Gaussian 09 GINC-KIMIK2035 CBGUSER 000079812 EM64L-G09RevD.01 12-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 152.1058 0 1 AuxInfo=1/0/N:6,3,10,11,7,8,4,12,9,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s5;s5;;s7s9;s8s9;s2s9;s3;s3;s4;s4;s6;s6;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15587.inp" -scrdir="/scratch/" chk=000079812.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 000079812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 4 5 12 4 6 13 14 15 16 7 8 17 18 19 10 20 11 21 10 11 12 22 23 24 1.4269 1.3609 1.2341 1.5211 1.5181 1.0966 1.0966 1.0979 1.0962 1.395 1.395 1.0947 1.0945 1.0947 1.3948 1.086 1.3949 1.0865 1.3948 1.3949 1.4544 1.087 1.0869 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 6 6 13 1 1 1 3 3 15 1 1 7 3 3 3 17 17 18 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 2 2 9 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 13 14 13 14 14 3 15 16 15 16 16 7 8 8 17 18 19 18 19 19 10 20 20 11 21 21 11 12 12 9 22 22 9 23 23 9 24 24 117.0717 111.8389 109.6279 109.5855 109.8059 109.8767 105.9335 108.8586 111.5103 109.0136 107.8598 110.1317 109.4552 120.004 120.0025 119.9934 111.0481 110.2696 110.9953 108.0464 108.3072 108.0655 120.013 122.3332 117.6312 119.9904 120.3155 119.6941 120.0082 120.0015 119.9903 119.9903 119.1662 120.8424 120.0046 118.7212 121.2743 123.0898 120.2481 116.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 6 6 6 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 1 1 8 8 1 1 7 7 5 5 20 20 5 5 21 21 11 11 12 12 10 10 12 12 10 10 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 3 15 16 7 8 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 2 24 2 24 150.8489 31.9696 -88.9926 30.0009 -150.0684 -179.386 -58.245 61.1494 -57.3484 63.7925 -176.8131 58.5161 179.6571 -60.9485 60.4881 -179.7784 -60.055 -61.4473 58.2862 178.0096 -177.581 -57.8475 61.8759 179.935 1.7028 0.0043 -178.2279 -179.9348 0.0581 -0.0041 179.9888 -0.0021 -179.6317 178.3119 -1.3176 0.0017 179.9937 -179.9912 0.0008 -0.0002 179.623 -179.9845 -0.3613 0.0004 -179.9913 179.9847 -0.0071 179.9782 -0.0314 -0.0061 179.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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= 4656 NPrTT= 23724 LenC2= 4248 LenP2D= 14677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.95D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00496 0.00534 0.01370 0.01913 0.02056 0.02154 0.02156 0.02157 0.02158 0.02160 0.02166 0.02200 0.02248 0.03757 0.04951 0.05288 0.05525 0.05547 0.05658 0.07174 0.08232 0.10999 0.12089 0.13697 0.14564 0.15999 0.16005 0.16009 0.16021 0.16042 0.16067 0.16404 0.21556 0.21953 0.22202 0.22422 0.22951 0.23396 0.24256 0.25110 0.28047 0.30340 0.30890 0.33377 0.33975 0.34067 0.34131 0.34222 0.34289 0.34303 0.34503 0.35141 0.35170 0.35239 0.35342 0.37109 0.39266 0.42282 0.43215 0.46230 0.46569 0.47090 0.48817 0.55091 0.89434 RFO step: Lambda=-6.97572620D-07. 