Gaussian 09 GINC-KIMIK2028 CBGUSER 000071606 EM64L-G09RevD.01 8-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 116.0737 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8915.inp" -scrdir="/scratch/" chk=000071606.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 000071606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 21 9 4 5 8 10 6 11 12 7 13 14 7 15 16 17 18 9 19 20 1.3578 0.981 1.2219 1.5255 1.5253 1.5188 1.0988 1.5256 1.097 1.0944 1.5252 1.0942 1.0971 1.5296 1.0947 1.0961 1.0963 1.0946 1.5074 1.097 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 3 3 3 9 9 19 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 21 5 8 10 8 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 2 8 8 111.8821 102.3089 113.2225 109.0788 113.2212 108.9374 109.767 104.0829 110.9114 112.3874 109.6424 111.9912 107.8215 103.9496 112.9913 110.9353 111.4476 109.6318 107.8628 106.1372 111.279 110.4132 111.8356 109.7877 107.4152 106.0775 110.3486 111.3852 109.728 111.8824 107.4422 112.0003 109.6577 110.5316 108.779 107.8767 107.882 123.7691 110.0405 126.1903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 21 21 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 19 19 20 20 1 1 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 2 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 9 19 20 9 19 20 9 19 20 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 1 2 1 2 1 2 0.0148 -179.9561 39.7848 -78.0455 161.1755 161.9768 44.1466 -76.6324 -75.4891 166.6807 45.9017 -40.2332 -161.2082 77.5211 -162.4262 76.5988 -44.6719 75.1435 -45.8315 -167.1022 -177.9441 -57.0791 61.7344 -62.0626 58.8025 177.6159 59.905 -179.23 -60.4165 -24.2266 -146.1117 94.7017 94.4756 -27.4094 -146.596 -145.8809 92.2341 -26.9525 25.4078 -93.3799 147.3737 147.4124 28.6246 -90.6217 -93.2448 147.9675 28.7211 -0.7308 118.4654 -122.3787 120.7983 -120.0054 -0.8496 -120.0699 -0.8736 118.2822 150.7606 -29.2095 29.3882 -150.5819 -87.3841 92.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2977 LenP2D= 10824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.24D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00383 0.00435 0.00620 0.02112 0.02196 0.02255 0.03647 0.03989 0.04101 0.04207 0.04321 0.04508 0.04990 0.05205 0.05316 0.05580 0.05675 0.05740 0.06277 0.07046 0.07106 0.07281 0.07330 0.08886 0.09517 0.09677 0.11343 0.13094 0.13187 0.15093 0.19637 0.20455 0.22173 0.24035 0.27156 0.27462 0.27649 0.28811 0.29999 0.30805 0.30920 0.33439 0.33842 0.34009 0.34043 0.34067 0.34105 0.34200 0.34269 0.34280 0.34301 0.34651 0.36625 0.45575 0.51320 0.86353 RFO step: Lambda=-2.35091643D-07. 1 2 0.00077252 0.00000050 0.00000058 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D55 D56 D57 D58 D59 D60 D61 D62 2.65894 1.88223 2.36247 2.93123 2.93107 2.90657 2.09528 2.94295 2.09598 2.08930 2.94071 2.08504 2.09673 2.96735 2.08760 2.08908 2.08904 2.08744 2.86682 2.09217 2.09670 1.90233 1.79009 1.97564 1.90574 2.00214 1.88954 1.89621 1.82553 1.90584 1.96797 1.92493 1.96633 1.87317 1.82165 1.96267 1.90376 1.97022 1.92552 1.87952 1.84704 1.94590 1.92627 1.95538 1.92520 1.86515 1.84763 1.92333 1.94790 1.92448 1.95587 1.86561 1.98375 1.94017 1.93412 1.88988 1.86446 1.84459 2.12097 1.93528 2.22680 -0.00874 3.11626 0.68175 -1.37845 2.82416 2.84877 0.78857 -1.29201 -1.31978 2.90321 0.82263 -0.69210 -2.83366 1.36573 -2.84144 1.30019 -0.78360 1.32120 -0.82037 -2.90416 3.02935 -1.11629 0.92955 -1.20757 0.92997 2.97582 0.90934 