Gaussian 09 GINC-KIMIK2124 CBGUSER 000097239 EM64L-G09RevD.01 21-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 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,12,11,9,13,10,7,8,5,6,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6s9;s8;s10s11;s2s5;s13;s1;s9;s11;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8219.inp" -scrdir="/scratch/" chk=000097239.chk nprocshared=8 mem=31GB #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 000097239 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 2 2 0 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 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 R23 R24 R25 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 11 11 12 13 14 14 14 15 15 15 8 15 13 6 6 7 13 19 10 8 9 11 10 16 12 12 17 18 14 20 21 22 23 24 25 1.3632 1.4258 1.2267 1.2547 1.2548 1.397 1.4001 1.0178 1.4201 1.3948 1.3949 1.3948 1.3949 1.0793 1.3948 1.3949 1.0867 1.087 1.5081 1.0937 1.0935 1.0936 1.0947 1.0945 1.0934 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 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 A37 A38 A39 A40 8 7 7 13 3 3 4 5 5 8 1 1 7 7 7 10 6 6 9 8 8 12 10 10 11 2 2 5 13 13 13 20 20 21 1 1 1 23 23 24 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 19 19 4 10 10 8 9 9 7 11 11 10 16 16 9 12 12 12 17 17 11 18 18 5 14 14 20 21 22 21 22 22 23 24 25 24 25 25 116.9969 128.0697 115.1606 116.769 122.0413 118.9821 118.9767 120.6446 119.3536 120.0018 120.9454 119.0574 119.9972 119.997 122.388 117.615 120.0227 119.9721 120.0052 120.0071 120.3913 119.6015 119.9918 122.0388 117.9695 127.505 120.7917 111.7031 109.7672 109.8231 109.8162 108.9621 109.5314 108.9207 110.3764 110.9167 108.2435 110.0002 108.6222 108.615 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 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 D43 D44 D45 D46 D47 15 15 8 8 8 13 13 19 19 7 7 19 19 3 3 4 4 5 5 9 9 5 5 8 8 1 1 7 7 7 7 16 16 6 6 9 9 8 8 17 17 2 2 2 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 15 15 15 7 7 7 7 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 11 23 24 25 8 9 8 9 2 14 2 14 9 12 9 12 1 11 1 11 10 16 10 16 12 17 12 17 6 12 6 12 11 18 11 18 10 18 10 18 20 21 22 20 21 22 90.0016 -90.0273 63.6668 -58.5112 -177.5757 179.9778 0.0 0.2901 -179.6878 0.1807 179.9988 179.8642 -0.3177 179.9625 0.0043 -0.0625 179.9794 -0.0022 -179.973 179.9755 0.0047 179.969 0.0067 -0.009 -179.9713 -179.9668 -0.031 0.0045 179.9403 -179.954 0.0041 0.01 179.9682 179.9633 -0.0251 0.0051 -179.9832 -0.0094 179.9794 -179.9457 0.0431 119.0029 -0.7713 -120.5251 -60.829 179.3967 59.6429 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 122 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5563 LenP2D= 18894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.99D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00419 0.00676 0.01385 0.01427 0.01689 0.01702 0.01837 0.01948 0.02035 0.02118 0.02156 0.02158 0.02164 0.02177 0.02256 0.02407 0.03737 0.07151 0.07465 0.08470 0.10148 0.10620 0.13419 0.15640 0.15964 0.16005 0.16027 0.16055 0.16156 0.16236 0.16349 0.16581 0.21093 0.22331 0.23261 0.24058 0.24651 0.24967 0.25011 0.25026 0.25414 0.25698 0.30000 0.32092 0.34289 0.34395 0.34401 0.34425 0.34449 0.34673 0.35104 0.35231 0.35761 0.37565 0.38688 0.42326 0.42879 0.43050 0.44715 0.45860 0.46343 0.46553 0.47322 0.48813 0.51467 0.53967 0.79082 0.81415 0.91234 RFO step: Lambda=-2.58041730D-07. 1 2 3 0.00133203 0.00000163 0.00000000 0.00000280 0.00000234 0.00000234 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 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 D43 D44 D45 D46 D47 2.64698 2.77398 2.38744 2.44730 2.43938 2.66987 2.64737 1.93644 2.79670 2.71333 2.66535 2.66428 2.67139 2.06172 2.66299 2.66181 2.06551 2.06410 2.88591 2.08960 2.07709 2.08949 2.08963 2.08965 2.07714 2.06474 2.23376 1.99139 2.05803 2.16074 2.05779 2.06466 2.02602 2.17800 2.07917 1.98878 2.17988 2.11453 2.06726 2.10344 2.11249 2.06856 2.06916 2.14547 2.09034 2.10633 2.08652 2.06960 2.08738 2.12620 2.15086 2.14927 1.98305 1.94002 1.89555 