Gaussian 09 GINC-KIMIK2019 CBGUSER 000090115 EM64L-G09RevD.01 17-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 138.1024 0 1 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s1s7;s8;s9s10;s3;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21418.inp" -scrdir="/scratch/" chk=000090115.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090115 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 9 24 3 4 13 5 6 12 7 8 14 15 16 17 18 19 9 20 10 21 11 11 22 23 1.361 0.9726 1.447 1.3839 1.0144 1.5229 1.5232 1.0963 1.4083 1.4083 1.0951 1.096 1.0957 1.0936 1.0954 1.0963 1.3948 1.0885 1.3949 1.0855 1.3948 1.3947 1.0862 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 5 5 6 2 2 7 3 3 3 14 14 15 3 3 3 17 17 18 4 4 9 4 4 10 1 1 7 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 24 4 13 13 5 6 12 6 12 12 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 7 11 11 11 22 22 10 23 23 108.9471 123.6057 118.6073 117.6136 109.2421 109.5077 111.011 111.3648 105.876 109.8005 120.922 120.9426 118.1354 110.9266 111.4447 110.8394 108.0067 107.9788 107.4919 112.7606 110.5325 111.0517 107.4326 107.1342 107.703 120.9349 119.3053 119.7598 120.9235 122.4465 116.6288 119.9918 120.0105 119.9977 120.0044 120.0425 119.9531 120.0042 120.3417 119.6541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 24 24 4 4 4 13 13 13 3 3 13 13 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 8 8 2 2 7 7 4 4 20 20 4 4 21 21 1 1 7 7 8 8 22 22 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 11 5 6 12 5 6 12 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 1 11 1 11 11 22 11 22 10 23 10 23 9 23 9 23 -0.0002 -179.9972 -158.9091 78.8811 -42.521 25.998 -96.2118 142.3861 179.9703 -0.0906 -4.8914 175.0477 178.8549 -60.7621 58.9109 -60.058 60.325 179.998 59.2447 179.6277 -60.6993 -60.7539 178.9774 59.4994 178.3144 58.0457 -61.4324 61.3754 -58.8933 -178.3713 179.9406 -0.0454 -0.0002 -179.9861 -179.9464 0.4582 -0.0057 -179.601 -179.9895 0.0076 -0.0036 179.9934 0.0041 -179.9026 179.6221 -0.2846 179.9879 -0.0319 -0.0092 179.971 0.0034 -179.9769 179.9102 -0.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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= 4278 NPrTT= 21591 LenC2= 4056 LenP2D= 14220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.44D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00464 0.00523 0.01115 0.01869 0.02006 0.02018 0.02064 0.02079 0.02135 0.02158 0.02159 0.02164 0.02167 0.02208 0.04163 0.05063 0.05584 0.05608 0.05672 0.05678 0.06132 0.14769 0.15907 0.15988 0.16000 0.16000 0.16000 0.16000 0.16023 0.16034 0.16199 0.16390 0.16842 0.17391 0.18204 0.21938 0.22394 0.22735 0.24626 0.24927 0.26544 0.30394 0.30696 0.34102 0.34134 0.34162 0.34233 0.34249 0.34361 0.34647 0.35120 0.35248 0.35431 0.35944 0.39451 0.41522 0.41769 0.43381 0.45333 0.46007 0.46229 0.46979 0.49410 0.52591 0.53830 RFO step: Lambda=-1.44688705D-07. 1 2 3 0.00260764 0.00000583 0.00000000 0.00000317 0.00000201 0.00000201 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 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 D48 D49 D50 D51 D52 D53 D54 2.66590 1.86953 2.78484 2.64075 1.92826 2.91530 2.93232 2.09600 2.69924 2.69773 2.08592 2.09382 2.08728 2.08615 2.09020 2.08970 2.66449 2.07848 2.66817 2.06632 2.67314 2.66373 2.07141 2.06495 1.93104 2.18672 2.03614 2.05216 1.90064 1.95930 1.88004 1.94341 1.88388 1.89401 2.07952 2.13555 2.06799 1.92834 1.93306 1.93895 1.87570 1.89242 1.89358 1.93544 1.93469 1.92600 1.89129 1.88480 1.89011 2.09931 2.08598 2.09789 2.09132 2.10571 2.08615 2.12798 2.03477 2.12043 2.12937 2.07550 2.07832 2.05792 2.08832 2.13694 0.00259 -3.14028 -2.80443 1.31851 -0.76559 0.47802 -1.68223 2.51686 -3.07742 0.08099 -0.07785 3.08056 3.13385 -1.07297 1.03275 -0.97967 1.09669 -3.08077 1.09747 -3.10936 -1.00364 -0.93040 -3.03198 1.15733 -3.06659 1.11501 -0.97887 1.14552 -0.95607 -3.04994 -3.12044 0.01512 0.00499 3.14055 3.11571 -0.02357 -0.00917 