3.04688 -1.19046 -0.41112 -2.54136 1.67178 1.63602 -0.49423 -2.56427 -2.55458 1.59835 -0.47169 0.43891 -1.64190 2.57130 2.57553 0.49472 -1.57527 -1.60394 2.59843 0.52845 -0.01721 2.06285 -2.14449 2.10696 -2.09617 -0.02033 -2.10080 -0.02075 2.05510 2.95405 -0.20539 0.78902 -2.37042 -1.19046 1.93329 -0.00016 0.00002 0.00026 0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00000 -0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00002 -0.00008 0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00036 0.00003 0.00026 0.00010 0.00002 -0.00001 0.00002 0.00007 0.00002 0.00000 0.00004 -0.00006 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00002 0.00000 -0.00005 -0.00002 -0.00025 -0.00005 0.00016 0.00014 0.00003 -0.00004 -0.00009 0.00008 0.00000 0.00000 0.00004 -0.00006 -0.00015 -0.00005 0.00013 0.00000 0.00012 -0.00003 -0.00007 0.00001 -0.00003 0.00006 0.00005 0.00003 -0.00003 -0.00003 0.00003 -0.00004 0.00004 -0.00003 -0.00005 -0.00012 0.00010 -0.00009 0.00020 0.00002 0.00021 -0.00023 0.00024 0.00038 0.00011 0.00017 0.00013 0.00015 0.00021 0.00017 -0.00002 0.00004 0.00000 -0.00013 -0.00017 -0.00019 0.00011 0.00007 0.00005 -0.00014 -0.00018 -0.00020 0.00193 0.00200 0.00214 0.00183 0.00190 0.00204 0.00214 0.00221 0.00235 -0.00002 0.00007 0.00005 -0.00015 -0.00006 -0.00008 -0.00010 0.00000 -0.00003 0.00013 0.00009 0.00008 -0.00002 -0.00006 -0.00007 0.00022 0.00018 0.00017 -0.00006 -0.00006 -0.00002 -0.00018 -0.00017 -0.00013 -0.00009 -0.00009 -0.00005 -0.00064 -0.00048 -0.00063 -0.00047 -0.00087 -0.00071 -0.00009 0.00003 0.00018 0.00010 -0.00006 0.00015 -0.00001 -0.00015 -0.00003 0.00002 -0.00023 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00033 0.00001 -0.00002 -0.00030 0.00005 -0.00020 -0.00023 0.00023 0.00009 0.00004 0.00000 -0.00013 0.00014 -0.00017 0.00009 0.00006 -0.00002 0.00015 -0.00010 0.00013 -0.00010 -0.00007 0.00003 0.00001 -0.00010 0.00005 -0.00002 0.00003 0.00004 -0.00017 0.00008 -0.00003 0.00010 -0.00002 0.00027 -0.00022 -0.00034 0.00012 0.00023 -0.00006 -0.00037 0.00031 0.00005 0.00023 -0.00004 -0.00022 0.00003 -0.00003 -0.00002 0.00024 0.00017 -0.00026 0.00000 -0.00007 0.00002 -0.00021 -0.00016 0.00010 -0.00013 -0.00008 -0.00017 -0.00041 -0.00035 -0.00078 -0.00059 -0.00102 -0.00069 -0.00050 -0.00094 -0.00039 -0.00020 -0.00063 0.00034 0.00026 0.00029 0.00011 0.00002 0.00005 0.00012 0.00004 0.00007 0.00019 0.00029 0.00039 0.00044 0.00054 0.00064 0.00037 0.00047 0.00056 -0.00031 -0.00051 -0.00049 -0.00025 -0.00045 -0.00043 -0.00020 -0.00040 -0.00038 0.00120 0.00089 0.00120 0.00090 0.00111 0.00080 -0.00045 0.00006 0.00043 0.00020 -0.00004 0.00014 0.00001 -0.00008 -0.00001 0.00002 -0.00019 -0.00006 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00028 0.00003 -0.00002 -0.00035 0.00003 -0.00045 -0.00028 0.00040 0.00023 0.00007 -0.00003 -0.00022 0.00022 -0.00017 0.00009 0.00010 -0.00007 0.00001 -0.00015 0.00026 -0.00011 0.00005 0.00001 -0.00006 -0.00009 0.00002 0.00005 0.00007 0.00007 -0.00020 0.00005 0.00000 0.00006 0.00001 0.00024 -0.00027 -0.00046 0.00022 0.00015 0.00014 -0.00034 0.00052 -0.00018 0.00047 0.00034 -0.00012 0.00021 0.00009 0.00013 0.00045 0.00034 -0.00029 0.00004 -0.00007 -0.00011 -0.00038 -0.00034 0.00021 -0.00006 -0.00003 -0.00031 -0.00058 -0.00055 0.00115 0.00141 0.00112 0.00114 0.00140 0.00111 0.00175 0.00201 0.00172 0.00032 0.00033 0.00033 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00032 0.00038 0.00046 0.00042 0.00049 0.00057 