1.94282 1.89878 1.88613 1.89974 1.93366 1.93399 1.83590 1.92188 1.91859 1.91821 3.14135 0.00048 1.06810 -1.07055 3.14051 -3.13614 0.00560 0.00389 -3.13756 -0.00184 3.13788 3.14137 -0.00210 -3.13939 0.00226 0.00205 -3.13948 0.00018 3.14108 -3.14154 -0.00064 3.14153 -0.00003 0.00009 -3.14148 3.14150 0.00008 0.00069 -3.14074 -3.14109 0.00044 0.00048 -3.14118 3.14113 -0.00094 -0.00040 3.14071 -0.00017 -3.14127 3.14126 0.00015 2.06775 -0.02060 -2.11182 -1.07197 3.12287 1.03164 0.00012 0.00017 -0.00003 -0.00008 -0.00010 -0.00008 -0.00003 0.00003 0.00007 -0.00014 0.00003 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00005 -0.00006 0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00006 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00029 0.00032 0.00007 0.00005 0.00003 -0.00014 -0.00010 0.00005 0.00012 -0.00006 0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00007 0.00001 0.00000 0.00000 -0.00003 -0.00006 0.00001 -0.00011 -0.00029 -0.00006 0.00035 0.00005 -0.00001 -0.00005 -0.00013 0.00007 0.00006 -0.00015 0.00012 0.00003 -0.00012 0.00000 0.00012 -0.00007 -0.00004 0.00011 -0.00003 -0.00006 0.00009 -0.00005 -0.00013 0.00018 -0.00019 0.00005 0.00009 0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00006 -0.00015 0.00017 -0.00006 -0.00005 0.00004 0.00065 0.00013 -0.00207 -0.00193 -0.00200 0.00012 0.00005 -0.00005 -0.00012 0.00016 -0.00030 0.00034 -0.00012 -0.00014 -0.00018 0.00011 0.00006 -0.00057 -0.00008 -0.00051 -0.00002 0.00014 -0.00008 0.00008 -0.00014 0.00041 0.00045 -0.00014 -0.00011 -0.00002 0.00002 0.00020 0.00024 -0.00013 0.00015 -0.00018 0.00010 0.00023 -0.00005 0.00020 -0.00009 -0.00026 -0.00028 -0.00029 0.00020 0.00018 0.00017 0.00004 0.00016 -0.00008 -0.00017 -0.00017 0.00001 0.00005 0.00002 0.00011 -0.00022 0.00008 0.00008 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00001 0.00018 0.00001 0.00001 0.00001 -0.00006 -0.00006 0.00003 0.00009 0.00017 0.00005 -0.00022 0.00011 -0.00008 -0.00003 0.00018 -0.00017 -0.00001 -0.00005 0.00009 -0.00004 0.00011 0.00000 -0.00011 0.00006 0.00007 -0.00014 0.00006 0.00014 -0.00020 0.00002 0.00029 -0.00031 0.00011 -0.00002 -0.00009 -0.00005 -0.00010 0.00003 -0.00001 0.00007 0.00006 0.00004 -0.00009 -0.00014 0.00019 -0.00012 0.00011 -0.00037 -0.00093 0.00015 -0.00005 -0.00006 0.00050 0.00037 -0.00065 -0.00078 -0.00114 -0.00075 0.00004 0.00043 -0.00055 -0.00037 -0.00023 -0.00005 -0.00065 -0.00011 -0.00053 0.00001 0.00016 0.00002 0.00003 -0.00011 0.00057 0.00058 -0.00002 -0.00002 0.00014 -0.00005 0.00028 0.00009 -0.00016 -0.00008 0.00003 0.00012 0.00000 -0.00008 0.00000 -0.00009 -0.00101 -0.00091 -0.00093 -0.00140 -0.00129 -0.00132 0.00033 0.00049 -0.00001 -0.00012 -0.00015 -0.00013 -0.00005 0.00007 0.00024 -0.00028 0.00009 0.00004 -0.00005 0.00005 0.00005 0.00002 0.00002 0.00000 0.00011 0.00001 0.00001 0.00001 -0.00010 -0.00012 0.00004 -0.00002 -0.00012 -0.00001 0.00012 0.00016 -0.00009 -0.00007 0.00005 -0.00010 0.00005 -0.00020 0.00021 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00008 -0.00011 -0.00003 0.00016 -0.00012 -0.00007 0.00005 0.00002 -0.00001 -0.00010 0.00005 -0.00001 0.00002 0.00006 0.00010 -0.00024 0.00003 0.00012 -0.00017 0.00015 0.00028 -0.00079 -0.00192 -0.00198 -0.00206 0.00061 0.00042 -0.00070 -0.00089 -0.00098 -0.00105 0.00038 0.00031 -0.00069 -0.00055 -0.00013 0.00002 -0.00122 -0.00019 -0.00104 -0.00001 0.00030 -0.00005 0.00011 -0.00025 0.00098 0.00102 -0.00016 -0.00013 0.00012 -0.00003 0.00048 0.00033 -0.00030 0.00007 -0.00015 0.00022 0.00024 -0.00014 0.00020 -0.00017 -0.00127 -0.00118 -0.00122 -0.00120 -0.00112 -0.00115 2.64731 2.77446 2.38743 2.44718 2.43923 2.66974 2.64733 1.93651 2.79693 2.71305 2.66543 2.66431 2.67134 2.06177 2.66303 2.66183 2.06554 2.06410 2.88602 2.08962 2.07710 2.08950 2.08954 2.08953 2.07719 2.06472 2.23364 1.99138 2.05816 2.16090 2.05770 2.06459 2.02607 2.17789 2.07922 1.98858 2.18008 2.11452 2.06725 2.10345 2.11249 2.06855 2.06919 2.14544 2.09036 2.10641 2.08641 2.06957 2.08754 2.12608 2.15079 2.14932 1.98307 1.94001 1.89546 1.94286 1.89877 1.88615 