3.13474 3.14110 0.00085 0.00558 -3.13467 0.00779 -3.13806 -3.13609 0.00124 3.14040 0.00148 -0.00247 -3.14138 -0.00188 3.13695 -3.13921 -0.00037 -0.00015 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 0.00001 0.00004 0.00020 0.00006 0.00005 -0.00012 0.00007 -0.00020 0.00008 0.00007 0.00006 0.00008 0.00009 0.00006 0.00010 0.00018 0.00012 -0.00006 0.00001 0.00001 0.00005 0.00005 0.00001 0.00035 -0.00023 -0.00027 -0.00030 -0.00001 0.00035 -0.00007 -0.00006 -0.00028 0.00005 -0.00009 0.00004 0.00005 0.00001 -0.00010 -0.00005 0.00008 0.00012 -0.00006 0.00009 -0.00004 0.00012 -0.00014 0.00010 -0.00012 0.00017 0.00007 -0.00024 -0.00012 0.00020 -0.00008 -0.00001 0.00028 -0.00027 0.00006 0.00002 -0.00008 0.00011 0.00025 -0.00036 -0.00039 -0.00028 -0.00372 -0.00387 -0.00409 0.00304 0.00289 0.00267 0.00422 0.00446 -0.00260 -0.00236 -0.00025 -0.00020 -0.00037 0.00015 0.00019 0.00002 -0.00001 0.00004 -0.00013 -0.00078 -0.00063 -0.00052 -0.00097 -0.00082 -0.00072 -0.00062 -0.00047 -0.00037 0.00052 0.00042 0.00029 0.00018 -0.00033 -0.00008 -0.00009 0.00017 -0.00016 -0.00027 -0.00006 -0.00017 -0.00013 -0.00011 -0.00038 -0.00036 -0.00006 0.00012 0.00005 0.00022 0.00015 -0.00003 0.00013 -0.00005 0.00000 -0.00003 0.00003 0.00006 0.00004 0.00002 0.00007 -0.00003 0.00001 -0.00004 -0.00007 0.00000 -0.00007 -0.00005 -0.00004 -0.00004 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00010 -0.00011 -0.00014 -0.00009 -0.00022 0.00005 -0.00013 0.00004 0.00022 0.00004 0.00009 -0.00011 0.00000 -0.00009 0.00014 -0.00008 -0.00001 0.00002 0.00003 0.00008 -0.00009 -0.00003 0.00006 -0.00006 0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00018 0.00021 0.00009 -0.00009 0.00001 0.00007 0.00001 -0.00009 -0.00006 -0.00002 0.00009 -0.00031 -0.00030 -0.00026 -0.00019 -0.00019 0.00265 0.00273 0.00272 0.00145 0.00240 -0.00148 -0.00054 -0.00087 -0.00085 -0.00078 -0.00094 -0.00092 -0.00085 -0.00073 -0.00071 -0.00064 -0.00048 -0.00055 -0.00051 -0.00025 -0.00033 -0.00029 -0.00058 -0.00065 -0.00061 0.00058 0.00060 -0.00033 -0.00031 -0.00072 -0.00049 0.00022 0.00045 0.00014 0.00013 0.00012 0.00011 0.00009 0.00009 -0.00013 -0.00013 0.00017 -0.00011 0.00018 -0.00010 -0.00029 0.00000 -0.00029 0.00000 -0.00061 -0.00002 0.00007 0.00026 0.00010 0.00007 -0.00004 0.00004 -0.00019 0.00005 0.00000 0.00006 0.00001 0.00004 0.00002 0.00006 0.00021 0.00007 -0.00005 0.00000 0.00001 0.00007 0.00004 0.00002 0.00024 -0.00034 -0.00042 -0.00040 -0.00023 0.00040 -0.00019 -0.00003 -0.00006 0.00009 0.00000 -0.00007 0.00005 -0.00008 0.00004 -0.00013 0.00007 0.00014 -0.00003 0.00017 -0.00013 0.00009 -0.00008 0.00004 -0.00009 0.00019 0.00008 -0.00027 -0.00016 0.00002 0.00013 0.00008 0.00018 -0.00026 0.00013 0.00003 -0.00016 0.00005 0.00023 -0.00028 -0.00070 -0.00058 -0.00398 -0.00406 -0.00428 0.00569 0.00562 0.00540 0.00568 0.00687 -0.00408 -0.00289 -0.00112 -0.00105 -0.00115 -0.00080 -0.00073 -0.00083 -0.00073 -0.00067 -0.00077 -0.00126 -0.00118 -0.00104 -0.00123 -0.00115 -0.00101 -0.00120 -0.00112 -0.00098 0.00110 0.00102 -0.00004 -0.00013 -0.00105 -0.00057 0.00014 0.00061 -0.00002 -0.00014 0.00006 -0.00006 -0.00004 -0.00003 -0.00051 -0.00050 0.00011 0.00001 0.00023 0.00012 -0.00014 -0.00003 -0.00016 -0.00005 2.66529 1.86951 2.78492 2.64101 1.92836 2.91537 2.93227 2.09604 2.69904 2.69777 2.08592 2.09387 2.08728 2.08619 2.09023 2.08976 2.66470 2.07854 2.66813 2.06632 2.67315 2.66380 2.07145 2.06497 1.93128 2.18637 2.03572 2.05176 1.90041 1.95970 1.87985 1.94338 1.88382 1.89410 2.07952 2.13549 2.06804 1.92826 1.93310 1.93882 1.87577 1.89256 1.89354 1.93561 1.93456 1.92608 1.89120 1.88485 1.89002 2.09949 2.08606 2.09762 2.09116 2.10574 2.08628 2.12806 2.03496 2.12017 2.12950 2.07553 2.07815 2.05798 2.08854 2.13666 0.00189 -3.14086 -2.80841 1.31445 -0.76987 0.48371 -1.67661 2.52225 -3.07175 0.08785 -0.08194 3.07766 3.13273 -1.07402 1.03160 -0.98047 1.09596 -3.08160 1.09673 -3.11003 -1.00440 -0.93166 -3.03316 1.15629 -3.06782 