Gaussian 09 GINC-KIMIK2125 CBGUSER 000070373 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.10669999999988 0 1 AuxInfo=1/0/N:16,13,12,10,15,11,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s7s10;s9;s11s12;s1s2s9;s3s6;s15;s10;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27300.inp" -scrdir="/scratch/" chk=000070373.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 000070373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 15 16 16 16 14 24 14 15 7 7 8 15 20 11 9 10 12 14 11 17 13 13 18 19 16 21 22 23 1.36 0.981 1.2334 1.2267 1.2546 1.2547 1.3976 1.3998 1.0167 1.4202 1.3948 1.3949 1.395 1.4575 1.3948 1.079 1.3949 1.3948 1.087 1.087 1.5081 1.0937 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 15 4 4 5 6 6 9 8 8 12 8 8 11 7 7 10 9 9 13 11 11 12 1 1 2 3 3 6 15 15 15 21 21 22 1 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 15 15 15 16 16 16 16 16 16 24 15 20 20 5 11 11 9 10 10 12 14 14 11 17 17 10 13 13 13 18 18 12 19 19 2 9 9 6 16 16 21 22 23 22 23 23 111.8595 128.0498 115.9649 115.9851 122.0474 118.9779 118.9747 120.9628 119.0292 120.008 119.99 121.4007 118.6093 119.997 122.538 117.465 120.0209 119.9754 120.0036 120.0058 121.8053 118.1837 119.9956 122.0114 117.9928 122.3435 112.3568 125.2997 127.5178 120.7967 111.6852 109.7331 109.8161 109.8595 108.9852 109.5415 108.8853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 24 24 15 15 20 20 8 8 20 20 4 4 5 5 6 6 10 10 6 6 9 9 8 8 14 14 8 8 12 12 8 8 17 17 7 7 10 10 9 9 18 18 3 3 3 6 6 6 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 8 8 8 8 15 15 15 15 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 2 9 9 10 9 10 3 16 3 16 10 13 10 13 12 14 12 14 11 17 11 17 13 18 13 18 1 2 1 2 7 13 7 13 12 19 12 19 11 19 11 19 21 22 23 21 22 23 -0.041 -179.9765 -179.9952 -0.0065 -0.1643 179.8244 0.1904 -179.996 -179.6404 0.1731 179.9747 0.0054 -0.0459 179.9847 179.9885 -0.0042 -0.0002 -179.9929 -179.9887 0.0427 0.0001 -179.9684 0.0 179.1488 179.9929 -0.8583 149.9261 -30.0072 -30.0667 150.0 -179.9693 0.0 0.0008 179.9701 179.9692 0.1651 -0.0001 -179.8043 0.0001 179.812 -179.1792 0.6327 117.816 -1.9612 -121.6939 -62.0119 178.2109 58.4782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5703 LenP2D= 19377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.43D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00640 0.00710 0.01126 0.01293 0.01427 0.01694 0.01865 0.01929 0.01980 0.02065 0.02119 0.02151 0.02156 0.02157 0.02178 0.02212 0.03517 0.05975 0.07194 0.07416 0.09685 0.14221 0.15944 0.15990 0.16000 0.16012 0.16037 0.16093 0.16183 0.21730 0.22776 0.23112 0.24273 0.24814 0.24900 0.24989 0.25000 0.25000 0.25097 0.25783 0.27151 0.31652 0.34372 0.34404 0.34444 0.35151 0.35179 0.36070 0.36319 0.38402 0.41645 0.42505 0.44567 0.45186 0.45802 0.46223 0.46423 0.46463 0.49894 0.51088 0.52179 0.76116 0.78824 0.81444 0.87819 0.91212 RFO step: Lambda=-1.19526453D-06. 1 2 3 0.00184792 0.00000229 0.00000000 0.00000190 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D48 2.62965 1.87959 2.39932 2.38510 2.43871 2.43126 2.65275 2.66186 1.95998 2.82675 2.72943 2.69220 2.68649 2.79257 2.64875 2.06291 2.67162 2.64669 2.06451 2.06290 2.88046 2.08931 2.07685 2.08889 1.90362 2.24070 1.98468 2.05779 2.17021 2.04960 2.06338 2.08236 2.12896 2.07187 2.09283 2.10756 2.08279 2.07374 2.09642 2.11302 2.06088 2.06400 2.15831 2.11947 2.06228 2.10144 2.05014 2.09660 2.13644 2.10040 1.98541 2.19737 2.16044 2.14896 1.97378 1.93664 1.89896 1.94089 1.90195 1.88027 1.90457 0.00262 3.14138 -3.13454 0.00689 -0.00044 3.14099 -0.00598 3.13337 -3.13981 -0.00046 3.14039 -0.00104 -0.00078 3.14098 3.13988 -0.00146 -0.00156 3.14029 -3.14006 0.00086 0.00137 -3.14090 0.00066 -3.14119 -3.14119 0.00015 -3.13783 0.00075 0.00402 -3.14059 3.14146 -0.00030 0.00055 -3.14121 3.14081 -0.00135 -0.00061 3.14042 0.00041 -3.14060 -3.14092 0.00125 2.05397 -0.03840 -2.13661 -1.08540 3.10542 1.00721 0.00005 0.00013 -0.00009 0.00013 0.00035 0.00043 0.00013 0.00007 -0.00001 -0.00007 0.00010 0.00000 -0.00001 0.00029 -0.00001 0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00012 -0.00004 0.00006 -0.00002 0.00009 -0.00005 -0.00004 -0.00005 0.00005 0.00000 -0.00001 -0.00011 0.00012 -0.00004 -0.00001 0.00005 -0.00005 -0.00003 0.00008 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00004 -0.00008 0.00016 -0.00007 -0.00006 0.00004 0.00002 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00010 0.00006 -0.00006 -0.00003 0.00002 0.00004 0.00004 0.00004 -0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00008 -0.00010 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00019 0.00008 -0.00008 0.00015 0.00024 0.00026 0.00007 0.00007 -0.00001 0.00010 0.00019 0.00001 -0.00006 0.00018 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00011 -0.00001 0.00003 0.00001 -0.00006 0.00004 -0.00010 0.00005 -0.00007 0.00002 0.00004 -0.00021 0.00028 -0.00007 0.00008 -0.00014 0.00006 -0.00012 -0.00008 0.00020 -0.00013 -0.00012 0.00025 0.00002 -0.00017 0.00016 -0.00015 -0.00014 0.00029 -0.00004 -0.00004 0.00007 -0.00002 -0.00003 0.00006 -0.00007 -0.00003 -0.00001 0.00008 0.00000 0.00003 -0.00152 -0.00012 0.00231 0.00231 0.00140 0.00140 -0.00042 -0.00013 0.00052 0.00081 0.00021 0.00022 -0.00023 -0.00022 0.00045 -0.00005 0.00044 -0.00005 -0.00044 -0.00101 -0.00044 -0.00101 -0.00007 -0.00005 0.00042 0.00044 -0.00319 -0.00169 -0.00368 -0.00219 0.00009 0.00008 0.00067 0.00065 0.00028 0.00045 0.00029 0.00046 -0.00029 -0.00046 -0.00032 -0.00049 0.00038 0.00033 0.00032 0.00009 0.00005 0.00004 -0.00013 0.00020 -0.00004 0.00001 0.00023 0.00035 0.00020 0.00012 -0.00009 -0.00033 0.00005 -0.00009 -0.00001 0.00080 0.00007 0.00007 -0.00004 0.00005 -0.00004 0.00001 0.00021 -0.00001 0.00011 -0.00001 0.00081 -0.00037 0.00055 -0.00016 0.00029 -0.00016 -0.00013 0.00016 -0.00030 0.00014 -0.00015 -0.00009 0.00024 -0.00005 -0.00002 0.00007 -0.00004 0.00004 0.00000 0.00009 0.00006 -0.00015 -0.00002 0.00013 -0.00011 -0.00015 0.00033 -0.00018 -0.00027 0.00027 -0.00001 -0.00028 -0.00006 0.00000 0.00002 0.00017 0.00015 -0.00125 0.00034 -0.00542 -0.00482 -0.00046 0.00014 0.00366 0.00121 -0.00149 -0.00393 0.00055 0.00039 0.00054 0.00037 0.00101 0.00076 0.00043 0.00018 -0.00084 0.00001 -0.00024 0.00061 -0.00041 -0.00051 -0.00016 -0.00026 -0.00087 0.00082 -0.00113 0.00057 -0.00016 0.00001 -0.00102 -0.00085 0.00020 0.00073 0.00003 0.00056 0.00017 -0.00037 0.00028 -0.00027 -0.00241 -0.00223 -0.00238 0.00002 0.00020 0.00005 0.00006 0.00028 -0.00011 0.00015 0.00047 0.00061 0.00026 0.00019 -0.00010 -0.00023 0.00024 -0.00007 -0.00007 0.00098 0.00004 0.00006 -0.00007 0.00005 -0.00004 0.00000 0.00010 -0.00001 0.00014 0.00000 0.00075 -0.00033 0.00046 -0.00011 0.00023 -0.00014 -0.00009 -0.00005 -0.00001 0.00006 -0.00007 -0.00024 0.00031 -0.00018 -0.00010 0.00027 -0.00018 -0.00008 0.00026 0.00010 -0.00011 0.00000 -0.00018 -0.00001 0.00019 -0.00018 0.00029 -0.00011 -0.00029 0.00024 0.00005 -0.00035 -0.00008 -0.00001 0.00010 0.00017 0.00018 -0.00277 0.00023 -0.00311 -0.00251 0.00094 0.00155 0.00324 0.00108 -0.00097 -0.00312 0.00076 0.00061 0.00030 0.00015 0.00146 0.00071 0.00088 0.00013 -0.00128 -0.00100 -0.00068 -0.00040 -0.00048 -0.00056 0.00026 0.00018 -0.00407 -0.00087 -0.00481 -0.00161 -0.00007 0.00009 -0.00035 -0.00020 0.00048 0.00118 0.00032 0.00102 -0.00012 -0.00084 -0.00004 -0.00076 -0.00203 -0.00190 -0.00205 0.00011 0.00025 0.00009 2.62971 1.87987 2.39920 2.38525 2.43919 2.43186 2.65301 2.66205 1.95988 2.82652 2.72967 2.69213 2.68642 2.79356 2.64880 2.06297 2.67155 2.64674 2.06448 2.06290 2.88056 2.08929 2.07700 2.08889 1.90438 2.24036 1.98514 2.05768 2.17043 2.04946 2.06330 2.08231 2.12894 2.07194 2.09276 2.10733 2.08310 2.07357 2.09633 2.11329 2.06070 2.06391 2.15857 2.11957 2.06217 