1.89979 1.93375 1.93375 1.83593 1.92200 1.91841 1.91836 -3.14156 -0.00031 1.06618 -1.07253 3.13845 -3.13552 0.00602 0.00319 -3.13846 -0.00282 3.13683 -3.14144 -0.00179 -3.14009 0.00171 0.00192 -3.13947 -0.00104 3.14089 3.14060 -0.00066 -3.14135 -0.00009 0.00019 3.14145 -3.14070 0.00110 0.00052 -3.14086 -3.14097 0.00041 0.00096 -3.14085 3.14083 -0.00087 -0.00054 3.14093 0.00007 -3.14141 3.14146 -0.00002 2.06648 -0.02178 -2.11304 -1.07317 3.12175 1.03049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000035 0.007432 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.679401e-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 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 11 11 12 13 14 14 14 15 15 15 8 15 13 6 6 7 13 19 10 8 9 11 10 16 12 12 17 18 14 20 21 22 23 24 25 1.4007 1.4679 1.2634 1.2951 1.2909 1.4128 1.4009 1.0247 1.4799 1.4358 1.4104 1.4099 1.4136 1.091 1.4092 1.4086 1.093 1.0923 1.5272 1.1058 1.0991 1.1057 1.1058 1.1058 1.0992 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 7 7 13 3 3 4 5 5 8 1 1 7 7 7 10 6 6 9 8 8 12 10 10 11 2 2 5 13 13 13 20 20 21 1 1 1 23 23 24 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 19 19 4 10 10 8 9 9 7 11 11 10 16 16 9 12 12 12 17 17 11 18 18 5 14 14 20 21 22 21 22 22 23 24 25 24 25 25 118.3007 127.9852 114.0981 117.9167 123.8013 117.9024 118.2963 116.0822 124.7901 119.1277 113.9486 124.8977 121.1537 118.445 120.5185 121.0365 118.5195 118.5539 122.9265 119.7674 120.6839 119.5487 118.5796 119.5981 121.8223 123.2351 123.1443 113.6205 111.1552 108.6072 111.3152 108.7923 108.0674 108.8468 110.7904 110.8095 105.1892 110.1153 109.9269 109.9052 -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 = 0.0|-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 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 D43 D44 D45 D46 15 15 8 8 8 13 13 19 19 7 7 19 19 3 3 4 4 5 5 9 9 5 5 8 8 1 1 7 7 7 7 16 16 6 6 9 9 8 8 17 17 2 2 2 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 8 8 15 15 15 7 7 7 7 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 7 11 23 24 25 8 9 8 9 2 14 2 14 9 12 9 12 1 11 1 11 10 16 10 16 12 17 12 17 6 12 6 12 11 18 11 18 10 18 10 18 20 21 22 20 21 -180.014 0.0276 61.1979 -61.3383 179.9378 -179.6874 0.3206 0.2229 -179.7691 -0.1055 179.7872 -180.0127 -0.1201 -179.8741 0.1294 0.1173 -179.8792 0.0105 179.9706 180.003 -0.0369 -180.0033 -0.0019 0.0049 180.0063 -180.005 0.0047 0.0393 -179.9509 -179.9713 0.0251 0.0273 -179.9763 179.9735 -0.054 -0.0229 179.9497 -0.0097 -179.9816 179.9807 0.0088 118.4733 -1.1802 -120.9986 -61.4194 178.927 -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|-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 0 0 0 200.1072999999999 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5.260157 1.400929 5.445579 2.528838 3.765217 3.080286 4.485948 4.992424 5.293650 0.000000 4.657240 2.457257 8.204888 6.765024 2.451380 6.971527 3.823872 4.826429 4.579740 5.970617 6.172732 6.667684 1.527158 0.000000 1.467925 6.396746 7.072057 7.427582 4.091102 6.561503 3.736852 2.463019 4.913688 5.109307 2.906459 4.314162 5.462594 6.004699 0.000000 4.554753 2.222473 3.993248 2.448687 2.779354 2.707550 2.177736 3.450764 1.091017 2.186107 3.942792 3.464646 2.824646 4.343635 5.876776 0.000000 2.776881 6.422199 4.821361 5.768176 4.597093 4.648629 3.471318 2.180647 3.944890 3.415019 1.093023 2.167327 5.929324 6.999024 2.597605 5.035804 0.000000 4.672117 6.362075 2.410206 3.961920 5.353216 2.679062 3.943721 3.440534 3.456351 2.167805 2.190808 1.092277 6.366449 7.755692 5.000266 4.348388 2.523652 0.000000 2.116701 3.235916 6.860633 6.086605 1.024720 5.815172 2.056305 2.487850 3.366322 4.481438 3.896395 4.720373 2.087313 2.541019 3.496783 3.777647 4.579806 5.795533 0.000000 4.601189 3.173513 8.621988 7.303030 2.762682 7.425279 4.121186 4.948877 5.010053 6.350490 6.315738 6.928624 2.184907 1.105770 5.851488 4.889278 7.062227 8.012559 2.604412 0.000000 5.723915 2.568765 8.703653 7.039188 3.369864 7.430213 4.653926 5.784870 5.180534 6.594025 7.083991 7.441049 2.147447 1.099148 7.091856 