 0.43541 1.15916 0.83111 0.82621 0.68507 0.97509 0.96405 1.15422 0.06762 0.06871 0.41959 1.17431 0.81408 0.75060 0.38877 0.91389 0.88310 0.81420 -0.10628 -0.13280 0.22410 1.17443 0.81444 0.78948 0.13777 0.86489 0.84429 0.80061 0.06663 0.10418 0.16378 1.17453 0.81396 0.78914 0.25774 0.82076 0.91567 0.75687 0.06530 0.09075 0.17588 1.17439 0.81409 0.76144 0.47445 0.85909 0.94635 0.78883 0.03733 0.17844 0.23289 1.17424 0.81436 0.73543 0.70344 0.99566 0.73354 0.96354 0.19217 0.07147 0.21877 1.17423 0.81437 0.73433 0.71414 0.82686 0.91121 0.95741 0.12524 0.16353 0.20062 1.17419 0.81435 0.72391 0.73171 0.87900 0.91445 0.93878 0.15262 0.19104 0.24149 0.51445 0.22846 0.50841 0.24180 0.50338 0.22574 0.50846 0.24202 0.50146 0.21096 0.51032 0.25026 0.51033 0.25036 0.50558 0.24641 0.51066 0.28308 0.50558 0.24643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C H H H H H H H H H H -0.275442 -0.259328 -0.211800 -0.150826 0.276034 0.239503 0.139399 -0.267287 -0.602629 -0.621934 -0.761534 0.257085 0.249786 0.270884 0.249526 0.287580 0.239424 0.239306 0.248005 0.206256 0.247990 0.00000 -3.89997433e-01 -1.66325681e+00 1.66485740e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9913 -4.2276 0.0004 4.3422 -75.4046 -56.2249 -64.8918 1.0633 0.0029 -0.0032 -9.8975 9.2822 0.6153 1.0633 0.0029 -0.0032 -1.1159 1.4376 0.1834 -9.9414 -37.0843 0.0269 -1.0342 4.6581 0.0352 0.0057 -1291.1753 -872.2992 -82.0833 14.6609 0.0532 5.4114 0.1203 -0.0097 0.1673 -373.2022 -211.2123 -171.1649 -0.0485 0.0057 2.0288 0 -532.0630997 5.171E-9 1.444E-4 -7.3585368,6.901073,0.4574637,0.7905221,0.0021689,-0.0023851 C01 [X(C7H10N2O2)] -0.3899974 -1.6632568 0.0001665 @ 0.000216879 -0.000071756 -0.000027259 -0.000422194 -0.000228255 0.000014242 -0.000023542 -0.000007955 -0.000004322 0.000063170 -0.000265227 -0.000006678 0.000074526 -0.000189140 0.000013594 -0.000338641 0.000300048 0.000071860 0.000584358 0.000420383 -0.000048865 -0.000229851 0.000074042 -0.000001915 -0.000001391 -0.000207849 0.000023165 0.000095420 0.000085464 -0.000002930 0.000019540 0.000186445 0.000000034 0.000040372 -0.000036287 -0.000001433 0.000000314 0.000067874 -0.000026085 0.000026755 0.000051305 -0.000004919 -0.000022254 0.000049938 0.000005145 -0.000014774 -0.000002941 0.000001346 -0.000025944 -0.000040273 0.000016148 -0.000030264 -0.000041020 -0.000020076 -0.000003924 -0.000031897 -0.000018721 -0.000003962 -0.000081335 0.000000079 -0.000004591 -0.000031564 0.000017590 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3C3C3C3CCCHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s4s5;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000078112 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,10,9,8,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3C3C3C3CCCHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s4s5;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30512.inp" -scrdir="/scratch/" chk=000078112-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 000078112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 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 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 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 (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| 0.000572 0.000146 0.020404 0.004966 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.155756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.4220355345 130 304 130 41 41 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 21 