1.11386 -0.97987 1.14432 -0.95719 -3.05092 -3.11934 0.01614 0.00494 3.14042 3.11466 -0.02414 -0.00903 3.13535 3.14108 0.00071 0.00564 -3.13473 0.00775 -3.13809 -3.13660 0.00075 3.14051 0.00149 -0.00223 -3.14126 -0.00202 3.13693 -3.13937 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000021 0.009964 0.002609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.725668e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 9 24 3 4 13 5 6 12 7 8 14 15 16 17 18 19 9 20 10 21 11 11 22 23 1.4107 0.9893 1.4737 1.3974 1.0204 1.5427 1.5517 1.1092 1.4284 1.4276 1.1038 1.108 1.1045 1.1039 1.1061 1.1058 1.41 1.0999 1.4119 1.0934 1.4146 1.4096 1.0961 1.0927 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 2 2 2 5 5 6 2 2 7 3 3 3 14 14 15 3 3 3 17 17 18 4 4 9 4 4 10 1 1 7 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 24 4 13 13 5 6 12 6 12 12 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 7 11 11 11 22 22 10 23 23 110.6402 125.2896 116.6623 117.5801 108.8988 112.2598 107.7186 111.349 107.9384 108.5189 119.1478 122.3581 118.4873 110.4855 110.7564 111.0935 107.4697 108.4279 108.494 110.8927 110.8497 110.3516 108.3628 107.9912 108.2954 120.2814 119.5177 120.2 119.8238 120.6485 119.5276 121.9246 116.5838 121.4916 122.0036 118.9172 119.0787 117.9104 119.6517 122.4377 -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 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 D49 D50 D51 D52 D53 24 24 4 4 4 13 13 13 3 3 13 13 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 8 8 2 2 7 7 4 4 20 20 4 4 21 21 1 1 7 7 8 8 22 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 11 5 6 12 5 6 12 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 1 11 1 11 11 22 11 22 10 23 10 23 9 23 9 0.1482 -179.925 -160.6818 75.545 -43.8652 27.3886 -96.3846 144.2053 -176.3234 4.6403 -4.4608 176.5029 179.5566 -61.4766 59.1723 -56.1309 62.8359 -176.5152 62.8802 -178.153 -57.5041 -53.3079 -173.7197 66.31 -175.7028 63.8853 -56.085 65.6333 -54.7786 -174.7489 -178.7881 0.8664 0.2857 179.9402 178.5171 -1.3503 -0.5253 179.6073 179.972 0.0487 0.3198 -179.6034 0.4463 -179.7978 -179.6848 0.0711 179.9315 0.0847 -0.1414 -179.9881 -0.1079 179.7343 -179.8634 -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|-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 0 138.1024 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s1s7;s8;s9s10;s3;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815867 0.000000 6.143292 1.447002 0.000000 3.678516 1.383911 2.495138 0.000000 7.185581 2.421903 1.522926 3.722753 0.000000 6.686701 2.426093 1.523187 3.187280 2.515861 0.000000 2.386540 2.429335 3.779340 1.408329 4.811564 4.436872 0.000000 4.150804 2.429563 2.908913 1.408307 4.347557 3.327098 2.416040 0.000000 1.361001 3.705018 4.933939 2.438928 6.091329 5.466726 1.394782 2.789803 0.000000 3.658455 3.705213 4.303843 2.438901 5.731974 4.611975 2.789625 1.394931 2.415887 0.000000 2.386798 4.200025 5.144222 2.816115 6.477323 5.538681 2.415839 2.415984 1.394821 1.394746 0.000000 6.340438 2.105541 1.096316 2.725536 2.105867 2.157162 4.085439 2.696867 5.060412 4.023794 5.035584 0.000000 4.886526 1.014361 2.127981 2.060452 2.546737 3.015159 2.597790 3.328238 3.985574 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3.282606 2.555530 0.000000 2.466157 2.436690 3.829905 1.428374 4.852561 4.526903 0.000000 4.230417 2.475113 3.014413 1.427576 4.459329 3.471337 2.454259 0.000000 1.410733 3.727719 5.009769 2.461588 6.157427 5.582299 1.409987 2.820509 0.000000 3.688749 3.750463 4.425269 2.456916 5.855875 4.779287 2.811251 1.411937 2.419631 0.000000 2.403586 4.266160 5.276787 2.869301 6.605728 5.712983 2.464310 2.467801 1.414565 1.409584 0.000000 6.461115 2.096871 1.109157 2.745246 2.159679 2.175165 4.123796 2.757525 5.122472 4.117059 5.146358 0.000000 4.958581 1.020389 2.135989 2.077104 2.551319 3.087435 2.589718 3.374452 3.993732 4.533247 4.809010 2.942730 0.000000 8.306795 3.418594 2.188677 