4.728418 7.965514 8.513105 3.609390 1.792738 0.000000 4.577277 3.188406 8.624181 7.309763 2.748282 7.427989 4.111271 4.932831 5.008525 6.348369 6.302588 6.921410 2.186873 1.105711 5.825847 4.893714 7.046502 8.006171 2.576080 1.789890 1.793301 0.000000 2.128352 6.851305 6.955688 7.501392 4.621254 6.560203 4.106691 2.781066 5.146287 5.165270 2.892024 4.238701 5.993047 6.618233 1.105786 6.147205 2.394805 4.797032 4.124441 6.613020 7.685848 6.338672 0.000000 2.128598 6.848664 6.957260 7.503788 4.621334 6.562175 4.107479 2.782347 5.147455 5.166982 2.893822 4.240604 5.991129 6.615143 1.105797 6.148184 2.396467 4.798877 4.125756 6.356856 7.686617 6.583707 1.812899 0.000000 2.051462 6.805766 8.124629 8.343214 4.460960 7.549628 4.428344 3.334540 5.721406 6.079324 3.975404 5.376731 5.739833 6.005140 1.099177 6.605653 3.692258 6.094347 3.663327 5.746454 7.103932 5.716750 1.805397 1.805166 0.000000 0.7009300 0.4405667 0.2714787 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= 166 166 166 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5515 LenP2D= 18632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.61D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -757.930131162759 -757.948364966121 -0.018233803362 -755.603705506044 2.344659460078 -758.075543079096 -2.471837573053 -758.101134226287 -0.025591147191 -758.203544279937 -0.102410053650 -758.278128261311 -0.074583981374 -758.330569999569 -0.052441738258 -758.331681858569 -0.001111859000 -758.332361882597 -0.000680024028 -758.332380559441 -0.000018676845 -758.332391937978 -0.000011378537 -758.332470485236 -0.000078547258 -758.332458449020 0.000012036216 -758.332471768168 -0.000013319148 -758.332472430064 -0.000000661895 -758.332472662422 -0.000000232358 -758.332472683632 -0.000000021211 -758.332472690343 -0.000000006711 -758.332472690568 -0.000000000225 -758.332472690601 -0.000000000033 -758.332472690595 0.000000000006 -758.332472691 22 7.561022555354e+02 -3.739969361318e+03 1.242549905906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 4160749568 MDV= 4055001509 LenX= 4055001509 LenY= 4054972168 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85822618e+00 2.17555669e+00 -4.11214929e-01 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.025959322 0.005231112 0.029843249 -0.040608807 -0.029583658 -0.004203364 -0.043273564 0.030055943 0.000817543 0.011028103 -0.049661382 -0.003781128 0.004710923 0.003670882 -0.001047529 -0.000387500 -0.003497493 -0.000476258 0.002031464 -0.025153012 -0.001328576 -0.019009881 0.008965039 -0.003995236 -0.015541789 -0.010478437 -0.000660129 0.026748062 0.021289921 0.002859984 -0.007105452 -0.000027990 -0.000327928 -0.013636320 0.018655507 0.001705085 0.035937857 0.022320319 0.003320830 0.005421723 -0.000676424 0.000496445 0.008894806 0.009570670 -0.015497681 0.004787960 -0.008306604 -0.000434789 0.002529953 0.004866390 0.001033313 -0.006196172 -0.003079209 -0.000354458 0.004263383 0.002084565 0.003191336 0.006907426 0.003180176 -0.004473498 -0.000356819 -0.003052107 -0.000323723 0.006406466 0.002605511 0.005315364 -0.004426569 0.004054871 -0.006599100 0.001526232 -0.005458386 -0.008726285 0.003389193 0.002423797 0.003646533 0.049661382 0.014423183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.361502658202 -758.361580570186 -0.000077911983 -758.361558061769 0.000022508416 -758.361553620237 0.000004441533 -758.361558321411 -0.000004701175 -758.361558826625 -0.000000505213 -758.361558869138 -0.000000042514 -758.361558898949 -0.000000029810 -758.361558899546 -0.000000000598 -758.361558899674 -0.000000000128 -758.361558899708 -0.000000000034 -758.361558900 11 7.549933924711e+02 -3.698511083234e+03 1.222729556418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 4160749568 MDV= 4055001509 LenX= 4055001509 LenY= 4054972168 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.836386 -18.789017 -18.788104 -18.751625 -14.200149 -14.055597 -10.021889 -10.002422 -9.984425 -9.981844 -9.969358 -9.940269 -9.937282 -9.929571 -9.914787 -1.097567 -1.011719 -0.965795 -0.941791 -0.879946 -0.812115 -0.744361 -0.719181 -0.689753 -0.677517 -0.625219 -0.604695 -0.556207 -0.540256 -0.514982 -0.489526 -0.471087 -0.458140 -0.453164 -0.448750 -0.440238 -0.427543 -0.419957 -0.415834 -0.403434 -0.392232 -0.381567 -0.373792 -0.357489 -0.353063 -0.340698 -0.321971 -0.312069 -0.289293 -0.257359 -0.246614 -0.243008 -0.227096 -0.216862 -0.211917 -0.127094 -0.071160 -0.043754 -0.016994 0.001591 0.056008 0.061504 0.069789 0.088905 0.090007 0.099428 0.124434 0.125491 0.136751 0.139488 0.147872 0.156404 0.162000 0.169397 0.170349 0.175598 0.196060 0.200648 0.214114 0.222072 0.234980 0.240550 0.251394 0.254322 0.267056 0.268183 0.289210 0.289324 0.292495 0.305765 0.320901 0.327482 0.339423 0.346226 0.353064 0.363618 0.374084 0.378312 0.388009 0.392283 0.398957 0.410454 0.433587 0.479781 0.484904 0.485049 0.496036 0.521835 0.524193 0.545734 0.568801 0.570337 0.583500 0.595998 0.608776 0.648256 0.659984 0.682416 0.686998 0.699726 0.724487 0.742171 0.758595 0.765075 0.790859 0.792021 0.818295 0.828785 0.864232 0.873418 0.907219 0.925288 0.947122 0.968507 0.990375 1.017976 1.023887 1.040787 1.045007 1.066935 1.106667 1.121799 1.133779 1.149409 1.212630 1.222867 1.282983 1.334361 1.370254 1.410663 1.484165 1.556937 1.656860 1.761326 1.768029 22.240415 22.399335 22.481419 22.539939 22.565498 22.600179 22.641736 22.686184 22.754279 31.356297 31.484606 41.457982 41.521025 41.529533 41.569494 29.116521 29.116783 29.116935 29.117339 22.046867 22.044400 15.958741 15.955438 15.958254 15.955442 15.954084 15.954311 15.954180 15.953093 15.954876 2.493347 2.523971 2.466536 2.817716 2.127765 1.651677 1.871467 1.647551 1.694681 1.605157 2.007633 1.592770 1.615431 1.689843 1.765178 1.992462 1.908171 1.663558 1.709015 1.229502 1.459952 2.177375 1.100469 1.390296 1.523029 1.670814 1.094339 1.353039 1.999054 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13228 0.85944 0.93836 0.90407 1.10368 1.03504 1.30209 0.32470 0.22376 0.47894 1.13253 0.85918 0.97484 0.86352 1.19770 1.16851 1.00971 0.32917 0.32930 0.37994 1.13276 0.85884 0.99003 0.92878 1.01855 1.21733 1.05183 0.26724 0.37539 0.37857 1.13276 0.85882 0.99194 0.92993 1.37477 0.87527 1.03504 0.45116 0.18580 0.36615 1.15912 0.83113 0.82306 0.74514 0.97876 0.99215 1.15709 0.16945 0.11311 0.47317 1.15966 0.83046 0.89416 0.64977 0.98936 0.95692 0.96147 0.14802 0.08475 0.30991 1.17432 0.81403 0.76014 0.32280 0.86383 0.89683 0.83304 -0.11007 -0.12722 0.20403 1.17442 0.81389 0.77261 0.33586 0.80586 0.90511 0.82746 0.02978 -0.01355 0.20193 1.17432 0.81399 0.74995 0.59869 0.88603 0.98781 0.75944 0.11366 0.18414 0.20579 1.17436 0.81394 0.76389 0.37880 0.81798 0.90848 0.85527 -0.13223 -0.23430 0.22414 1.17429 0.81413 0.74594 0.53274 0.89980 0.94009 0.80605 -0.04806 0.13640 0.27611 1.17436 0.81404 0.75155 0.58073 0.95553 0.90808 0.75513 0.15487 0.10575 0.21172 1.17458 0.81417 0.79486 0.24769 0.91434 0.82424 0.72818 0.03715 0.08599 0.16088 1.17418 0.81430 0.72487 0.72577 0.86222 0.95167 0.92706 0.14930 0.26319 0.20314 1.17436 0.81430 0.74943 0.69211 0.98371 0.68055 0.96815 0.22780 0.05396 0.18290 0.49434 0.14393 0.51390 0.23419 0.50600 0.20690 0.48622 0.16370 0.50461 0.25572 0.50460 0.22486 0.50484 0.25711 0.51071 0.25467 0.51070 0.25465 0.51209 0.23837 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 23 24 25 O O O O N N C C C C C C C C C H H H H H H H H H H -0.302359 -0.244395 -0.219298 -0.201629 -0.442172 0.015507 0.368280 0.146624 -0.473825 0.429668 -0.277498 -0.411757 0.217922 -0.795715 -0.527259 0.361725 0.251912 0.287101 0.350085 0.239675 0.270543 0.238055 0.234618 0.234654 0.249542 0.00000 3.05338946e+00 2.84782749e+00 -4.69203800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7609 7.2385 -1.1926 10.6794 -90.5911 -82.7903 -87.2586 -3.2829 0.1028 -1.0283 -3.7111 4.0897 -0.3786 -3.2829 0.1028 -1.0283 115.7522 112.2839 14.8504 22.2133 18.1730 -0.3845 -10.5032 3.0836 -11.6171 -5.0056 -3037.0870 -1769.2878 -135.6096 -64.4631 36.6067 112.7306 103.2019 20.5924 123.7357 -713.3663 -482.1266 -328.7488 35.2782 -2.7575 22.9893 0 -758.3615589 9.767E-9 5.35E-5 -2.7591282,3.0406052,-0.2814771,-2.4407775,0.0763939,-0.7645022 C01 [X(C9H10N2O4)] 3.0533895 2.8478275 -0.4692038 @ 0.000082748 -0.000144071 0.000047960 0.000003040 0.000037523 -0.000014697 0.000083855 -0.000020245 0.000018389 0.000024001 0.000096548 -0.000004436 -0.000064564 0.000010630 0.000064896 -0.000166423 -0.000118871 -0.000034323 0.000078865 0.000134035 -0.000006407 -0.000069832 -0.000152732 -0.000065713 -0.000022338 0.000007771 0.000034836 0.000075959 0.000003966 -0.000001116 -0.000023828 -0.000017214 0.000022899 -0.000027618 -0.000008499 -0.000025040 -0.000066532 -0.000026205 -0.000001719 0.000054094 0.000011287 0.000000915 -0.000014607 0.000172395 -0.000021378 -0.000002806 -0.000022045 -0.000014579 -0.000017054 0.000005283 0.000004629 0.000013241 0.000020831 0.000001041 0.000020122 0.000020509 -0.000032117 -0.000003144 -0.000008188 -0.000001661 -0.000010268 -0.000003118 0.000007580 -0.000001959 0.000008166 0.000000529 0.000019886 -0.000007438 -0.000026508 0.000025427 -0.000025307 0.000030888 0.000009733 0.000024991 0.000015130 200.1072999999999 AuxInfo=1/0/N:14,15,12,11,9,13,10,7,8,5,6,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6s9;s8;s10s11;s2s5;s13;s1;s9;s11;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000097239 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,12,11,9,13,10,7,8,5,6,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6s9;s8;s10s11;s2s5;s13;s1;s9;s11;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25524.inp" -scrdir="/scratch/" chk=000097239-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 000097239 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 2 2 0 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 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| 0.000335 0.000072 0.031720 0.007254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.178542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.4265562374 170 400 170 55 55 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 25 25 25 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 0 0 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,11,9,13,10,7,8,5,6,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6s9;s8;s10s11;s2s5;s13;s1;s9;s11;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.930171 0.000000 6.388157 6.214238 0.000000 6.353222 4.470702 2.281122 0.000000 2.625597 2.344953 6.111507 5.142364 0.000000 5.658841 4.924787 1.295055 1.290863 4.988034 0.000000 2.378317 2.963440 4.804949 4.178535 1.412833 3.774905 0.000000 1.400722 4.374398 4.997980 5.008683 2.416917 4.262637 1.435831 0.000000 3.681358 2.906808 3.649474 2.768820 2.501883 2.487249 1.410441 2.454074 0.000000 4.179270 4.279716 2.379335 2.380705 3.758616 1.479948 2.426339 2.782703 1.413638 0.000000 2.491872 5.388746 4.169191 4.802398 3.727198 3.771228 2.478687 1.409874 2.851868 2.422601 0.000000 3.754415 5.358807 2.761141 3.644912 4.260967 2.483902 2.852014 2.437977 2.479888 1.409191 1.408568 0.000000 4.006011 1.263379 6.684888 5.260156 1.400928 5.445579 2.528838 3.765217 3.080285 4.485947 4.992424 5.293649 0.000000 4.657240 2.457257 8.204889 6.765023 2.451380 6.971528 3.823872 4.826429 4.579740 5.970616 6.172732 6.667684 1.527158 0.000000 1.467925 6.396747 7.072058 7.427582 4.091103 6.561503 3.736852 2.463019 4.913689 5.109307 2.906459 4.314163 5.462594 6.004699 0.000000 4.554753 2.222473 3.993248 2.448687 2.779353 2.707551 2.177736 3.450764 1.091017 2.186107 3.942793 3.464646 2.824645 4.343635 5.876776 0.000000 2.776881 6.422199 4.821361 5.768176 4.597094 4.648629 3.471318 2.180647 3.944891 3.415019 1.093023 2.167327 5.929324 6.999024 2.597605 5.035804 0.000000 4.672117 6.362075 2.410206 3.961920 5.353216 2.679061 3.943721 3.440534 3.456351 2.167805 2.190809 1.092277 6.366449 7.755692 5.000267 4.348388 2.523652 0.000000 2.116701 3.235916 6.860633 6.086605 1.024721 5.815172 2.056304 2.487850 3.366321 4.481437 3.896395 4.720372 2.087313 2.541019 3.496783 3.777647 4.579806 5.795533 0.000000 4.601189 3.173513 8.621989 7.303030 2.762683 7.425280 