0.00058 0.00065 0.00073 -0.00037 -0.00057 -0.00051 -0.00043 -0.00062 -0.00057 -0.00029 -0.00049 -0.00043 0.00056 0.00041 0.00057 0.00043 0.00024 0.00009 2.65849 1.88229 2.36290 2.93143 2.93103 2.90671 2.09529 2.94287 2.09597 2.08932 2.94052 2.08498 2.09672 2.96737 2.08761 2.08906 2.08905 2.08746 2.86655 2.09220 2.09668 1.90197 1.79012 1.97518 1.90547 2.00253 1.88978 1.89627 1.82550 1.90562 1.96819 1.92476 1.96642 1.87327 1.82157 1.96268 1.90361 1.97048 1.92541 1.87957 1.84704 1.94585 1.92618 1.95540 1.92525 1.86522 1.84770 1.92313 1.94794 1.92448 1.95593 1.86563 1.98399 1.93990 1.93366 1.89010 1.86461 1.84472 2.12062 1.93580 2.22662 -0.00827 3.11660 0.68163 -1.37825 2.82425 2.84890 0.78902 -1.29167 -1.32006 2.90325 0.82256 -0.69221 -2.83404 1.36539 -2.84123 1.30012 -0.78363 1.32088 -0.82095 -2.90471 3.03050 -1.11488 0.93067 -1.20643 0.93137 2.97692 0.91110 3.04890 -1.18873 -0.41079 -2.54103 1.67211 1.63598 -0.49426 -2.56430 -2.55456 1.59839 -0.47165 0.43923 -1.64152 2.57176 2.57595 0.49521 -1.57470 -1.60336 2.59908 0.52917 -0.01758 2.06228 -2.14500 2.10653 -2.09680 -0.02089 -2.10109 -0.02123 2.05467 2.95461 -0.20497 0.78959 -2.36999 -1.19022 1.93338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000034 0.004189 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.532717e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 21 9 4 5 8 10 6 11 12 7 13 14 7 15 16 17 18 9 19 20 1.407 0.996 1.2502 1.5511 1.5511 1.5381 1.1088 1.5573 1.1091 1.1056 1.5562 1.1034 1.1095 1.5703 1.1047 1.1055 1.1055 1.1046 1.5171 1.1071 1.1095 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 8 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 3 3 3 9 9 19 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 21 5 8 10 8 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 2 8 8 108.9954 102.5647 113.1956 109.191 114.714 108.2629 108.6446 104.5954 109.1967 112.7562 110.2904 112.6625 107.325 104.3728 112.4526 109.0776 112.8855 110.3239 107.6885 105.8274 111.4921 110.367 112.035 110.3059 106.865 105.8613 110.1986 111.6064 110.2645 112.063 106.8918 113.6605 111.1637 110.8167 108.2824 106.8255 105.687 121.5224 110.8837 127.586 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D54 D55 D56 D57 D58 D59 D60 D61 21 21 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 19 19 20 1 1 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 2 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 9 19 20 9 19 20 9 19 20 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 1 2 1 2 1 -0.5007 178.5486 39.0615 -78.9795 161.8122 163.2227 45.1817 -74.0266 -75.6176 166.3414 47.1331 -39.6544 -162.3569 78.2508 -162.8023 74.4951 -44.8972 75.6989 -47.0036 -166.3959 173.5691 -63.9588 53.2593 -69.1885 53.2836 170.5017 52.1015 174.5736 -68.2083 -23.5552 -145.6094 95.7857 93.7371 -28.3171 -146.922 -146.3668 91.579 -27.0259 25.1477 -94.074 147.3246 147.567 28.3454 -90.256 -91.8992 148.8791 30.2777 -0.9858 118.1924 -122.8703 120.72 -120.1019 -1.1646 -120.3669 -1.1887 117.7486 169.2548 -11.7679 45.2075 -135.8151 -68.2082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:6,7,4,5,8,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276133 0.000000 3.633805 2.891203 0.000000 4.835626 4.393193 1.525505 0.000000 4.011259 3.257435 1.525307 2.376093 0.000000 5.924908 5.154924 2.405670 1.525611 2.440928 0.000000 5.514363 4.575609 2.403013 2.442206 1.525209 1.529607 0.000000 2.349121 2.437258 1.518795 2.541859 2.541675 3.780713 