4.670037 1.103823 2.777027 5.845960 5.124839 7.102858 6.530022 7.420988 2.518670 3.624807 0.000000 7.403414 2.731099 2.195263 4.125704 1.108000 2.836610 4.994401 5.021887 6.371161 6.392069 6.994000 3.091474 2.450858 1.783369 0.000000 7.251091 2.716213 2.196922 3.945910 1.104540 3.521301 4.884157 4.684193 6.169105 6.012319 6.674257 2.492762 2.716509 1.791439 1.795573 0.000000 6.361614 2.740630 2.201882 3.021123 3.516943 1.103942 4.228230 2.902548 5.070026 4.048337 5.021782 2.560107 3.459154 3.813457 3.822850 4.371152 0.000000 7.878754 3.464000 2.202952 4.243026 2.847914 1.106089 5.556983 4.219972 6.569418 5.502273 6.571886 2.489965 4.053000 2.620664 3.257844 3.838655 1.792057 0.000000 7.036805 2.832218 2.196404 3.728607 2.777890 1.105824 4.752122 4.202958 5.888809 5.462735 6.215280 3.096833 3.066833 3.067829 2.606677 3.813973 1.787639 1.792821 0.000000 2.720469 2.664012 4.136064 2.190451 4.869884 4.894574 1.099882 3.452685 2.181282 3.911104 3.457400 4.624108 2.372687 5.937286 4.805826 4.837617 4.778665 5.959449 4.912644 0.000000 5.323213 2.743505 2.702286 2.196607 4.171241 3.006759 3.454262 1.093448 3.913713 2.170477 3.447774 2.183510 3.751704 4.625926 4.878470 4.495758 2.463599 3.518922 3.937698 4.369526 0.000000 4.566275 4.635925 5.073540 3.444411 6.535447 5.290703 3.907384 2.166067 3.414454 1.096143 2.165717 4.601215 5.495928 7.082549 7.161994 6.721433 4.477738 5.853427 6.074834 5.007243 2.480882 0.000000 2.605223 5.358423 6.352492 3.961825 7.692108 6.735984 3.446183 3.467286 2.173586 2.198488 1.092727 6.174413 5.879659 8.493738 8.086090 7.741281 5.980456 7.565514 7.240111 4.347272 4.360343 2.528693 0.000000 0.989311 4.863308 6.308454 3.939572 7.177559 6.941277 2.519675 4.694993 1.988174 4.404164 3.244030 6.625525 4.714075 8.228285 7.152073 7.088265 6.573556 8.006247 7.000227 2.347108 5.777399 5.365894 3.576612 0.000000 2.5024945 0.5507951 0.4828042 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= 134 134 134 134 134 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4050 LenP2D= 14104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.49D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.822877927664 -479.912346629311 -0.089468701647 -480.076055162897 -0.163708533587 -480.079021266562 -0.002966103664 -480.085078806357 -0.006057539796 -480.085371973200 -0.000293166843 -480.085378154169 -0.000006180969 -480.085382285976 -0.000004131807 -480.085475381086 -0.000093095111 -480.085475585724 -0.000000204637 -480.085475584023 0.000000001701 -480.085475653290 -0.000000069267 -480.085475656206 -0.000000002916 -480.085475656301 -0.000000000095 -480.085475656316 -0.000000000015 -480.085475656325 -0.000000000008 -480.085475656 16 4.783083425293e+02 -2.311258074910e+03 7.563032194794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31372838e+00 -7.24890352e-01 9.00201853e-02 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032446300 -0.004727985 0.001906781 -0.010250284 -0.007823600 -0.007371573 0.007658840 -0.004004205 0.004639020 0.003903427 0.001303595 0.000889582 0.004261478 -0.004435414 -0.003265429 0.008682848 0.009423073 0.006432780 0.007227171 -0.007064923 0.001407538 0.006416921 0.017621493 -0.003920293 0.021663211 0.010952544 -0.002285507 -0.000259185 -0.004552554 -0.000243240 -0.021131079 0.013512110 -0.001226352 -0.006394432 0.005312853 -0.004471173 0.002829328 -0.004446263 -0.000017965 0.004873029 0.002718721 0.000061375 0.002061188 -0.004474034 0.006172110 -0.001364995 -0.002385865 -0.005877605 -0.006175765 0.003035733 0.000274613 0.006620317 0.004819672 0.000319234 0.001075761 -0.005316443 0.003288146 0.001322843 -0.008469676 0.001057274 0.007139416 -0.000035907 0.000103627 -0.000874847 0.005673203 -0.000824484 -0.006163310 -0.000892153 0.000490538 -0.000675582 -0.015743975 0.002461001 0.032446300 0.007677915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.094103296848 -480.094119220659 -0.000015923811 -480.094119094354 0.000000126305 -480.094119363759 -0.000000269406 -480.094119378741 -0.000000014982 -480.094119381956 -0.000000003216 -480.094119382132 -0.000000000175 -480.094119382147 -0.000000000015 -480.094119382137 0.000000000010 -480.094119382 9 4.776183070832e+02 -2.291191545745e+03 7.467220939408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -18.781403 -14.005305 -9.956314 -9.943820 -9.943524 -9.896034 -9.895878 -9.893434 -9.885211 -9.884936 -9.881266 -0.957698 -0.851655 -0.756298 -0.707673 -0.661190 -0.647208 -0.624146 -0.562415 -0.552302 -0.522632 -0.484103 -0.454766 -0.430862 -0.426239 -0.400151 -0.386935 -0.372153 -0.368252 -0.348582 -0.343997 -0.338433 -0.325985 -0.316129 -0.306472 -0.301150 -0.292145 -0.288573 -0.241836 -0.190284 -0.159179 -0.020305 -0.003089 0.039351 0.064390 0.085861 0.090990 0.107521 0.109094 0.125864 0.131744 0.143268 0.148628 0.158146 0.163660 0.172006 0.177335 0.186689 0.191827 0.202471 0.213321 0.232759 0.234580 0.252086 0.261408 0.271516 0.285039 0.290575 0.303144 0.320401 0.325751 0.331651 0.340101 0.343557 0.368834 0.375217 0.379600 0.388007 0.400385 0.406352 0.415234 0.429373 0.431467 0.440006 0.441035 0.465451 0.476972 0.510788 0.511066 0.544110 0.580383 0.625072 0.637324 0.645455 0.660034 0.688932 0.707360 0.719320 0.743182 0.794147 0.833039 0.871154 0.901648 0.921295 0.933117 0.957960 0.974072 1.001638 1.008011 1.039250 1.048730 1.058413 1.073729 1.096682 1.114729 1.126738 1.157500 1.187016 1.247868 1.257592 1.285821 1.323674 1.465867 1.547460 1.724094 22.282681 22.508040 22.549311 22.575853 22.630880 22.631436 22.661051 22.693408 22.784483 31.553430 41.528670 29.117082 22.046135 15.957663 15.961083 15.957667 15.956501 15.956211 15.954112 15.956658 15.955206 15.955022 2.580655 1.805761 1.554823 1.509625 1.692303 1.660933 1.364467 1.475566 1.542697 1.586000 1.361488 1.511494 1.314773 1.231545 1.097673 1.431858 1.211359 1.146591 1.064182 1.220059 1.265074 1.558977 1.314763 1.263005 1.415645 1.973740 1.419879 1.309909 1.625501 1.525468 1.454419 1.664455 1.429047 1.228664 1.081888 1.346221 1.357309 1.292013 1.523303 1.540871 1.018756 1.087007 1.231121 1.214809 1.386039 1.274351 1.249699 1.663097 1.313263 1.197521 1.640718 1.313906 1.286355 1.249600 1.479274 1.441239 1.280298 1.418764 1.246808 1.525612 1.539163 1.727396 1.414310 1.827154 1.718694 1.617731 1.699176 2.147465 1.810028 2.088702 1.985731 2.334535 2.104220 1.915917 1.810836 2.119141 2.060042 1.893476 2.186317 2.513508 3.021606 2.269742 1.911724 2.175665 2.505020 2.636107 2.550521 2.524979 2.541778 2.928166 3.063559 2.886719 2.847102 2.913579 3.075713 2.924212 2.823148 2.722889 2.766694 2.643183 2.872587 2.773311 2.691286 2.650842 2.619070 2.673915 2.556937 2.657257 2.676333 2.646726 2.736339 2.895321 3.900715 5.089334 57.410647 57.414482 57.405365 57.407079 57.398040 57.373722 57.393675 57.397434 57.381776 80.070765 105.845615 4.776183070832D+02 PT702.800S 2017-06-17T01:02:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.416789 -0.427532 -0.042084 0.556199 -0.739678 -0.691350 -0.658462 -0.422544 0.353431 -0.203457 -0.409848 0.220729 0.282646 0.225015 0.204974 0.236199 0.252320 0.207060 0.209463 0.205193 0.236094 0.226532 0.246966 0.348923 0.00000 -9.89603 -9.89588 -9.89343 -9.88521 -9.88494 -9.88127 -0.95770 -0.85165 -0.75630 -0.70767 -0.66119 -0.64721 -0.62415 -0.56242 -0.55230 -0.52263 -0.48410 -0.45477 -0.43086 -0.42624 -0.40015 -0.38693 -0.37215 -0.36825 -0.34858 -0.34400 -0.33843 -0.32599 -0.31613 -0.30647 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-1.00757 1.24787 -0.32042 0.16895 -0.71079 -0.03792 0.22197 -0.50475 0.16915 -0.54200 0.02087 0.80322 0.20293 0.12244 0.17826 -0.03577 0.13902 0.27943 -0.18590 0.06125 -0.02502 0.29905 0.16701 -0.04768 0.33115 -0.00773 -0.00393 0.06165 -0.00220 0.00886 0.00180 -0.04814 0.04042 0.01236 -0.01544 -0.00872 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85943 0.94888 0.90025 1.13267 1.00906 1.30973 0.40135 0.22275 0.52817 