21 21 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 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3C3C3C3CCCHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s4s5;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698791 0.000000 2.345181 2.353631 0.000000 2.351462 4.118315 2.384625 0.000000 4.158473 2.418286 2.455910 2.435446 0.000000 1.265015 3.667710 1.409597 1.416231 2.893479 0.000000 3.682299 1.268584 1.437417 2.850646 1.469116 2.532878 0.000000 3.615819 3.627486 2.749258 1.393490 1.374145 2.454625 2.448673 0.000000 2.746845 2.799924 1.480874 3.727574 3.820862 2.449732 2.507801 4.229939 0.000000 2.801959 5.596635 3.742601 1.478321 3.773747 2.482827 4.328892 2.488953 4.932546 0.000000 5.666886 2.893628 3.834703 3.833065 1.508606 4.401872 2.549246 2.538664 5.056410 5.024640 0.000000 4.455999 4.560009 3.840690 2.106280 2.158155 3.405613 3.460690 1.094021 5.320568 2.616992 2.795390 0.000000 2.707944 3.565560 2.126724 4.052067 4.451420 2.727431 3.238307 4.715346 1.102184 5.099979 5.722847 5.775143 0.000000 3.822207 2.256816 2.089369 4.473632 3.960817 3.352266 2.500822 4.687167 1.099391 5.799299 4.943904 5.772913 1.811372 0.000000 2.725492 3.552179 2.127388 4.058959 4.446468 2.737449 3.230649 4.716129 1.102345 5.110481 5.714402 5.776247 1.786671 1.810459 0.000000 2.270009 6.021664 3.889799 2.093771 4.528721 2.488225 4.787270 3.374473 4.818095 1.099957 5.895338 3.675573 4.844165 5.805294 4.859401 0.000000 3.551533 6.071279 4.375978 2.131788 4.111560 3.208802 4.822684 2.806746 5.597284 1.104033 5.213608 2.673032 5.914818 6.423168 5.645177 1.797701 0.000000 3.554960 6.071751 4.377394 2.131611 4.110382 3.210683 4.823041 2.804830 5.599623 1.104006 5.211639 2.669378 5.640426 6.422027 5.928281 1.797834 1.804381 0.000000 6.138393 2.871163 4.175038 4.472199 2.162311 4.896119 2.835110 3.266011 5.246346 5.701659 1.105032 3.568934 5.796326 4.992738 6.052443 6.526535 6.039947 5.768237 0.000000 6.169900 3.980079 4.625951 4.063503 2.170788 4.926737 3.486876 2.671014 5.957029 5.004335 1.103649 2.468549 6.579958 5.953981 6.573369 5.992369 5.057555 5.054513 1.795946 0.000000 6.138146 2.871599 4.175311 4.472054 2.162342 4.896105 2.835328 3.265790 5.246637 5.701168 1.105037 3.568501 6.061073 4.997098 5.784162 6.526780 5.768934 6.037378 1.767303 1.795941 0.000000 C7H10N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:21O1O1NNC3C3C3C3CCCHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s4s5;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5109179 1.0950415 0.6426861 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= 3741 NPrTT= 19176 LenC2= 3591 LenP2D= 12785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.73D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -531.739844164174 -531.777743428555 -0.037899264381 -531.938368902418 -0.160625473863 -531.073194971791 0.865173930628 -531.994519326575 -0.921324354784 -532.045657752646 -0.051138426072 -532.062406438463 -0.016748685817 -532.063041458767 -0.000635020304 -532.063057580515 -0.000016121748 -532.063058551313 -0.000000970798 -532.063099801556 -0.000041250243 -532.063099665073 0.000000136483 -532.063099927526 -0.000000262453 -532.063099999547 -0.000000072022 -532.063100028909 -0.000000029361 -532.063100030158 -0.000000001249 -532.063100030240 -0.000000000082 -532.063100030237 0.000000000003 -532.063100030244 -0.000000000007 -532.063100030 19 5.296062385297e+02 -2.492974502550e+03 8.058831284554e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 3.28D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 1.65D+02 2.39D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 3.77D-01 8.02D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 1.19D-04 1.70D-03. 