1 2 3 0.00115196 0.00000208 0.00000000 0.00000114 0.00000010 0.00000010 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 2.79893 2.63271 2.38667 2.89029 2.91854 2.08950 2.08953 2.09679 2.09660 2.68513 2.69141 2.09042 2.08602 2.09033 2.66227 2.06618 2.64411 2.06762 2.68014 2.69510 2.79113 2.07419 2.06985 2.11848 2.06783 1.94646 1.90039 1.89948 1.92490 1.92487 1.86569 1.86782 1.90792 1.90786 1.93958 1.93906 1.90108 2.17163 2.01040 2.10115 1.94572 1.93009 1.94534 1.87847 1.88251 1.87885 2.07812 2.11463 2.09044 2.09215 2.06514 2.12590 2.07876 2.09165 2.11278 2.11355 2.08628 2.08336 2.10265 2.11460 2.06594 2.18261 2.10176 1.99881 3.13358 1.03137 -1.04805 0.00500 -3.13697 3.13111 -1.07017 1.04958 -1.02403 1.05788 -3.10556 1.00372 3.08563 -1.07781 1.04888 3.13804 -1.05575 -1.06495 1.02422 3.11361 -3.12165 -1.03249 1.05690 -3.13999 0.00185 0.00201 -3.13933 3.14008 -0.00091 -0.00189 3.14031 -0.00069 3.14121 3.14065 -0.00063 0.00043 -3.14108 3.14140 -0.00011 -0.00073 3.14055 3.14142 -0.00048 0.00086 -3.14081 -3.14129 0.00022 -3.14109 -0.00021 0.00107 -3.14124 -0.00038 0.00005 0.00018 0.00012 0.00004 0.00000 0.00001 0.00006 0.00012 0.00007 0.00006 0.00004 0.00004 0.00002 -0.00010 0.00003 -0.00001 -0.00001 0.00014 0.00001 0.00000 0.00004 0.00005 0.00007 0.00006 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00004 0.00006 0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00006 -0.00009 0.00015 -0.00003 0.00001 0.00002 -0.00001 -0.00007 0.00008 0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00005 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00001 -0.00006 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00004 -0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00062 -0.00016 -0.00006 0.00003 -0.00005 0.00005 0.00004 0.00008 0.00005 0.00009 -0.00012 0.00003 0.00001 0.00001 0.00004 0.00003 0.00013 0.00002 0.00003 -0.00007 0.00015 -0.00001 -0.00001 0.00004 0.00011 -0.00004 -0.00001 0.00011 0.00003 0.00002 -0.00012 0.00006 0.00022 0.00020 -0.00018 -0.00014 -0.00014 -0.00008 0.00017 -0.00009 0.00001 -0.00005 0.00009 -0.00001 -0.00003 -0.00002 0.00009 0.00008 -0.00017 0.00002 0.00024 -0.00026 -0.00005 0.00007 -0.00002 -0.00004 -0.00008 0.00012 0.00006 -0.00029 0.00022 0.00004 0.00006 -0.00010 0.00123 0.00129 0.00120 -0.00048 -0.00059 0.00095 0.00116 0.00076 0.00096 0.00116 0.00076 0.00088 0.00108 0.00068 -0.00016 -0.00020 -0.00019 -0.00014 -0.00017 -0.00017 -0.00003 -0.00006 -0.00006 -0.00003 -0.00006 0.00009 0.00005 0.00005 0.00001 -0.00006 -0.00010 -0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00003 0.00007 -0.00002 -0.00007 0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00004 0.00001 -0.00019 0.00006 -0.00013 -0.00084 0.00015 0.00016 0.00042 0.00012 -0.00002 -0.00001 0.00013 0.00030 0.00013 0.00013 0.00008 0.00012 0.00004 -0.00023 0.00003 -0.00003 -0.00005 0.00023 -0.00001 -0.00004 0.00009 0.00012 0.00016 0.00052 0.00009 -0.00027 -0.00019 0.00019 -0.00009 0.00026 0.00045 0.00015 0.00040 -0.00009 -0.00006 -0.00081 -0.00003 -0.00016 0.00019 -0.00002 0.00044 -0.00027 -0.00002 -0.00007 -0.00007 -0.00024 -0.00054 0.00077 -0.00009 0.00000 0.00009 -0.00005 -0.00027 0.00032 0.00018 0.00008 -0.00027 0.00000 0.00031 -0.00031 -0.00007 0.00026 -0.00019 -0.00036 -0.00060 0.00006 -0.00305 -0.00167 0.00184 0.00225 0.00112 0.00196 0.00236 0.00123 0.00202 0.00243 0.00129 0.00049 0.00074 0.00078 0.00064 0.00090 0.00093 0.00026 0.00051 0.00054 0.00062 0.00026 -0.00083 -0.00118 -0.00043 -0.00065 0.00089 0.00067 0.00027 -0.00010 0.00062 0.00025 -0.00038 -0.00052 -0.00015 -0.00029 0.00023 0.00060 -0.00001 0.00035 -0.00018 -0.00004 0.00007 0.00021 -0.00014 0.00058 -0.00039 0.00033 -0.00146 -0.00001 0.00010 0.00046 0.00007 0.00002 0.00003 0.00021 0.00034 0.00022 0.00002 0.00011 0.00012 0.00005 -0.00019 0.00006 0.00010 -0.00004 0.00027 -0.00007 0.00011 0.00008 0.00011 0.00019 0.00064 0.00006 -0.00028 -0.00007 0.00021 -0.00007 0.00015 0.00051 0.00037 0.00060 -0.00027 -0.00021 -0.00094 -0.00011 0.00001 0.00010 -0.00001 0.00039 -0.00017 -0.00003 -0.00010 -0.00009 -0.00014 -0.00046 0.00060 -0.00007 0.00024 -0.00018 -0.00010 -0.00020 0.00030 0.00015 0.00000 -0.00015 0.00006 0.00002 -0.00009 -0.00003 0.00032 -0.00029 0.00087 0.00069 0.00126 -0.00353 -0.00226 0.00280 0.00341 0.00188 0.00291 0.00352 0.00199 0.00290 0.00351 0.00197 0.00034 0.00055 0.00058 0.00051 0.00072 0.00075 0.00023 0.00045 0.00048 0.00059 0.00020 -0.00074 -0.00113 -0.00038 -0.00064 0.00083 0.00057 0.00022 -0.00010 0.00061 0.00029 -0.00038 -0.00049 -0.00012 -0.00023 0.00021 0.00053 0.00002 0.00034 -0.00013 -0.00002 0.00006 0.00017 -0.00013 0.00040 -0.00033 0.00020 2.79747 2.63270 2.38677 2.89075 2.91861 2.08952 2.08956 2.09700 2.09694 2.68535 2.69143 2.09053 2.08614 2.09039 2.66208 2.06624 2.64421 2.06759 2.68041 2.69502 2.79124 2.07427 2.06996 2.11867 2.06847 1.94651 1.90011 1.89941 1.92511 1.92480 1.86584 1.86833 1.90830 1.90846 1.93931 1.93885 1.90014 2.17153 2.01041 2.10124 1.94571 1.93049 1.94516 1.87844 1.88242 1.87876 2.07798 2.11416 2.09104 2.09208 2.06539 2.12572 2.07866 2.09144 2.11308 2.11369 2.08628 2.08321 2.10271 2.11462 2.06585 2.18258 2.10208 1.99852 3.13445 1.03206 -1.04680 0.00148 -3.13924 3.13391 -1.06676 1.05146 -1.02111 1.06140 -3.10356 1.00662 3.08913 -1.07584 1.04921 3.13859 -1.05517 -1.06444 1.02494 3.11436 -3.12142 -1.03204 1.05738 -3.13941 0.00205 0.00126 -3.14047 3.13969 -0.00155 -0.00106 3.14088 -0.00047 3.14112 3.14126 -0.00034 0.00005 -3.14157 3.14128 -0.00034 -0.00052 3.14108 3.14144 -0.00014 0.00073 -3.14084 -3.14123 0.00038 -3.14122 0.00018 0.00075 -3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000056 0.005204 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.654008e-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 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 4 5 12 4 6 13 14 15 16 7 8 17 18 19 10 20 11 21 10 11 12 22 23 24 1.4811 1.3932 1.263 1.5295 1.5444 1.1057 1.1057 1.1096 1.1095 1.4209 1.4242 1.1062 1.1039 1.1062 1.4088 1.0934 1.3992 1.0941 1.4183 1.4262 1.477 1.0976 1.0953 1.121 