1.15907 0.83123 0.81003 0.74889 0.93942 0.96544 1.21910 0.09841 0.17692 0.49277 1.17438 0.81424 0.73410 0.53567 0.79524 0.87719 0.90659 0.02109 0.07889 0.09859 1.17443 0.81412 0.77103 0.28377 0.84923 0.92801 0.78386 -0.11934 -0.20260 0.17232 1.17425 0.81430 0.72397 0.70632 0.89466 0.89437 0.91952 0.18393 0.19594 0.21672 1.17427 0.81432 0.72633 0.68446 0.92063 0.90905 0.87400 0.22675 0.20310 0.14311 1.17422 0.81419 0.73221 0.55316 0.89409 0.90136 0.87005 0.15832 0.20578 0.31279 1.17428 0.81421 0.74191 0.52248 0.92406 0.88897 0.83357 0.11697 0.11975 0.28747 1.17450 0.81403 0.77871 0.30495 0.82634 0.88956 0.80108 -0.03956 -0.08164 0.18969 1.17443 0.81412 0.75556 0.52346 0.91420 0.93321 0.75077 -0.06139 0.13036 0.24601 1.17430 0.81421 0.74436 0.53548 0.93643 0.88381 0.82305 0.15434 0.07479 0.26228 0.51750 0.27227 0.50056 0.21793 0.50973 0.26710 0.50959 0.28791 0.50965 0.25528 0.51069 0.24377 0.51010 0.28207 0.50962 0.28454 0.51355 0.28238 0.51764 0.25252 0.51690 0.26520 0.51156 0.24067 0.48673 0.16661 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 N C C C C C C C C C H H H H H H H H H H H H H -0.444614 -0.441282 -0.035975 0.545173 -0.723986 -0.676023 -0.616174 -0.423664 0.342345 -0.180721 -0.403052 0.210228 0.281519 0.223178 0.202500 0.235068 0.245545 0.207830 0.205844 0.204075 0.229836 0.217904 0.247778 0.346667 0.00000 1.36292635e+00 -7.14681134e-01 1.15276046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4642 -1.8165 0.2930 3.9226 -68.0340 -55.4428 -71.2071 1.1739 -0.6321 -2.8644 -3.1393 9.4518 -6.3125 1.1739 -0.6321 -2.8644 21.1749 -18.7381 -0.8608 -25.6245 0.3897 -2.7414 -4.2730 -3.0921 1.9007 2.2537 -2509.1386 -446.4541 -191.8519 -5.9518 -11.0240 45.7179 -22.8639 -11.9539 0.0898 -423.9094 -449.8218 -124.1364 -18.2083 -8.0154 3.5067 0 -480.0941194 3.4E-9 4.856E-5 -2.3340249,7.0271864,-4.6931615,0.8727708,-0.4699877,-2.1295809 C01 [X(C9H13N1O1)] 1.3629263 -0.7146811 0.115276 @ 0.000107161 0.000117208 -0.000019822 0.000014571 -0.000048686 -0.000168639 0.000035372 0.000019860 0.000061358 -0.000104170 -0.000019170 0.000077457 0.000032341 -0.000037761 -0.000022819 0.000017452 -0.000003385 0.000011515 0.000103339 0.000041312 -0.000012667 -0.000017801 0.000115824 -0.000023609 -0.000125693 -0.000129065 0.000013115 0.000062400 -0.000090886 0.000003493 -0.000045758 0.000033430 -0.000006881 -0.000030480 0.000028935 0.000001435 0.000000233 -0.000011015 0.000063936 -0.000005262 0.000011572 0.000003688 -0.000005838 -0.000000852 0.000021996 -0.000018936 0.000000296 0.000001965 -0.000011202 0.000009126 0.000003211 0.000008293 -0.000022200 -0.000010366 -0.000016249 -0.000019263 0.000015124 -0.000024683 -0.000015410 -0.000001875 0.000019344 -0.000020016 0.000007038 -0.000010474 0.000026560 -0.000001020 0.000013091 0.000021300 -0.000004136 0.000002948 -0.000007716 -0.000013498 138.1024 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s1s7;s8;s9s10;s3;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000090115 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s1s7;s8;s9s10;s3;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21921.inp" -scrdir="/scratch/" chk=000090115-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 000090115 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000166 0.000048 0.013105 0.004915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.282347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.7570346449 136 316 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 138.1024 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s1s7;s8;s9s10;s3;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902702 0.000000 6.275167 1.473676 0.000000 3.765864 1.397426 2.550281 0.000000 7.305476 2.454469 1.542712 3.782272 0.000000 6.852682 2.512369 1.551715 3.282605 2.555530 0.000000 2.466157 2.436689 3.829904 1.428374 4.852562 4.526902 0.000000 4.230417 2.475113 3.014413 1.427575 4.459329 3.471337 2.454259 0.000000 1.410733 3.727719 