44 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 1.69D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 1.57D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 4.16D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 304 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.882 3.366 107.290 -0.002 0.031 53.754 278.851 26.818 191.491 -0.001 0.059 82.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665S 2017-06-13T14:19:43.000+02:00 -18.74853 -18.74275 -14.07466 -14.06082 -10.04295 -10.01168 -9.97039 -9.94714 -9.93238 -9.92393 -9.90115 -0.98700 -0.95164 -0.90052 -0.86001 -0.75045 -0.68241 -0.66166 -0.63942 -0.59166 -0.56738 -0.51763 -0.47172 -0.44988 -0.43639 -0.41249 -0.40862 -0.38775 -0.38183 -0.37727 -0.37171 -0.35548 -0.35486 -0.34048 -0.33778 -0.33548 -0.29978 -0.23844 -0.23364 -0.21286 -0.20718 -0.07639 -0.03480 0.05241 0.05296 0.07987 0.08832 0.09138 0.10409 0.11815 0.12433 0.14515 0.15942 0.16058 0.16507 0.16603 0.17605 0.17742 0.19862 0.19991 0.20274 0.23366 0.24213 0.24736 0.25104 0.25791 0.26566 0.27805 0.30120 0.31043 0.32033 0.32582 0.32884 0.36658 0.36906 0.37269 0.38006 0.39906 0.41583 0.43363 0.47310 0.47659 0.49231 0.51275 0.53428 0.58442 0.59245 0.60738 0.63837 0.64936 0.72831 0.78078 0.78636 0.80263 0.81900 0.82451 0.85857 0.88514 0.89607 0.91642 0.93152 0.94462 0.97150 1.01527 1.04071 1.06462 1.07706 1.08274 1.09151 1.13409 1.14722 1.19195 1.24006 1.26512 1.27595 1.41496 1.43018 1.67125 1.70071 22.30650 22.39113 22.53515 22.55082 22.57008 22.61307 22.70165 31.45435 31.48931 41.54470 41.56068 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 O O N N C C C C C C C H H H H H H H H H H -0.275442 -0.259324 -0.211748 -0.150812 0.276029 0.239481 0.139367 -0.267306 -0.602626 -0.621927 -0.761517 0.257088 0.249785 0.270879 0.249525 0.287583 0.239423 0.239306 0.248000 0.206253 0.247984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.275442 -0.259324 -0.211748 -0.150812 0.276029 0.239481 0.139367 -0.010218 0.167563 0.144385 -0.059280 0.00000 -4.20560310e-01 -1.65576479e+00 -2.73552932e-04 1.26882211e+02 3.36599256e+00 1.07289803e+02 -2.20655171e-03 3.08274866e-02 5.37537168e+01 -12.9563 -6.5758 -0.0009 0.0001 0.0004 8.2509 86.4790 100.0673 106.2600 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 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 86.4783 100.0650 106.2462 116.7935 127.0569 164.9862 262.3294 267.1182 306.5556 328.0401 363.7947 392.2833 439.4175 443.0247 489.9200 556.3223 641.7088 709.2450 741.9728 753.7382 888.7950 890.0651 952.0736 1026.5516 1042.9907 1050.0058 1071.0878 1127.7519 1130.4434 1177.5985 1242.7762 1258.6940 1314.7597 1355.3277 1386.1134 1406.9126 1429.2356 1430.1136 1448.1869 1473.5414 1475.5557 1476.2988 1481.3493 1493.7198 1577.3556 1629.7667 1665.1616 2987.2780 2995.1701 3012.6731 3068.8452 3084.1184 3094.5755 3104.5602 3128.7377 3140.9082 3157.4564 2.8315 1.1506 1.2885 1.6863 1.4266 2.8889 2.6766 4.4398 2.7638 4.3581 3.8809 9.0733 6.4032 3.4712 8.5349 4.6393 3.8838 9.8665 7.6650 7.1985 3.4881 1.3467 3.2201 2.0113 2.3142 1.4560 2.1527 1.2942 1.3129 2.0087 2.7470 8.0392 4.4974 1.7446 2.2568 1.2911 1.3972 1.3207 1.0437 1.0823 1.0587 1.0516 1.1536 1.0438 8.9549 8.9637 6.6131 1.0360 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