3.779895 0.000000 1.357754 1.221875 2.508820 3.878650 3.048123 4.884622 4.487390 1.507372 0.000000 4.062932 2.717374 1.098804 2.151824 2.149832 2.754456 2.746454 2.154741 2.756932 0.000000 4.816089 4.874958 2.173756 1.097011 2.768729 2.157796 2.973792 2.697300 4.124681 3.062795 0.000000 5.307109 4.808297 2.190111 1.094396 3.352757 2.185319 3.351080 2.962539 4.327672 2.436530 1.770877 0.000000 3.903911 2.778082 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0.18589 0.01388 0.05184 0.01725 -0.00454 0.04150 0.01931 0.02826 0.00392 -0.01794 -0.04077 -0.06308 0.00963 -0.01857 0.00959 -0.01624 0.07836 0.01014 0.01452 -0.01271 -0.00805 -0.03612 -0.00816 0.00692 0.01160 0.02057 -0.02157 0.07103 -0.05374 0.00224 0.00966 0.01124 0.06739 -0.08478 -0.04423 0.05807 -0.03694 -0.10974 -0.15209 0.05405 -0.02374 -0.19205 -0.16518 -0.19327 0.15030 0.27799 -0.12931 -0.53816 -0.00278 0.35551 0.20619 0.04335 -0.52317 0.20137 -0.56105 0.50150 -0.48784 0.13320 -0.11981 0.18006 -0.12372 0.08094 -0.15102 0.02424 0.06053 0.04850 0.06579 0.50596 0.41175 -0.01363 -0.00449 -0.00198 0.00110 0.00065 -0.00109 0.00065 -0.02668 0.01105 0.00040 -0.00008 -0.00079 0.00148 0.00013 0.00017 0.00022 0.00000 0.00021 0.00790 0.00838 -0.00909 -0.02687 0.00795 -0.04911 -0.08743 -0.00824 -0.03366 0.03407 0.02267 0.02499 -0.00820 0.04446 -0.00213 0.01197 0.09146 0.02310 0.05007 0.02342 0.03528 -0.02518 0.00928 0.02109 0.00364 -0.03817 0.00751 1.34537 -0.00582 0.49440 0.15534 -0.07077 0.37500 0.29728 0.17638 0.13521 0.06787 -0.40343 -0.48922 0.32650 -0.12839 -0.07947 -0.33883 0.31757 0.01404 0.17982 0.06675 -0.14182 -0.33628 -0.05699 0.06699 -0.13246 0.31658 0.19552 0.68702 0.00056 0.01127 0.29345 -0.19481 -0.14138 -0.26498 -0.19593 0.12945 -0.25324 -0.26852 0.06630 0.12505 -0.09583 0.10078 0.00144 0.08232 0.15754 -0.75614 0.45970 1.54035 0.15926 -1.10866 -0.72678 -0.25171 0.47582 -0.07157 -0.21620 -0.19652 0.13372 0.36143 -0.10801 0.08394 -0.18201 -0.01613 0.10616 0.38143 0.31102 0.42841 -0.08806 -0.27867 -0.36307 0.01101 0.04131 0.04008 0.00020 -0.05180 0.02733 0.00684 -0.00357 0.00072 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85941 0.95403 0.86529 1.05012 1.21795 1.20712 0.24396 0.43510 0.43075 1.13248 0.85921 0.97433 0.83781 1.26174 1.06494 1.07485 0.43424 0.26947 0.31385 1.17429 0.81414 0.72748 0.52699 0.85769 0.86713 0.91606 0.00081 -0.01538 0.13143 1.17426 0.81417 0.72533 0.61988 0.85950 0.89866 0.92215 0.07300 0.15035 0.26039 1.17425 0.81419 0.72501 0.62062 0.87925 0.90419 0.90093 0.10775 0.18412 0.17773 1.17426 0.81423 0.72605 0.58926 0.89784 0.85799 0.92323 0.13954 0.08207 0.23391 1.17425 0.81423 0.72550 0.59765 0.86830 0.88897 0.92246 0.09136 0.13357 0.23225 1.17420 0.81412 0.72917 0.63863 0.87043 0.89878 0.94256 0.08334 0.16867 0.23147 1.17461 0.81392 0.81119 0.20587 0.84830 0.84050 0.76865 0.11042 0.13631 0.12072 0.51867 0.23310 0.51919 0.27993 0.52051 0.24946 0.51886 0.22817 0.51909 0.28471 0.52049 0.26796 0.52071 0.25285 0.52033 0.25512 0.52044 0.26688 0.51143 0.24697 0.51209 0.23282 0.47962 0.14651 0.1091 -0.9835 -0.9840 1.3955 -49.7384 -56.4501 -56.1807 -0.0446 2.7350 -3.3722 4.3846 -2.3270 -2.0576 -0.0446 2.7350 -3.3722 -59.2977 -0.3077 2.4209 -2.8120 8.2694 -8.9021 1.5172 -1.4382 0.5777 10.0295 -1221.1835 -320.4175 -164.7269 -44.0568 29.0232 1.5371 1.0115 -3.1223 1.3100 -303.9498 -266.5841 -79.7636 -23.5264 2.4221 0.5367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,7,4,5,8,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319928 