5.009770 2.461588 6.157428 5.582299 1.409988 2.820509 0.000000 3.688749 3.750463 4.425269 2.456916 5.855875 4.779286 2.811251 1.411937 2.419631 0.000000 2.403586 4.266159 5.276787 2.869301 6.605728 5.712982 2.464310 2.467801 1.414564 1.409584 0.000000 6.461114 2.096871 1.109156 2.745246 2.159679 2.175165 4.123796 2.757525 5.122472 4.117059 5.146358 0.000000 4.958580 1.020389 2.135989 2.077104 2.551320 3.087435 2.589718 3.374451 3.993733 4.533247 4.809009 2.942730 0.000000 8.306794 3.418594 2.188676 4.670037 1.103823 2.777026 5.845960 5.124839 7.102858 6.530022 7.420987 2.518670 3.624807 0.000000 7.403414 2.731100 2.195263 4.125704 1.108000 2.836610 4.994401 5.021887 6.371162 6.392069 6.994000 3.091474 2.450859 1.783369 0.000000 7.251090 2.716212 2.196922 3.945910 1.104540 3.521301 4.884157 4.684193 6.169105 6.012319 6.674257 2.492762 2.716509 1.791439 1.795574 0.000000 6.361614 2.740631 2.201883 3.021123 3.516944 1.103942 4.228230 2.902549 5.070027 4.048337 5.021783 2.560107 3.459154 3.813457 3.822850 4.371152 0.000000 7.878754 3.464000 2.202952 4.243026 2.847914 1.106089 5.556983 4.219972 6.569418 5.502273 6.571886 2.489965 4.052999 2.620663 3.257844 3.838655 1.792057 0.000000 7.036805 2.832218 2.196404 3.728607 2.777890 1.105824 4.752121 4.202958 5.888809 5.462735 6.215279 3.096832 3.066832 3.067828 2.606676 3.813973 1.787639 1.792821 0.000000 2.720469 2.664011 4.136063 2.190451 4.869884 4.894574 1.099882 3.452685 2.181283 3.911104 3.457400 4.624108 2.372686 5.937285 4.805825 4.837616 4.778665 5.959449 4.912643 0.000000 5.323213 2.743505 2.702287 2.196607 4.171241 3.006759 3.454262 1.093448 3.913713 2.170477 3.447774 2.183510 3.751704 4.625925 4.878470 4.495758 2.463600 3.518922 3.937699 4.369526 0.000000 4.566275 4.635925 5.073540 3.444411 6.535447 5.290703 3.907384 2.166067 3.414454 1.096143 2.165717 4.601215 5.495927 7.082548 7.161994 6.721433 4.477737 5.853426 6.074833 5.007243 2.480882 0.000000 2.605223 5.358423 6.352493 3.961826 7.692109 6.735984 3.446183 3.467287 2.173585 2.198488 1.092727 6.174414 5.879658 8.493738 8.086090 7.741281 5.980457 7.565515 7.240111 4.347273 4.360343 2.528694 0.000000 0.989311 4.863308 6.308454 3.939572 7.177559 6.941277 2.519675 4.694993 1.988174 4.404164 3.244031 6.625524 4.714075 8.228285 7.152073 7.088265 6.573556 8.006247 7.000227 2.347108 5.777399 5.365894 3.576612 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s1s7;s8;s9s10;s3;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5024945 0.5507951 0.4828043 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4050 LenP2D= 14104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.49D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.848875776787 -479.927918694089 -0.079042917302 -480.080769607768 -0.152850913679 -480.086717740565 -0.005948132797 -480.093538991288 -0.006821250724 -480.094042745638 -0.000503754349 -480.094057302771 -0.000014557133 -480.094063004804 -0.000005702032 -480.094124339747 -0.000061334943 -480.094124477104 -0.000000137357 -480.094124500185 -0.000000023081 -480.094124570152 -0.000000069967 -480.094124573584 -0.000000003432 -480.094124573764 -0.000000000180 -480.094124573775 -0.000000000012 -480.094124573774 0.000000000001 -480.094124574 16 4.776182857554e+02 -2.291191530798e+03 7.467220858241e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 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= 5.19D-15 1.33D-09 XBig12= 3.03D+02 9.60D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 8.85D+01 1.87D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 3.40D-01 6.80D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 1.56D-04 1.35D-03. 38 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 1.05D-08 1.70D-05. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 1.37D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 6.17D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.919 -2.354 111.198 -1.624 -5.780 63.692 274.037 -4.632 216.045 -6.564 -19.939 96.