2.10144 2.04997 2.09659 2.13663 2.10021 1.98571 2.19726 2.16015 2.14919 1.97383 1.93629 1.89888 1.94088 1.90206 1.88044 1.90474 -0.00015 -3.14157 -3.13765 0.00438 0.00050 -3.14065 -0.00275 3.13445 -3.14078 -0.00358 3.14114 -0.00043 -0.00048 3.14113 3.14134 -0.00074 -0.00068 3.14042 -3.14134 -0.00014 0.00069 -3.14130 0.00018 3.14144 -3.14093 0.00033 3.14129 -0.00013 -0.00079 3.14098 3.14139 -0.00022 0.00020 -3.14141 3.14129 -0.00017 -0.00028 3.14144 0.00029 -3.14144 -3.14096 0.00049 2.05193 -0.04029 -2.13867 -1.08529 3.10567 1.00729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000427 0.000078 0.008003 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658574e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 15 16 16 16 14 24 14 15 7 7 8 15 20 11 9 10 12 14 11 17 13 13 18 19 16 21 22 23 1.3916 0.9946 1.2697 1.2621 1.2905 1.2866 1.4038 1.4086 1.0372 1.4959 1.4444 1.4247 1.4216 1.4778 1.4017 1.0916 1.4138 1.4006 1.0925 1.0916 1.5243 1.1056 1.099 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-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 = 0.0003|-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 14 8 8 15 4 4 5 6 6 9 8 8 12 8 8 11 7 7 10 9 9 13 11 11 12 1 1 2 3 3 6 15 15 15 21 21 22 1 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 15 15 15 16 16 16 16 16 16 24 15 20 20 5 11 11 9 10 10 12 14 14 11 17 17 10 13 13 13 18 18 12 19 19 2 9 9 6 16 16 21 22 23 22 23 23 109.0697 128.3824 113.7139 117.9024 124.3436 117.4332 118.2231 119.3103 121.9802 118.7095 119.9106 120.7545 119.3349 118.8168 120.1163 121.067 118.0796 118.2583 123.6621 121.4365 118.1598 120.4037 117.4646 120.1263 122.4091 120.3439 113.7559 125.9 123.7843 123.1261 113.0894 110.9614 108.8024 111.2048 108.974 107.7313 109.1236 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 24 24 15 15 20 20 8 8 20 20 4 4 5 5 6 6 10 10 6 6 9 9 8 8 14 14 8 8 12 12 8 8 17 17 7 7 10 10 9 9 18 18 3 3 3 6 6 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 14 14 8 8 8 8 15 15 15 15 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 2 9 9 10 9 10 3 16 3 16 10 13 10 13 12 14 12 14 11 17 11 17 13 18 13 18 1 2 1 2 7 13 7 13 12 19 12 19 11 19 11 19 21 22 23 21 22 0.15 -180.0121 -179.5958 0.395 -0.0253 -180.0346 -0.3428 179.5287 -179.8978 -0.0263 179.9309 -0.0597 -0.0448 179.9647 179.9018 -0.0834 -0.0893 179.9256 -179.9122 0.049 0.0786 -179.9602 0.0377 180.0233 -179.9769 0.0087 180.2154 0.0427 0.2301 180.0574 179.9926 -0.0174 0.0318 -179.9782 179.9552 -0.0771 -0.0348 179.9329 0.0238 -179.9431 -179.9615 0.0716 117.6837 -2.2 -122.4188 -62.1888 177.9274 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.10669999999988 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85944 0.95156 0.87348 1.15359 1.09012 1.23304 0.35378 0.28797 0.46502 1.13246 0.85923 0.96872 0.86176 1.13948 1.21098 1.05157 0.26963 0.40684 0.36006 1.13247 0.85922 0.97393 0.84503 1.18228 1.21717 1.00341 0.28406 0.34194 0.36907 1.13268 0.85888 0.98638 0.91990 1.08459 1.19666 1.03754 0.27980 0.33642 0.35949 1.13269 0.85886 0.98760 0.92254 1.37839 0.90397 1.03344 0.43810 0.17261 0.35499 1.15909 0.83112 0.82206 0.74886 1.00321 0.98134 1.15802 0.18275 0.10234 0.47224 1.15951 0.83050 0.89754 0.58520 1.01916 0.97244 0.98247 0.15489 0.06806 0.30522 1.17431 0.81385 0.76606 0.29348 0.89540 0.91164 0.80185 -0.09802 -0.13641 0.18266 1.17418 0.81386 0.75364 0.41215 0.91051 0.92826 0.83614 -0.03907 -0.11229 0.23059 1.17425 0.81392 0.75094 0.59405 0.90271 1.00520 0.75400 0.12671 0.19025 0.20154 1.17430 0.81385 0.77075 0.31989 0.83378 0.94992 0.83358 -0.09320 -0.24607 0.21899 1.17436 0.81397 0.75524 0.56076 0.92031 0.96548 0.74195 -0.02438 0.14879 0.21635 1.17432 0.81402 0.75192 0.55838 0.95841 0.92463 0.75839 0.15262 0.11199 0.21575 1.17452 0.81380 0.80608 0.19846 0.93190 0.80151 0.75786 0.15208 0.10740 0.14264 1.17451 0.81414 0.79544 0.22122 0.92456 0.84505 