4.121187 4.948878 5.010053 6.350490 6.315739 6.928624 2.184908 1.105770 5.851488 4.889278 7.062227 8.012560 2.604413 0.000000 5.723915 2.568765 8.703653 7.039187 3.369864 7.430214 4.653926 5.784870 5.180534 6.594025 7.083991 7.441049 2.147448 1.099148 7.091856 4.728418 7.965514 8.513105 3.609390 1.792738 0.000000 4.577277 3.188406 8.624181 7.309763 2.748282 7.427989 4.111271 4.932832 5.008525 6.348369 6.302588 6.921410 2.186873 1.105710 5.825847 4.893714 7.046502 8.006171 2.576080 1.789890 1.793300 0.000000 2.128352 6.851305 6.955688 7.501391 4.621254 6.560202 4.106691 2.781065 5.146286 5.165269 2.892023 4.238701 5.993046 6.618233 1.105786 6.147205 2.394804 4.797031 4.124440 6.613020 7.685848 6.338672 0.000000 2.128598 6.848664 6.957260 7.503787 4.621334 6.562174 4.107479 2.782347 5.147455 5.166981 2.893821 4.240603 5.991129 6.615143 1.105797 6.148183 2.396466 4.798877 4.125756 6.356856 7.686617 6.583707 1.812898 0.000000 2.051461 6.805766 8.124629 8.343213 4.460961 7.549627 4.428344 3.334540 5.721406 6.079323 3.975403 5.376731 5.739833 6.005140 1.099176 6.605652 3.692258 6.094346 3.663326 5.746455 7.103931 5.716750 1.805397 1.805166 0.000000 C9H10N2O4 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 0 0 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,11,9,13,10,7,8,5,6,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6s9;s8;s10s11;s2s5;s13;s1;s9;s11;s12;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7009300 0.4405667 0.2714787 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= 6105 NPrTT= 31720 LenC2= 5515 LenP2D= 18632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.61D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -757.949932301955 -757.968184912894 -0.018252610939 -755.618302741229 2.349882171665 -758.060832009707 -2.442529268478 -758.067677665890 -0.006845656183 -758.265314534108 -0.197636868219 -758.252176665094 0.013137869014 -758.339397135142 -0.087220470048 -758.359865071307 -0.020467936165 -758.361143781262 -0.001278709955 -758.361387066564 -0.000243285302 -758.361433999442 -0.000046932878 -758.361464638064 -0.000030638621 -758.361507241017 -0.000042602953 -758.361535821902 -0.000028580885 -758.361540106557 -0.000004284655 -758.361549608797 -0.000009502240 -758.361549573417 0.000000035379 -758.361549739372 -0.000000165954 -758.361549732864 0.000000006508 -758.361549875979 -0.000000143116 -758.361549882784 -0.000000006805 -758.361549883100 -0.000000000316 -758.361549883130 -0.000000000030 -758.361549883114 0.000000000015 -758.361549883 25 7.549934017563e+02 -3.698511089766e+03 1.222729581889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 5.61D+02 1.14D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 4.00D+02 6.00D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 1.20D+00 1.10D-01. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 9.26D-04 3.34D-03. 59 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 1.39D-07 5.02D-05. 13 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 1.63D-11 7.17D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 4.43D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.378 -5.839 167.235 0.036 0.047 59.564 387.882 -15.948 387.921 0.297 0.268 89.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1136.500S 2017-06-23T21:26:45.000+02:00 -18.83639 -18.78901 -18.78810 -18.75163 -14.20014 -14.05560 -10.02190 -10.00241 -9.98443 -9.98183 -9.96935 -9.94027 -9.93728 -9.92957 -9.91479 -1.09756 -1.01172 -0.96580 -0.94179 -0.87995 -0.81211 -0.74436 -0.71918 -0.68975 -0.67752 -0.62522 -0.60469 -0.55621 -0.54026 -0.51498 -0.48952 -0.47108 -0.45813 -0.45316 -0.44876 -0.44024 -0.42754 -0.41996 -0.41583 -0.40343 -0.39223 -0.38156 -0.37380 -0.35749 -0.35306 -0.34070 -0.32197 -0.31207 -0.28929 -0.25735 -0.24661 -0.24301 -0.22709 -0.21687 -0.21191 -0.12709 -0.07116 -0.04375 -0.01700 0.00159 0.05601 0.06149 0.06978 0.08890 0.09001 0.09943 0.12443 0.12548 0.13675 0.13947 0.14786 0.15640 0.16197 0.16938 0.17034 0.17561 0.19603 0.20060 0.21410 0.22203 0.23498 0.24055 0.25141 0.25438 0.26706 