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.700S 2017-06-17T01:06:16.000+02:00 -18.78140 -14.00531 -9.95631 -9.94382 -9.94352 -9.89603 -9.89588 -9.89343 -9.88521 -9.88494 -9.88127 -0.95770 -0.85165 -0.75630 -0.70767 -0.66119 -0.64721 -0.62415 -0.56242 -0.55230 -0.52263 -0.48410 -0.45477 -0.43086 -0.42624 -0.40015 -0.38693 -0.37215 -0.36825 -0.34858 -0.34400 -0.33843 -0.32599 -0.31613 -0.30647 -0.30115 -0.29215 -0.28857 -0.24184 -0.19028 -0.15918 -0.02031 -0.00309 0.03935 0.06439 0.08586 0.09099 0.10752 0.10909 0.12586 0.13174 0.14327 0.14863 0.15815 0.16366 0.17201 0.17734 0.18669 0.19183 0.20247 0.21332 0.23276 0.23458 0.25209 0.26141 0.27151 0.28504 0.29057 0.30314 0.32040 0.32575 0.33165 0.34010 0.34356 0.36883 0.37521 0.37960 0.38801 0.40038 0.40635 0.41523 0.42937 0.43146 0.44000 0.44103 0.46545 0.47697 0.51079 0.51106 0.54411 0.58038 0.62507 0.63732 0.64545 0.66004 0.68893 0.70736 0.71932 0.74318 0.79415 0.83304 0.87115 0.90165 0.92129 0.93312 0.95796 0.97407 1.00164 1.00801 1.03925 1.04873 1.05842 1.07373 1.09668 1.11473 1.12674 1.15750 1.18702 1.24787 1.25759 1.28582 1.32367 1.46587 1.54746 1.72409 22.28268 22.50804 22.54931 22.57585 22.63088 22.63144 22.66105 22.69341 22.78448 31.55343 41.52867 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 N C C C C C C C C C H H H H H H H H H H H H H -0.444614 -0.441280 -0.035976 0.545171 -0.723983 -0.676021 -0.616179 -0.423671 0.342350 -0.180726 -0.403049 0.210229 0.281518 0.223179 0.202500 0.235066 0.245544 0.207830 0.205843 0.204076 0.229842 0.217906 0.247779 0.346666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.097948 -0.159762 0.174253 0.545171 -0.063237 -0.016804 -0.412103 -0.193829 0.342350 0.037180 -0.155270 0.00000 1.35649682e+00 -7.27288859e-01 1.11922836e-01 1.55918747e+02 -2.35350406e+00 1.11197557e+02 -1.62364826e+00 -5.78023806e+00 6.36916549e+01 -6.0969 0.0007 0.0007 0.0010 3.6452 11.3384 53.8529 78.5134 135.7100 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 53.6802 78.3982 135.7045 205.7107 215.2912 226.2596 249.6358 272.6824 328.4466 339.4911 359.0769 395.7203 428.5614 447.0534 482.1741 512.9360 606.3133 616.8919 677.0542 752.2993 758.8032 810.9473 828.3543 842.8590 910.2522 920.8063 945.7588 954.3868 972.5993 1005.7304 1079.5973 1133.3321 1138.7414 1158.2901 1173.0010 1185.3621 1209.1704 1299.4295 1317.7493 1332.5292 1345.9965 1377.2888 1380.9585 1395.9690 1429.3441 1465.6688 1467.6416 1477.1458 1486.7225 1503.0649 1510.6855 1605.4738 1626.4665 2973.2449 2976.2028 2979.2553 3068.0934 3077.1222 3085.9351 3092.4934 3093.9152 3131.2804 3163.0926 3182.0860 3553.1713 3579.8718 4.0134 2.8708 3.2780 4.2689 1.0464 3.3714 1.1192 3.4294 1.8674 1.1478 1.4702 2.9695 2.8058 2.8984 2.7063 7.5116 4.4151 5.3185 1.8109 5.4569 1.3058 2.2064 2.5317 1.4814 2.4140 1.2674 1.4557 1.3098 5.2247 1.9765 1.6066 2.1458 1.5260 1.9282 1.1509 1.7117 1.8345 1.5191 1.3804 1.3681 1.9997 1.2144 3.2380 1.2315 2.7400 1.0606 1.0481 1.1068 1.0525 1.9052 2.7772 5.5007 6.6199 1.0624 1.0488 1.0451 1.0982 1.0991 1.1000 1.0907 1.0997 1.0872 1.0929 1.0965 1.0764 1.0659 0.0068 0.0104 0.0356 0.1064 0.0286 0.1017 0.0411 0.1502 0.1187 0.0779 0.1117 0.2740 0.3036 0.3413 0.3707 1.1644 0.9563 1.1925 0.4891 1.8196 0.4430 0.8549 1.0235 0.6201 1.1785 0.6331 0.7672 0.7029 2.9119 1.1779 1.1033 1.6239 1.1659 1.5242 0.9330 1.4170 1.5803 1.5113 1.4123 1.4313 2.1345 1.3572 3.6382 1.4140 3.2982 1.3424 1.3301 1.4228 1.3706 2.5360 3.7342 8.3536 10.3179 5.5336 5.4734 5.4652 6.0907 6.1315 6.1718 6.1455 6.2023 6.2809 6.4425 6.5417 8.0071 8.0481 0.7918 1.0656 0.4523 0.1557 0.1936 0.3206 0.1215 0.0131 34.3098 128.8752 70.4764 13.2806 12.3095 17.1175 14.3842 3.3407 0.6987 3.3325 32.5986 2.6364 19.5917 85.4207 6.7992 1.1416 9.4506 8.6106 4.3270 1.0641 2.7124 0.6427 27.8636 12.8499 253.8980 4.1880 6.1732 57.6110 73.4654 8.3309 12.9980 12.0111 17.3147 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