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 4 4 6 6 13 1 1 1 3 3 15 1 1 7 3 3 3 17 17 18 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 2 2 9 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 13 14 13 14 14 3 15 16 15 16 16 7 8 8 17 18 19 18 19 19 10 20 20 11 21 21 11 12 12 9 22 22 9 23 23 9 24 24 118.478 111.5238 108.8842 108.8323 110.2887 110.2867 106.8962 107.018 109.316 109.3122 111.1296 111.0997 108.9239 124.4255 115.1876 120.3869 111.4817 110.5863 111.4596 107.6285 107.86 107.6501 119.0676 121.1592 119.7732 119.8712 118.324 121.8049 119.1042 119.8426 121.0532 121.0973 119.5348 119.368 120.4728 121.1578 118.3694 125.0544 120.422 114.5236 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 5 4 4 6 6 6 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 1 1 8 8 1 1 7 7 5 5 20 20 5 5 21 21 11 11 12 12 10 10 12 12 10 10 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 4 4 4 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 3 15 16 7 8 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 2 24 2 179.541 59.0931 -60.049 0.2867 -179.7353 179.3994 -61.3161 60.1365 -58.6724 60.6121 -177.9353 57.5089 176.7933 -61.754 60.0962 179.7966 -60.4902 -61.0172 58.6832 178.3965 -178.8576 -59.1571 60.5561 -179.9083 0.1063 0.1149 -179.8706 179.9131 -0.0523 -0.108 179.9266 -0.0398 179.9782 179.9459 -0.0361 0.0247 -179.9704 179.9889 -0.0063 -0.0419 179.9402 179.9902 -0.0278 0.0495 -179.9552 -179.9829 0.0124 -179.9713 -0.0123 0.0614 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13220 0.85947 0.93792 0.88716 0.99526 1.20298 1.27995 0.14806 0.35041 0.44092 1.13250 0.85919 0.97586 0.85117 1.21201 1.21960 0.94958 0.32693 0.33330 0.34233 1.17423 0.81423 0.72676 0.59546 0.86212 0.89498 0.93020 0.06628 0.13203 0.20370 1.17435 0.81416 0.74856 0.60014 0.82977 0.83475 0.95235 0.04023 0.10641 0.17580 1.17441 0.81397 0.78264 0.25251 0.79935 0.96238 0.80122 -0.04940 -0.06735 0.16776 1.17420 0.81439 0.72566 0.67073 0.90224 0.90363 0.92314 0.18204 0.17861 0.20313 1.17427 0.81410 0.74872 0.51194 0.93617 0.92145 0.80579 0.06432 0.11546 0.26731 1.17431 0.81407 0.75009 0.53906 0.92123 0.94184 0.78499 0.02861 0.17994 0.23316 1.17428 0.81396 0.75898 0.37676 0.91942 0.92515 0.81024 -0.11966 -0.28070 0.20727 1.17437 0.81396 0.75283 0.55936 0.92682 0.94792 0.74815 0.10230 0.14794 0.22819 1.17438 0.81400 0.75681 0.54531 0.93525 0.94516 0.74075 0.11873 0.10883 0.21011 1.17455 0.81391 0.79468 0.46804 0.90690 0.93784 0.68089 0.11055 0.17001 0.17272 0.51592 0.26420 0.51637 0.26049 0.51829 0.27412 0.52113 0.27007 0.51480 0.27449 0.51411 0.25420 0.51476 0.27363 0.51958 0.22325 0.51487 0.22494 0.51886 0.24026 0.51345 0.20657 0.52052 0.30869 4.9972 2.3314 -0.1069 5.5154 -84.0515 -64.9991 -73.3980 -2.5890 3.7632 -1.7292 -9.9019 9.1504 0.7515 -2.5890 3.7632 -1.7292 109.8936 -7.2740 -2.3614 -24.7140 22.5337 -14.8451 -7.7306 -1.2110 -1.6357 -3.8539 -4243.4412 -368.6936 -152.7005 -125.7912 65.4190 -16.5228 -5.8254 -21.6174 4.0139 -668.4105 -654.8358 -95.9678 -4.2136 -9.5764 -1.6882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:6,3,10,11,7,8,4,12,9,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s5;s5;;s7s9;s8s9;s2s9;s3;s3;s4;s4;s6;s6;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496227 0.000000 2.420549 8.880188 0.000000 1.481131 7.553755 1.529476 0.000000 1.393172 5.146121 3.734217 2.470322 0.000000 3.812902 10.094046 1.544424 2.541227 4.996648 0.000000 2.489610 4.888758 4.405112 2.905606 1.420910 5.361105 0.000000 2.378708 4.340679 4.786167 3.745901 1.424232 6.187728 2.468754 0.000000 4.221703 2.432991 6.537943 5.156288 2.831810 7.689386 2.461752 2.452702 0.000000 3.746507 3.685565 5.804471 4.313284 2.439028 6.762255 1.408814 2.825801 1.418269 0.000000 3.672423 2.944072 6.092142 4.911965 2.443611 7.425366 2.839883 1.399204 1.426184 2.452178 0.000000 5.698576 1.262970 8.006495 6.602600 4.308741 9.123450 3.806209 3.808348 1.477004 2.505561 2.527593 0.000000 2.635503 9.011207 1.105715 2.157920 3.961030 2.189094 4.790506 4.835290 6.747705 6.142972 6.172886 8.213110 0.000000 2.624998 9.012670 1.105733 2.157261 3.956854 2.189083 4.792197 4.828533 6.748855 6.146346 6.169624 8.215776 1.776495 0.000000 2.124174 7.564989 2.189512 1.109573 2.755212 2.817508 2.847109 4.079390 5.163558 4.192875 5.102414 6.550522 2.516917 3.091417 0.000000 2.124051 7.578033 2.189059 1.109473 2.761796 2.807516 2.856484 4.086133 5.175451 4.204562 5.112089 6.563526 3.091858 2.523143 1.805703 0.000000 4.165284 10.186310 2.204586 2.815509 5.213513 1.106200 5.398238 6.469943 7.773240 6.759286 7.632212 9.166844 2.557959 3.116473 2.638706 3.179340 0.000000 4.608442 11.026270 2.191503 3.500214 5.888116 1.103872 6.382192 6.977641 8.648818 7.789799 8.275759 10.101439 2.528458 2.531438 3.824425 3.818726 1.783766 0.000000 4.160452 10.191340 2.204275 2.818260 5.213330 1.106157 5.404427 6.466978 7.778212 6.767214 7.632334 9.173485 3.116177 2.554651 3.198840 2.630667 1.788245 1.783978 0.000000 2.782456 5.831953 4.119292 2.599191 2.195940 4.792233 1.093373 3.465842 3.447613 2.170255 3.933223 4.674944 4.637585 4.641231 2.355308 2.362043 4.723643 5.869743 4.732935 0.000000 2.553661 5.044124 4.759893 4.033134 2.168934 6.262748 3.446436 1.094139 3.456387 3.919457 2.183711 4.708028 4.664649 4.653127 4.502924 4.506979 6.646713 6.913879 6.639515 4.354159 0.000000 4.651260 3.973650 6.500923 4.974435 3.434716 7.281595 2.171186 3.923395 2.177870 1.097615 3.446096 2.711043 6.905954 6.911803 4.723519 4.735462 7.182078 8.351946 7.193327 2.492826 5.017068 0.000000 4.555440 2.635826 6.963477 5.885180 3.446163 8.359023 3.934917 2.177933 2.172147 3.435703 1.095318 2.725254 6.965918 6.961431 6.113771 6.123225 8.602810 9.154972 8.601459 5.028172 2.542571 4.338050 0.000000 6.258300 2.070198 8.438081 6.962997 4.874553 9.417454 4.063708 4.645950 2.193815 2.656408 3.492407 1.121049 8.717562 8.722505 6.807797 6.821340 9.381675 10.445793 9.391211 4.733679 5.628230 2.383729 3.826257 0.000000 3.9796580 0.3284947 0.3052241 