0.26815 0.28920 0.28926 0.29249 0.30578 0.32087 0.32749 0.33943 0.34621 0.35306 0.36365 0.37406 0.37832 0.38804 0.39228 0.39897 0.41045 0.43355 0.47978 0.48488 0.48504 0.49601 0.52185 0.52416 0.54574 0.56878 0.57034 0.58350 0.59599 0.60878 0.64820 0.65997 0.68242 0.68702 0.69973 0.72448 0.74215 0.75858 0.76510 0.79085 0.79199 0.81828 0.82878 0.86424 0.87341 0.90723 0.92529 0.94709 0.96852 0.99037 1.01796 1.02391 1.04078 1.04500 1.06692 1.10665 1.12182 1.13375 1.14937 1.21263 1.22285 1.28297 1.33435 1.37029 1.41068 1.48416 1.55694 1.65685 1.76131 1.76805 22.24042 22.39933 22.48141 22.53995 22.56550 22.60017 22.64174 22.68619 22.75429 31.35630 31.48461 41.45799 41.52102 41.52952 41.56950 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 23 24 25 O O O O N N C C C C C C C C C H H H H H H H H H H -0.302364 -0.244310 -0.219295 -0.201622 -0.442111 0.015495 0.368091 0.146492 -0.473584 0.429816 -0.277523 -0.411783 0.217749 -0.795774 -0.527262 0.361702 0.251954 0.287086 0.350084 0.239695 0.270545 0.238076 0.234632 0.234670 0.249541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C C C C C C C -0.302364 -0.244310 -0.219295 -0.201622 -0.092026 0.015495 0.368091 0.146492 -0.111882 0.429816 -0.025569 -0.124697 0.217749 -0.047458 0.191579 0.00000 -2.94212083e+00 2.99980796e+00 -1.86327077e-03 1.90377796e+02 -5.83865565e+00 1.67235137e+02 3.58182709e-02 4.69578315e-02 5.95644353e+01 -71.5796 -6.8414 -6.3228 -0.0006 0.0003 0.0007 2.5573 50.3818 67.1835 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 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|A|A|A|A|A|A|A|A|A -71.5755 50.3758 67.1621 71.8728 95.3312 108.4351 139.2145 168.0011 214.3745 240.1421 244.3519 300.4675 311.7793 347.9906 355.4358 462.3090 478.4146 521.9051 547.9110 557.3209 590.7493 613.8599 649.3141 697.5511 718.8439 738.7630 754.0360 778.6787 817.1733 909.5339 936.5374 956.3473 968.1195 988.0981 996.2912 1033.5949 1072.9727 1116.6203 1129.2107 1154.0841 1198.1561 1212.6904 1228.9208 1254.5823 1274.7023 1364.4918 1377.3943 1401.7295 1428.3449 1444.1044 1446.7814 1467.1440 1468.4946 1470.3130 1484.9376 1516.5866 1601.4165 1607.6290 1636.4735 2976.9333 2989.6284 3072.4283 3074.6234 3137.2520 3137.8531 3167.5421 3191.6433 3201.0266 3506.4324 1.0385 12.2910 5.4947 3.8986 3.7427 6.0999 5.2743 4.2007 1.4786 6.9888 2.2795 5.5373 4.4921 5.0194 6.6288 3.3702 6.1981 5.0783 4.1408 5.2540 3.5277 6.6249 5.2420 3.3203 1.3739 8.4772 3.8659 6.2350 1.5257 3.9624 5.3287 1.3460 1.3746 8.8412 1.7781 1.6710 1.9969 1.2559 1.5924 1.4801 2.4213 5.2559 3.7180 1.5369 2.5896 11.5144 1.2354 3.7487 2.3504 1.9285 1.1480 1.0469 1.0496 1.2111 1.7279 2.6142 6.2330 7.9063 5.5398 1.0320 1.0383 1.1049 1.0982 1.1010 1.0982 1.0887 1.0958 1.0930 1.0764 0.0031 0.0184 0.0146 0.0119 0.0200 0.0423 0.0602 0.0699 0.0400 0.2375 0.0802 0.2945 0.2573 0.3581 0.4934 0.4244 0.8358 0.8150 0.7324 0.9615 0.7253 1.4708 1.3021 0.9519 0.4183 2.7259 1.2951 2.2274 0.6003 1.9313 2.7538 0.7253 0.7591 5.0858 1.0399 1.0518 1.3545 0.9226 1.1963 1.1615 2.0480 4.5540 3.3083 1.4252 2.4791 12.6308 1.3809 4.3397 2.8253 2.3695 1.4158 1.3277 1.3335 1.5425 2.2449 3.5426 9.4179 12.0391 8.7411 5.3887 5.4677 6.1453 6.1169 6.3846 6.3707 6.4359 6.5765 6.5986 7.7974 0.2065 0.2041 3.9223 1.6170 1.7881 0.8903 11.5128 2.8561 0.0145 6.6453 0.6381 1.2249 0.1669 0.2386 0.8310 6.2231 11.4076 13.6475 0.5066 8.1284 0.1366 23.7092 2.1047 1.6387 106.1940 4.0941 2.9416 17.5124 41.3578 1.7191 7.7841 0.1955 40.1101 66.1865 27.0285 8.5472 70.9105 0.0903 63.1110 2.8041 101.2357 290.5177 151.8758 22.2122 168.1174 86.2811 46.8606 150.3400 58.8338 63.6623 65.9456 22.7088 13.7027 77.2989 24.3649 450.8954 58.1867 103.8537 77.0900 58.3524 6.7778 32.5844 15.4121 15.4615 6.4742 7.1345 3.5669 23.6154 45.1828 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 -0.14 0.49 -0.34 0.00 -0.01 0.50 0.14 -0.48 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.22 0.00 0.00 0.52 0.00 0.00 -0.61 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.09 0.00 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