0.000000 3.781527 2.936883 0.000000 4.986926 4.460704 1.551141 0.000000 4.394050 3.333511 1.551057 2.420453 0.000000 6.190960 5.251468 2.459433 1.557342 2.494598 0.000000 5.889870 4.669735 2.454731 2.494982 1.556157 1.570253 0.000000 2.408958 2.485561 1.538091 2.578984 2.601219 3.853484 3.860983 0.000000 1.407048 1.250165 2.557348 3.937857 3.215438 5.007008 4.655667 1.517058 0.000000 4.089221 2.726101 1.108772 2.183144 2.170951 2.812641 2.795934 2.164605 2.738249 0.000000 5.000213 4.934549 2.183495 1.109146 2.803577 2.203069 3.031082 2.714226 4.187034 3.086303 0.000000 5.322738 4.866838 2.226015 1.105610 3.410143 2.230364 3.421347 2.987491 4.330980 2.484825 1.784077 0.000000 4.284529 2.834585 2.220445 3.407350 1.103356 3.425779 2.230351 3.011837 3.084446 2.462938 3.863372 4.296595 0.000000 4.333933 3.805324 2.182167 2.795149 1.109543 3.014708 2.202753 2.741007 3.426309 3.076908 2.729177 3.860270 1.786735 0.000000 6.959090 6.227391 3.375313 2.215021 3.265525 1.104709 2.233312 4.617274 5.874879 3.874641 2.400646 2.803239 4.254907 3.491560 0.000000 6.781362 5.612204 3.013921 2.201317 3.247378 1.105494 2.211932 4.461218 5.519474 2.969591 3.062159 2.416403 3.999141 3.969429 1.775137 0.000000 6.351503 4.765658 2.991844 3.231543 2.198100 2.211384 1.105473 4.454158 5.021917 2.926361 3.972135 3.972394 2.419858 3.066685 2.965605 2.336880 0.000000 6.562190 5.482757 3.379770 3.281108 2.215350 2.233601 1.104627 4.640270 5.427826 3.860647 3.531973 4.265057 2.796249 2.409597 2.399727 2.953413 1.775362 0.000000 2.546304 3.237410 2.195687 2.881387 2.828541 4.131044 4.109585 1.107129 2.140320 3.095779 2.577703 3.444824 3.355823 2.512769 4.683317 4.934462 4.894060 4.671148 0.000000 2.700766 3.101529 2.193109 2.794265 3.550239 4.260822 4.608432 1.109528 2.122960 2.569065 2.925773 2.785183 4.025576 3.740903 4.987116 4.725642 5.171768 5.451179 1.766651 0.000000 0.996032 2.388107 4.513815 5.831470 5.002137 6.950430 6.514032 3.275221 1.970836 4.671364 5.922797 6.169379 4.690801 5.001329 7.771243 7.490173 6.862766 7.184038 3.490414 3.582753 0.000000 3.8437560 0.8210748 0.7411849 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2966 LenP2D= 10733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.48D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.572595094529 -423.667070864515 -0.094475769986 -423.753851147161 -0.086780282646 -423.048017001315 0.705834145846 -423.772449366353 -0.724432365038 -423.850097819201 -0.077648452848 -423.852294662920 -0.002196843719 -423.852414542228 -0.000119879307 -423.852428423711 -0.000013881483 -423.852509323583 -0.000080899872 -423.852509139371 0.000000184212 -423.852509472601 -0.000000333230 -423.852509507814 -0.000000035213 -423.852509520318 -0.000000012504 -423.852509520653 -0.000000000334 -423.852509520654 -0.000000000002 -423.852509520664 -0.000000000009 -423.852509521 17 4.224321251522e+02 -1.922240278381e+03 6.098156252164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524324. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29270316e-02 -3.86934651e-01 -3.87146361e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018237165 -0.012577019 -0.022887209 -0.006319422 0.034920925 0.028966634 -0.004774713 -0.002673102 -0.000698582 0.000780324 -0.009022242 0.004043488 -0.003416682 0.010799863 -0.001069355 0.014821397 -0.005610512 0.003653639 0.006880837 0.013589170 -0.002738756 0.000448884 0.001402559 -0.000951091 0.022654725 -0.026033703 -0.008148879 -0.001202786 0.002366458 0.005384438 -0.003443566 -0.003780294 -0.005870461 0.000038067 -0.006740080 0.003861925 -0.005250933 0.004118597 0.000275429 -0.003666901 -0.003604895 -0.006462684 0.005901947 -0.002495268 -0.002250011 0.003969404 -0.001073263 0.004915085 0.000997631 0.005525538 0.002752465 0.003490782 0.004016840 -0.004235525 -0.001525857 -0.003673380 -0.003997944 -0.002271006 -0.007362569 0.003445745 -0.009874966 0.007906377 0.002011649 0.034920925 0.009632352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -423.858560148951 -423.860719132352 -0.002158983401 -423.860728985289 -0.000009852937 -423.860728364124 0.000000621164 -423.860734803975 -0.000006439850 -423.860736185787 -0.000001381812 -423.860670476258 0.000065709529 -423.860670559313 -0.000000083055 -423.860670551789 0.000000007524 -423.860670564867 -0.000000013077 -423.860670565136 -0.000000000269 -423.860670565202 -0.000000000066 -423.860670565203 0.000000000000 -423.860670565 13 4.217543637448e+02 -1.901593104370e+03 5.999299181204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22522253. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.809397 -18.767580 -10.037957 -9.915747 -9.901651 -9.889462 -9.887286 -9.885479 -9.883646 -1.015377 -0.935499 -0.760106 -0.699565 -0.633359 -0.621250 -0.549235 -0.502351 -0.496007 -0.445401 -0.427063 -0.415658 -0.414421 -0.401475 -0.363927 -0.359752 -0.339800 -0.331623 -0.295959 -0.291446 -0.288636 -0.279799 -0.277575 -0.272768 -0.267965 -0.232933 -0.051024 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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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13238 0.85935 0.95499 0.89139 0.99924 1.20770 1.23372 0.21903 0.43938 0.48094 1.13254 0.85916 0.97735 0.85316 1.29548 1.04397 1.03567 0.45247 0.25292 0.33268 1.17435 0.81416 0.72574 0.54822 0.84589 0.85774 0.90751 0.00280 -0.01106 0.13466 1.17433 0.81420 0.72379 0.64207 0.84576 0.88756 0.91539 0.07678 0.15473 0.24207 1.17432 0.81422 0.72426 0.63632 0.86460 0.89610 0.89116 0.11088 0.18712 0.17043 1.17433 0.81426 0.72461 0.61668 0.88491 0.84320 0.91569 0.14121 0.09117 0.21785 1.17433 0.81426 0.72441 0.62184 0.85755 0.87412 0.91289 0.10073 0.13634 0.21428 1.17424 0.81414 0.72727 0.65505 0.86153 0.89657 0.93181 0.08056 0.17318 0.22790 1.17473 0.81393 0.81209 0.24507 0.84377 0.82796 0.73483 0.09719 0.11911 0.15167 0.51438 0.25209 0.51427 0.29250 0.51560 0.26172 0.51424 0.23466 0.51408 0.30092 0.51587 0.27886 0.51633 0.26492 0.51601 0.26441 0.51577 0.27849 0.50604 0.24467 0.50525 0.23629 0.47369 0.15200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.418121 -0.235414 -0.000011 -0.476690 -0.469415 -0.423916 -0.430752 -0.542253 0.179642 0.233528 0.193226 0.222675 0.251104 0.185000 0.205276 0.218749 0.219573 0.205741 0.249288 0.258461 0.374305 0.00000 1.16762997e-01 -4.64455341e-01 -2.58464117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2968 -1.1805 -0.6570 1.3832 -50.0122 -57.6482 -55.6412 0.2937 1.1302 -2.7391 4.4217 -3.2143 -1.2073 0.2937 1.1302 -2.7391 -58.6540 -1.4222 3.7107 1.7944 7.8979 -1.5884 1.0061 -1.5521 1.0141 8.3229 -1292.1682 -337.8927 -146.8645 -56.8604 0.4709 -10.2675 -0.2482 -2.1994 2.4716 -337.2952 -285.5162 -80.6266 -19.3733 2.1083 -3.3374 0 -423.8606706 6.307E-9 7.893E-5 3.2874105,-2.3897897,-0.8976208,0.2183518,0.8402906,-2.0364183 C01 [X(C7H12O2)] 0.116763 -0.4644553 -0.2584641 @ 0.000095522 0.000065070 