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4656 NPrTT= 23724 LenC2= 4224 LenP2D= 14509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.97D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.752351402061 -537.760740905760 -0.008389503699 -537.901958023842 -0.141217118083 -537.942186393274 -0.040228369432 -537.983257826602 -0.041071433328 -537.983924092601 -0.000666265999 -537.984067568306 -0.000143475705 -537.984114904008 -0.000047335702 -537.984117832786 -0.000002928778 -537.984066806701 0.000051026085 -537.984066923391 -0.000000116690 -537.984066940173 -0.000000016782 -537.984066977354 -0.000000037181 -537.984066982702 -0.000000005349 -537.984066982975 -0.000000000273 -537.984066982990 -0.000000000015 -537.984066983008 -0.000000000018 -537.984066983 17 5.361479301101e+02 -2.545394389987e+03 8.257313090308e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96605695e+00 9.17262023e-01 -4.20666975e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004021270 -0.032517012 0.000016206 -0.034400986 -0.026657132 0.009020727 -0.000795366 -0.008459006 -0.003951855 0.022660524 0.009530787 0.003583273 -0.002182867 0.008844064 -0.002457586 0.003518998 0.002350515 0.000749488 -0.007706615 0.022265257 -0.001553532 -0.006888374 -0.017351544 0.000775490 -0.010429394 0.008450812 0.001215398 0.007888586 0.007405422 -0.002467122 0.010125219 -0.018303043 -0.000631919 0.012173885 0.015181601 -0.003740356 -0.003602995 -0.003458875 0.004620302 0.001172072 -0.003520982 -0.005626194 -0.005719062 0.005134617 0.003546708 0.002489864 0.007777135 -0.005028263 -0.000804828 0.004999324 0.005833786 0.005729304 -0.001503953 0.001881290 0.002879564 0.005483716 -0.004551438 0.006027965 0.001473667 -0.000946339 0.004564559 -0.004244023 -0.000079777 -0.003896925 0.005842147 -0.000288782 -0.006871482 -0.000350898 0.001535162 0.000047081 0.011627403 -0.001454667 0.034400986 0.009596641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.997954731085 -537.998043286251 -0.000088555166 -537.998025497065 0.000017789186 -537.998046917157 -0.000021420092 -537.998119044846 -0.000072127689 -537.998118802739 0.000000242107 -537.998119149259 -0.000000346520 -537.998119151482 -0.000000002223 -537.998119169957 -0.000000018475 -537.998119170012 -0.000000000055 -537.998119170055 -0.000000000043 -537.998119170058 -0.000000000003 -537.998119170 12 5.353175318705e+02 -2.517945410123e+03 8.125383711625e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808109 -18.752103 -9.985066 -9.976529 -9.967208 -9.929343 -9.923481 -9.920604 -9.919144 -9.917836 -9.911056 -9.901229 -0.984805 -0.941080 -0.792778 -0.735092 -0.696950 -0.693698 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13234 0.85933 0.94599 0.90718 0.97505 1.16017 1.29276 0.17033 0.35310 0.45970 1.13256 0.85914 0.97865 0.86273 1.18988 1.21870 0.94802 0.32494 0.34673 0.35674 1.17427 0.81425 0.72478 0.61719 0.84171 0.88779 0.93828 0.04999 0.13159 0.21344 1.17444 0.81415 0.74865 0.61936 0.79531 0.81840 0.96306 