0.73019 0.02929 0.09834 0.15399 1.17414 0.81426 0.72702 0.71878 0.88144 0.94843 0.93392 0.16142 0.25173 0.19818 0.49882 0.12926 0.51336 0.21023 0.51010 0.19648 0.48634 0.14600 0.50929 0.25093 0.50716 0.22272 0.50893 0.24526 0.47516 0.13113 -6.4371 4.3584 0.6771 7.8032 -100.3449 -88.3244 -91.3103 4.9837 -4.3172 0.6834 -7.0183 5.0021 2.0162 4.9837 -4.3172 0.6834 -98.5109 82.1002 -0.9362 -46.5438 16.6626 16.5412 8.7180 -3.0606 -1.6435 -6.9927 -3245.0948 -1886.0326 -113.6292 -31.6874 -52.5679 -94.3034 3.6733 2.9754 -1.8991 -644.9866 -477.3941 -351.6822 32.9526 -18.7419 -14.9134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:16,13,12,10,15,11,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s7s10;s9;s11s12;s1s2s9;s3s6;s15;s10;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309458 0.000000 6.543553 5.013553 0.000000 6.895777 7.438461 6.109472 0.000000 7.331073 7.145556 4.340929 2.279043 0.000000 4.270201 2.674299 2.356768 6.082900 5.091187 0.000000 6.436297 6.607654 4.822915 1.290512 1.286565 4.958722 0.000000 3.746450 2.968482 2.982498 4.815603 4.190327 1.403776 3.793740 0.000000 2.403539 2.448718 4.411861 5.016625 5.028709 2.458023 4.290207 1.444354 0.000000 4.870015 4.387580 2.864862 3.638361 2.765956 2.473582 2.485161 1.424651 2.468338 0.000000 4.981861 5.132912 4.212980 2.383639 2.390199 3.733299 1.495852 2.432963 2.794355 1.401660 0.000000 2.735035 3.696216 5.383376 4.160961 4.794772 3.755231 3.770470 2.480920 1.421628 2.837655 2.405561 0.000000 4.134478 4.901716 5.330617 2.761558 3.654043 4.276229 2.497752 2.872886 2.461611 2.481968 1.413761 1.400567 0.000000 1.391551 1.269663 5.190984 6.458061 6.482488 2.887595 5.767703 2.540250 1.477767 3.829794 4.271892 2.502654 3.799792 0.000000 5.669930 3.902584 1.262141 6.609545 5.154839 1.408597 5.369506 2.531846 3.807832 3.034719 4.432526 5.007886 5.285925 4.281822 0.000000 6.298637 4.173037 2.453389 8.129714 6.650579 2.447774 6.893498 3.813860 4.868392 4.531589 5.918290 6.200698 6.667092 4.933297 1.524275 0.000000 5.860448 5.083058 2.139663 3.976781 2.437320 2.727027 2.696670 2.186779 3.463750 1.091647 2.176131 3.929167 3.466201 4.721188 2.739263 4.254751 0.000000 2.323712 3.950615 6.416645 4.833843 5.772127 4.618957 4.662265 3.459604 2.163447 3.929912 3.407931 1.092493 2.168842 2.680973 5.944316 7.029374 5.021500 0.000000 4.782570 5.860696 6.322409 2.417650 3.973942 5.367556 2.695856 3.963991 3.463157 3.457665 2.177064 2.189098 1.091641 4.690471 6.352896 7.751386 4.348735 2.538628 0.000000 3.766925 1.801445 3.256041 6.868858 6.061987 1.037178 5.818685 2.053635 2.546884 3.360054 4.486593 3.962843 4.771077 2.394908 2.104103 2.538604 3.743536 4.638898 5.849089 0.000000 6.181764 4.005126 3.163368 8.552873 7.189505 2.758332 7.351061 4.106115 4.992969 4.960253 6.300714 6.353187 6.934453 4.872462 2.179808 1.105614 4.797934 7.104332 8.016647 2.601771 0.000000 7.376576 5.271076 2.568606 8.611922 6.909351 3.371209 7.338290 4.652833 5.828106 5.135201 6.536559 7.105859 7.433079 6.001967 2.147354 1.099023 4.642571 7.990078 8.498057 3.609890 1.794543 0.000000 6.127821 3.940449 3.190515 8.559794 7.208811 2.728983 7.360213 4.085597 4.959510 4.958607 6.298605 6.326807 6.921363 4.820881 2.182700 1.105391 4.809126 7.071888 8.005608 2.547563 1.785689 1.796031 0.000000 0.994637 2.363071 7.109183 7.887300 8.256074 4.768044 7.400590 4.485763 3.255852 5.712638 5.932222 3.726426 5.126697 1.957071 6.121011 6.532351 6.653114 3.285004 5.771262 4.082083 6.324549 7.629226 6.263354 0.000000 0.6289168 0.4018974 0.2455878 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5685 LenP2D= 19231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.83D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -831.859809232501 -831.901169627501 -0.041360395000 -829.626961392481 2.274208235020 -832.028168145582 -2.401206753100 -831.987313391541 0.040854754040 -832.234029908590 -0.246716517049 -832.211509226835 0.022520681756 -832.286278948139 -0.074769721304 -832.320977017549 -0.034698069410 -832.322364871423 -0.001387853874 -832.322570944833 -0.000206073410 -832.322643556394 -0.000072611562 -832.322649095067 -0.000005538673 -832.322654308045 -0.000005212978 -832.322659342792 -0.000005034747 -832.322662769449 -0.000003426656 -832.322757982802 -0.000095213353 -832.322757987637 -0.000000004835 -832.322758184486 -0.000000196849 -832.322758177082 0.000000007404 -832.322758237668 -0.000000060586 -832.322758246367 -0.000000008699 -832.322758246650 -0.000000000283 -832.322758246700 -0.000000000050 -832.322758246676 0.000000000023 -832.322758247 25 8.298924667369e+02 -4.093758898923e+03 1.359138334009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 4160749568 MDV= 4039321903 LenX= 4039321903 LenY= 4039290486 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53254397e+00 1.71472827e+00 2.66390393e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009947362 0.020871167 0.010669264 -0.038393410 -0.019296536 -0.011859766 0.046173920 -0.021311447 0.000145713 0.034724744 0.037975661 -0.001005877 -0.001502960 -0.049904654 0.001197611 0.002629502 0.000076674 0.003673166 0.005523020 -0.005642253 0.000148764 -0.006452417 -0.027697714 -0.002946025 -0.003196198 0.018841131 0.002133251 0.022332370 -0.008080811 0.000348552 -0.036199580 0.015498372 0.000090048 0.015015644 0.003002970 0.000768832 0.009441132 0.022210665 -0.001564807 0.015932133 0.003234424 0.003481182 -0.038304318 0.012152210 0.000474302 -0.004549038 -0.001794174 -0.000652223 -0.003516782 -0.009594392 0.000296589 -0.004939835 0.002677252 0.001269273 0.006489656 -0.001878103 -0.000167656 -0.007274775 0.004012010 -0.005441088 -0.006970096 0.001649975 0.004818056 0.001149878 -0.003055747 0.000227411 -0.007095474 0.002023200 -0.004391389 -0.010964477 0.004030121 -0.001713184 0.049904654 0.015395608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.346644299203 -832.346758164737 -0.000113865534 -832.346750435599 0.000007729138 -832.346760239157 -0.000009803558 -832.346759992309 0.000000246848 -832.346760397392 -0.000000405083 -832.346760707522 -0.000000310130 -832.346760709859 -0.000000002337 -832.346760710017 -0.000000000158 -832.346760710039 -0.000000000021 -832.346760710050 -0.000000000011 -832.346760710 11 8.287371320077e+02 -4.057772740512e+03 1.341970126920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 4160749568 MDV= 4039321903 LenX= 4039321903 LenY= 4039290486 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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0.17956 0.36124 1.15914 0.83108 0.82343 0.76426 1.00826 0.98200 1.13352 0.18763 0.10453 0.46783 1.15967 0.83045 0.89551 0.64837 0.99641 0.95056 0.95939 0.16395 0.06261 0.31097 1.17440 0.81391 0.76377 0.35464 0.88705 0.89455 0.78136 -0.09804 -0.14388 0.18674 1.17426 0.81393 0.74751 0.47685 0.89110 0.90625 0.83371 -0.03997 -0.09411 0.25262 1.17431 0.81396 0.75067 0.60745 0.88837 0.99595 0.75216 0.11718 0.17275 0.20643 1.17444 0.81386 0.77110 0.38757 0.80138 0.93879 0.81728 -0.10456 -0.25457 0.22587 1.17439 0.81398 0.75500 0.58222 0.91388 0.96451 0.72998 -0.03552 0.15481 0.21658 1.17434 0.81405 0.75121 0.57032 0.95596 0.91206 0.76107 0.14465 0.09597 0.21937 1.17462 0.81384 0.80458 0.22842 0.91960 0.79367 0.73033 0.13460 0.06469 0.17142 1.17460 0.81415 0.79699 0.25123 0.91279 0.83042 0.71776 0.02513 0.09625 0.16054 1.17418 0.81430 0.72516 0.72747 0.86941 0.94446 0.92982 0.15467 0.24316 0.20520 0.49202 0.14246 0.50978 0.20345 0.50546 0.20115 0.46847 0.14865 0.50357 0.25045 0.50471 0.22752 0.50400 0.25211 0.46872 0.13412 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 O O O O O N N C C C C C C C C C H H H H H H H H -0.424424 -0.301534 -0.237617 -0.198302 -0.182598 -0.461684 0.022098 0.385508 0.037853 -0.479240 0.428844 -0.269833 -0.399000 0.164236 0.220150 -0.787825 0.365525 0.286770 0.293387 0.382885 0.245981 0.267773 0.243891 0.397156 0.00000 -2.46385043e+00 1.61865546e+00 7.36010602e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2625 4.1142 0.1871 7.4954 -100.2153 -89.4052 -91.1135 5.1202 0.0885 -0.0130 -6.6373 4.1728 2.4645 5.1202 0.0885 -0.0130 -102.1534 75.8957 -5.0515 -49.5998 15.0048 0.6625 5.3434 -1.6574 0.3822 -0.7471 -3397.9637 -1972.3433 -94.2294 -41.6129 33.1614 -105.4310 -6.9710 24.8215 -11.2697 -656.0651 -494.2598 -358.3888 -2.2858 3.9248 -21.5009 0 -832.3467607 6.75E-9 1.115E-4 -4.9346719,3.1023548,1.8323171,3.8067069,0.0658164,-0.0096444 C01 [X(C9H8N2O5)] -2.4638504 1.6186555 0.0736011 @ -0.000031427 -0.000055025 0.000140947 0.000073566 0.000046567 0.000125516 0.000132608 -0.000040832 0.000011038 0.000226906 0.000266741 0.000026140 -0.000004761 -0.000430794 0.000008247 -0.000106799 0.000095063 0.000169391 -0.000286674 0.000181957 -0.000034813 0.000146738 -0.000093745 0.000001682 0.000245611 0.000044219 0.000091703 0.000088729 -0.000042726 0.000017753 -0.000054237 0.000071643 -0.000025657 0.000010714 -0.000056237 -0.000033355 0.000077466 0.000017329 0.000052154 -0.000210008 0.000020034 -0.000324098 -0.000144016 -0.000021478 -0.000077445 -0.000075895 0.000009608 -0.000024975 -0.000026860 -0.000010006 0.000002362 -0.000007002 -0.000025431 0.000004927 0.000009601 -0.000021928 -0.000045927 -0.000017523 -0.000041036 -0.000076290 0.000038608 0.000006406 0.000004780 0.000011143 -0.000033091 -0.000004497 0.000007866 0.000008730 0.000008751 -0.000104353 0.000104033 -0.000018333 216.10669999999988 AuxInfo=1/0/N:16,13,12,10,15,11,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s7s10;s9;s11s12;s1s2s9;s3s6;s15;s10;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000070373 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:16,13,12,10,15,11,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s7s10;s9;s11s12;s1s2s9;s3s6;s15;s10;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20198.inp" -scrdir="/scratch/" chk=000070373-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 000070373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000414 0.000111 0.069304 0.015491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.162331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.7186812367 176 416 176 58 58 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 24 24 24 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 0 216.10669999999988 AuxInfo=1/0/N:16,13,12,10,15,11,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s7s10;s9;s11s12;s1s2s9;s3s6;s15;s10;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309458 0.000000 6.543553 5.013552 0.000000 6.895777 7.438462 6.109472 0.000000 7.331073 7.145556 4.340929 2.279043 0.000000 4.270201 2.674299 2.356768 6.082900 5.091187 0.000000 6.436297 6.607654 4.822914 1.290512 1.286565 4.958722 0.000000 3.746449 2.968482 2.982498 4.815604 4.190327 1.403776 3.793740 0.000000 2.403539 2.448719 4.411861 5.016625 5.028709 2.458024 4.290207 1.444354 0.000000 4.870015 4.387580 2.864862 3.638361 2.765956 2.473583 2.485161 1.424651 2.468339 0.000000 4.981861 5.132913 4.212979 2.383639 2.390199 3.733300 1.495852 2.432964 2.794356 1.401660 0.000000 2.735035 3.696216 5.383376 4.160961 4.794773 3.755231 3.770470 2.480921 1.421628 2.837656 2.405561 0.000000 4.134478 4.901717 5.330616 2.761557 3.654043 4.276229 2.497751 2.872887 2.461611 2.481968 1.413760 1.400568 0.000000 1.391551 1.269664 5.190984 6.458061 6.482488 2.887595 5.767703 2.540249 1.477767 3.829794 4.271891 2.502654 3.799792 0.000000 5.669930 3.902584 1.262141 6.609545 5.154840 1.408597 5.369506 2.531846 3.807833 3.034720 4.432527 5.007887 5.285925 4.281822 0.000000 6.298637 4.173037 2.453390 8.129714 6.650579 2.447773 6.893498 3.813860 4.868392 4.531589 5.918291 6.200698 6.667092 4.933297 1.524274 