0.000079462 -0.000031911 0.000226575 0.000142526 -0.000002633 0.000105679 -0.000053195 0.000034924 -0.000049373 0.000042399 0.000059075 0.000041406 0.000049000 -0.000011925 -0.000013868 -0.000006669 -0.000042203 -0.000040374 -0.000034745 -0.000154616 0.000052411 0.000042686 -0.000017840 -0.000386926 -0.000287569 0.000017371 -0.000024899 0.000008913 -0.000002322 0.000018555 0.000000415 0.000000948 -0.000006060 0.000001297 0.000001861 -0.000012657 -0.000017931 0.000009276 -0.000010155 0.000012586 -0.000007833 -0.000010331 0.000000218 -0.000009671 -0.000009000 -0.000004062 -0.000011491 -0.000004919 0.000001426 0.000005869 0.000004513 0.000002764 0.000029022 0.000002156 -0.000003046 0.000035418 0.000013034 0.000013499 0.000003159 0.000039162 0.000010027 116.0737 AuxInfo=1/0/N:6,7,4,5,8,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000071606 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23564.inp" -scrdir="/scratch/" chk=000071606-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 000071606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000377 0.000080 0.124153 0.037762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.856735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.0481609104 114 264 114 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,7,4,5,8,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319928 0.000000 3.781527 2.936883 0.000000 4.986927 4.460704 1.551142 0.000000 4.394051 3.333511 1.551057 2.420453 0.000000 6.190960 5.251469 2.459433 1.557342 2.494598 0.000000 5.889870 4.669736 2.454731 2.494982 1.556157 1.570253 0.000000 2.408958 2.485561 1.538091 2.578984 2.601220 3.853485 3.860984 0.000000 1.407048 1.250165 2.557348 3.937858 3.215438 5.007009 4.655667 1.517058 0.000000 4.089221 2.726101 1.108772 2.183144 2.170951 2.812642 2.795934 2.164606 2.738249 0.000000 5.000213 4.934549 2.183495 1.109145 2.803577 2.203068 3.031082 2.714227 4.187034 3.086303 0.000000 5.322738 4.866837 2.226015 1.105610 3.410143 2.230364 3.421346 2.987491 4.330979 2.484825 1.784077 0.000000 4.284529 2.834586 2.220445 3.407350 1.103356 3.425780 2.230352 3.011838 3.084447 2.462938 3.863373 4.296595 0.000000 4.333933 3.805323 2.182166 2.795149 1.109543 3.014708 2.202753 2.741007 3.426309 3.076907 2.729177 3.860269 1.786734 0.000000 6.959090 6.227391 3.375313 2.215020 3.265524 1.104708 2.233312 4.617274 5.874879 3.874641 2.400646 2.803239 4.254907 3.491561 0.000000 6.781362 5.612204 3.013922 2.201317 3.247378 1.105494 2.211931 4.461219 5.519474 2.969591 3.062159 2.416403 3.999142 3.969429 1.775137 0.000000 6.351503 4.765659 2.991844 3.231542 2.198100 2.211384 1.105472 4.454159 5.021918 2.926361 3.972134 3.972394 2.419858 3.066684 2.965604 2.336880 0.000000 6.562189 5.482757 3.379770 3.281108 2.215350 2.233601 1.104627 4.640270 5.427826 3.860647 3.531973 4.265057 2.796249 2.409597 2.399727 2.953413 1.775361 0.000000 2.546303 3.237409 2.195687 2.881387 2.828541 4.131045 4.109585 1.107128 2.140320 3.095779 2.577704 3.444825 3.355823 2.512769 4.683317 4.934463 4.894060 4.671148 0.000000 2.700766 3.101529 2.193108 2.794265 3.550239 4.260822 4.608432 1.109527 2.122960 2.569065 2.925772 2.785183 4.025577 3.740902 4.987115 4.725642 5.171768 5.451178 1.766651 0.000000 0.996032 2.388107 4.513814 5.831470 5.002137 6.950430 6.514033 3.275220 1.970836 4.671363 5.922797 6.169379 4.690801 5.001328 7.771243 7.490173 6.862767 7.184038 3.490413 3.582753 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:6,7,4,5,8,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.8437568 0.8210747 0.7411848 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= 3081 NPrTT= 15450 LenC2= 2966 LenP2D= 10733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.48D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.596199923158 -423.681854894177 -0.085654971019 -423.742267408161 -0.060412513984 -423.189910981648 0.552356426513 -423.809058532682 -0.619147551034 -423.854760677703 -0.045702145021 -423.860454455813 -0.005693778110 -423.860699488809 -0.000245032996 -423.860713436676 -0.000013947867 -423.860684395572 0.000029041104 -423.860684352721 0.000000042850 -423.860684482530 -0.000000129809 -423.860684500655 -0.000000018125 -423.860684512991 -0.000000012337 -423.860684513555 -0.000000000563 -423.860684513568 -0.000000000013 -423.860684513561 0.000000000007 -423.860684514 17 4.217543134955e+02 -1.901593072108e+03 5.999299131889e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22522445. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22521116. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 8.06D+01 3.53D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 1.93D+01 9.28D-01. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 8.71D-02 7.58D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 2.88D-05 6.15D-04. 29 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 1.79D-09 5.96D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 2.10D-13 6.22D-08. 1 vectors produced by pass 6 Test12= 4.19D-15 1.52D-09 XBig12= 1.35D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.190 0.237 75.652 2.793 -2.915 64.250 125.870 -2.532 132.567 7.060 -18.300 116.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT530.600S Thu Jun 8 12:08:35 2017 -18.80940 -18.76758 -10.03796 -9.91575 -9.90165 -9.88946 -9.88729 -9.88548 -9.88365 -1.01538 -0.93550 -0.76011 -0.69956 -0.63336 -0.62125 -0.54924 -0.50235 -0.49601 -0.44540 -0.42706 -0.41566 -0.41442 -0.40147 -0.36393 -0.35975 -0.33980 -0.33162 -0.29596 -0.29145 -0.28864 -0.27980 -0.27758 -0.27277 -0.26797 -0.23293 -0.05102 0.03818 0.07959 0.08902 0.10578 0.10656 0.12784 0.13223 0.13781 0.14903 0.15492 0.16069 0.17761 0.18403 0.19459 0.20438 0.20927 0.23173 0.25028 0.26010 0.26635 0.27184 0.27919 0.28944 0.30887 0.31375 0.33050 0.34191 0.35334 0.36640 0.38704 0.40503 0.41183 0.43307 0.44450 0.46105 0.46906 0.48067 0.49396 0.49982 0.54520 0.57652 0.60598 0.64770 0.67326 0.70313 0.74464 0.80108 0.80483 0.86292 0.88283 0.92482 0.94259 0.95776 0.99468 1.00911 1.03094 1.03669 1.07011 1.11737 1.12383 1.14180 1.15964 1.17990 1.26687 1.30090 1.43472 1.50477 1.57087 1.70099 22.37670 22.50134 22.59426 22.61651 22.65594 22.67865 22.69567 41.45448 41.53209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.418123 -0.235421 -0.000108 -0.476676 -0.469425 -0.423929 -0.430766 -0.542204 0.179656 0.233558 0.193234 0.222678 0.251114 0.185011 0.205283 0.218756 0.219582 0.205745 0.249280 0.258456 0.374301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.043823 -0.235421 0.233450 -0.060764 -0.033300 0.000110 -0.005439 -0.034469 0.179656 0.00000 -1.04339665e-01 -4.67172395e-01 2.58881193e-01 9.31901691e+01 2.36914483e-01 7.56521122e+01 2.79262950e+00 -2.91479602e+00 6.42496618e+01 -14.2360 -11.6000 -0.0006 -0.0004 0.0007 1.9830 6.7915 30.0035 77.3332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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