0.000000 5.860447 5.083058 2.139663 3.976781 2.437320 2.727028 2.696670 2.186779 3.463750 1.091646 2.176131 3.929167 3.466200 4.721188 2.739264 4.254752 0.000000 2.323712 3.950615 6.416645 4.833843 5.772127 4.618957 4.662265 3.459603 2.163446 3.929911 3.407930 1.092492 2.168842 2.680972 5.944316 7.029373 5.021500 0.000000 4.782570 5.860696 6.322408 2.417650 3.973943 5.367556 2.695856 3.963991 3.463157 3.457665 2.177064 2.189098 1.091641 4.690470 6.352896 7.751386 4.348735 2.538628 0.000000 3.766925 1.801444 3.256041 6.868858 6.061987 1.037178 5.818685 2.053635 2.546884 3.360055 4.486593 3.962843 4.771077 2.394908 2.104104 2.538604 3.743537 4.638898 5.849089 0.000000 6.181764 4.005125 3.163368 8.552873 7.189505 2.758331 7.351060 4.106115 4.992969 4.960252 6.300714 6.353187 6.934453 4.872462 2.179808 1.105614 4.797934 7.104331 8.016647 2.601771 0.000000 7.376576 5.271076 2.568606 8.611923 6.909351 3.371209 7.338290 4.652833 5.828107 5.135201 6.536559 7.105860 7.433079 6.001968 2.147354 1.099024 4.642571 7.990078 8.498058 3.609891 1.794543 0.000000 6.127821 3.940448 3.190514 8.559794 7.208810 2.728982 7.360212 4.085596 4.959510 4.958607 6.298605 6.326807 6.921362 4.820881 2.182699 1.105390 4.809126 7.071887 8.005607 2.547562 1.785688 1.796031 0.000000 0.994637 2.363072 7.109183 7.887300 8.256075 4.768044 7.400590 4.485763 3.255852 5.712639 5.932222 3.726426 5.126698 1.957072 6.121012 6.532351 6.653114 3.285004 5.771262 4.082083 6.324549 7.629227 6.263354 0.000000 C9H8N2O5 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 0 216.10669999999988 AuxInfo=1/0/N:16,13,12,10,15,11,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s7s10;s9;s11s12;s1s2s9;s3s6;s15;s10;s12;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6289168 0.4018974 0.2455878 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= 6328 NPrTT= 33256 LenC2= 5685 LenP2D= 19231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.83D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -831.868477047261 -831.909099437022 -0.040622389762 -829.666380453509 2.242718983514 -831.985459375823 -2.319078922315 -831.817985496850 0.167473878974 -832.307252710728 -0.489267213878 -832.327280622538 -0.020027911810 -832.344088230967 -0.016807608428 -832.346427377884 -0.002339146917 -832.346670606351 -0.000243228467 -832.346750548200 -0.000079941849 -832.346755269143 -0.000004720943 -832.346764534701 -0.000009265558 -832.346763092171 0.000001442530 -832.346764681970 -0.000001589799 -832.346764789908 -0.000000107938 -832.346764859207 -0.000000069298 -832.346764871042 -0.000000011835 -832.346764871965 -0.000000000923 -832.346764872028 -0.000000000063 -832.346764872050 -0.000000000023 -832.346764872035 0.000000000016 -832.346764872 22 8.287371379645e+02 -4.057772814315e+03 1.341970230242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 6.43D+02 1.44D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 4.43D+02 3.83D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.38D+00 1.40D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 1.49D-03 4.01D-03. 63 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 3.24D-07 5.74D-05. 17 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 3.04D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 6.27D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.512 2.431 176.729 0.005 -0.090 55.338 388.905 17.239 428.992 -0.200 -0.555 82.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.100S Fri Jun 9 06:29:02 2017 -18.84475 -18.80950 -18.80900 -18.80388 -18.76287 -14.21927 -14.05934 -10.07671 -10.03099 -10.00420 -9.99230 -9.96888 -9.95167 -9.94570 -9.94302 -9.91731 -1.11939 -1.05381 -0.97726 -0.97045 -0.96427 -0.89075 -0.82670 -0.76574 -0.72810 -0.68767 -0.68366 -0.62324 -0.59667 -0.57177 -0.54988 -0.51573 -0.49674 -0.47723 -0.47511 -0.47041 -0.45065 -0.44457 -0.43977 -0.42362 -0.42306 -0.41673 -0.40051 -0.37988 -0.37946 -0.37161 -0.36440 -0.35342 -0.34371 -0.31256 -0.30145 -0.27829 -0.27525 -0.27477 -0.26422 -0.24622 -0.23288 -0.22570 -0.15409 -0.10804 -0.08165 -0.03349 -0.02116 0.01112 0.04550 0.07194 0.08213 0.08607 0.09828 0.11700 0.12234 0.13009 0.13443 0.15522 0.15957 0.16242 0.16716 0.17044 0.18704 0.20611 0.21790 0.21916 0.22387 0.23922 0.24290 0.25602 0.26025 0.26341 0.27997 0.28567 0.29129 0.30355 0.32483 0.33241 0.33511 0.34449 0.35351 0.35870 0.35884 0.36240 0.37257 0.37919 0.39017 0.40530 0.42851 0.44282 0.47554 0.48519 0.48954 0.49434 0.51622 0.51944 0.53385 0.54710 0.56275 0.57002 0.58339 0.58754 0.63283 0.63451 0.63951 0.66080 0.66699 0.67380 0.70769 0.72052 0.72962 0.74126 0.77196 0.77614 0.79079 0.80857 0.82189 0.85767 0.86313 0.90386 0.91455 0.94062 0.95615 0.97497 0.99672 1.01642 1.03919 1.06369 1.06675 1.11387 1.12740 1.14791 1.18870 1.24850 1.25637 1.34696 1.35443 1.39320 1.45191 1.54414 1.58334 1.66437 1.69098 1.74868 22.22199 22.38768 22.46105 22.54188 22.56396 22.59860 22.64718 22.68563 22.74259 31.33469 31.48598 41.42862 41.44231 41.50787 41.52249 41.54965 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 O O O O O N N C C C C C C C C C H H H H H H H H -0.424432 -0.301554 -0.237620 -0.198303 -0.182598 -0.461695 0.022106 0.385504 0.037889 -0.479381 0.428899 -0.269859 -0.398990 0.164284 0.220180 -0.787846 0.365548 0.286782 0.293391 0.382884 0.245986 0.267778 0.243897 0.397151 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 16 O O O O O N N C C C C C C C C C -0.027281 -0.301554 -0.237620 -0.198303 -0.182598 -0.078811 0.022106 0.385504 0.037889 -0.113832 0.428899 0.016923 -0.105599 0.164284 0.220180 -0.030185 0.00000 2.39530417e+00 -1.72002145e+00 8.17761845e-03 1.91511795e+02 2.43112905e+00 1.76729281e+02 5.15765840e-03 -8.95617823e-02 5.53377262e+01 -55.9047 -7.4073 -3.9464 -0.0008 -0.0004 0.0006 4.4209 40.2846 56.9233 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 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 -55.9012 40.2766 56.9225 75.8027 85.0170 115.4038 120.1612 172.4270 219.4080 255.0601 283.1185 299.3179 315.5413 324.5709 436.9505 476.2463 488.7950 531.1853 542.9813 559.9901 585.0079 592.0021 627.9381 653.4802 680.8423 712.2132 737.1061 774.1862 774.4009 860.5876 899.8998 905.9834 940.6937 976.3960 998.5830 998.9215 1020.7605 1036.2151 1074.5732 1125.2900 1160.2107 1210.5657 1227.2186 1243.5407 1273.0731 1331.5489 1379.5373 1382.6938 1391.4455 1433.1365 1442.7323 1462.6354 1464.3479 1521.4868 1584.7267 1593.4620 1632.4408 1655.1295 2992.6534 3077.5280 3140.1748 3180.2512 3189.0171 3200.4333 3273.5975 3532.8230 1.0440 13.6804 9.1284 6.0935 4.1889 6.6274 7.7396 6.7170 6.0681 8.6758 4.9853 12.1046 4.2836 9.0914 3.3232 7.8732 6.3672 5.6893 4.5362 5.4675 1.5118 2.2641 5.2460 5.8382 4.6574 5.0571 7.5555 5.5476 4.9083 1.5080 1.1540 4.1484 5.3116 1.3927 1.3470 1.9057 5.0074 1.6841 1.9781 1.6314 1.6646 8.1175 4.0907 1.6564 2.1080 2.6870 1.2722 9.1551 8.2151 4.5692 1.3463 1.8586 1.0667 2.8259 7.3528 4.9963 8.0977 2.8489 1.0382 1.0979 1.0987 1.0894 1.0928 1.0970 1.0812 1.0643 0.0019 0.0131 0.0174 0.0206 0.0178 0.0520 0.0658 0.1177 0.1721 0.3325 0.2354 0.6389 0.2513 0.5643 0.3738 1.0521 0.8963 0.9458 0.7880 1.0102 0.3048 0.4675 1.2187 1.4689 1.2720 1.5114 2.4187 1.9591 1.7343 0.6580 0.5506 2.0062 2.7693 0.7823 0.7914 1.1204 3.0740 1.0654 1.3457 1.2171 1.3202 7.0089 3.6299 1.5091 2.0129 2.8070 1.4265 10.3125 9.3712 5.5292 1.6511 2.3427 1.3477 3.8543 10.8796 7.4745 12.7141 4.5982 5.4785 6.1264 6.3834 6.4916 6.5479 6.6204 6.8267 7.8261 0.7051 0.0296 1.3279 0.0076 6.0560 1.1836 1.2062 5.1635 1.2502 3.7616 3.4284 0.7554 0.1755 2.2574 14.6916 16.8940 21.3839 18.6031 2.4601 0.5757 81.5727 28.4112 23.1025 5.7353 50.1175 25.9169 42.4597 8.3940 5.5746 33.2032 89.2724 12.3513 3.1742 36.9642 0.1384 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