0.03731 0.10536 0.18656 1.17450 0.81402 0.78215 0.30007 0.78196 0.95161 0.78600 -0.06250 -0.07767 0.19192 1.17424 0.81441 0.72385 0.68609 0.88848 0.89569 0.92068 0.17821 0.18323 0.21162 1.17431 0.81416 0.74687 0.52192 0.92997 0.90745 0.80439 0.05932 0.09982 0.28059 1.17435 0.81410 0.75001 0.55527 0.91571 0.93205 0.78062 0.02964 0.16501 0.24488 1.17435 0.81402 0.75593 0.41434 0.90753 0.91152 0.79890 -0.12636 -0.26596 0.23076 1.17442 0.81398 0.75293 0.57564 0.92015 0.94266 0.73533 0.08706 0.13199 0.23923 1.17442 0.81402 0.75679 0.55667 0.93746 0.93626 0.72615 0.11405 0.10491 0.21576 1.17462 0.81395 0.79243 0.48625 0.89570 0.92917 0.66531 0.10391 0.16484 0.18611 0.51172 0.26687 0.51160 0.26683 0.51398 0.27794 0.51401 0.27814 0.51017 0.27908 0.51031 0.25885 0.51018 0.27880 0.51589 0.23236 0.51080 0.23219 0.51386 0.25415 0.50981 0.21642 0.51269 0.32720 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.255952 -0.218094 -0.393289 -0.262600 0.357931 -0.676495 -0.338803 -0.361616 0.384979 -0.373403 -0.336490 -0.212300 0.221400 0.221567 0.208076 0.207849 0.210746 0.230845 0.211021 0.251741 0.257017 0.231988 0.273775 0.160107 0.00000 2.27245796e+00 9.66663721e-01 6.75148229e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7760 2.4570 0.1716 6.2792 -85.3515 -65.1305 -73.4386 -2.6734 -0.1836 -0.4807 -10.7113 9.5097 1.2016 -2.6734 -0.1836 -0.4807 149.0379 -5.8990 -9.9024 -21.4803 25.8914 3.2356 -5.0154 -1.8077 -3.8189 2.1600 -4663.6578 -380.8778 -108.5383 -148.8662 -120.8819 -24.9417 4.3838 -104.2233 8.4256 -720.2837 -692.1469 -92.3432 -4.6602 -33.1800 -4.2270 0 -537.9981192 8.229E-9 1.131E-4 -7.9636107,7.0702547,0.8933561,-1.9875995,-0.1364716,-0.3573831 C01 [X(C10H12O2)] 2.272458 0.9666637 0.0675148 @ 0.000288457 0.000291181 0.000071688 -0.000114292 -0.000131228 -0.000026417 0.000124063 -0.000073552 0.000024337 -0.000362192 -0.000490997 0.000016261 -0.000040559 0.000008756 -0.000090068 -0.000002206 -0.000040337 0.000002992 -0.000185800 0.000234339 0.000007330 -0.000015015 -0.000096408 0.000027320 -0.000165252 -0.000134737 -0.000022278 0.000220940 -0.000040305 -0.000001792 0.000132027 0.000013512 0.000006331 0.000091701 0.000119395 0.000090325 -0.000044265 0.000003435 0.000006790 0.000000338 0.000020713 -0.000032735 -0.000004092 0.000106155 -0.000012665 0.000004432 0.000114367 -0.000064125 0.000002398 0.000020508 0.000028480 0.000054766 -0.000001774 -0.000008734 -0.000011177 0.000003493 -0.000021022 0.000103222 -0.000052596 0.000029819 -0.000002659 0.000015549 0.000006612 -0.000033772 0.000030436 0.000005460 -0.000071421 0.000002564 -0.000011415 0.000030361 0.000077530 -0.000032492 152.1058 AuxInfo=1/0/N:6,3,10,11,7,8,4,12,9,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s5;s5;;s7s9;s8s9;s2s9;s3;s3;s4;s4;s6;s6;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000079812 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:6,3,10,11,7,8,4,12,9,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s5;s5;;s7s9;s8s9;s2s9;s3;s3;s4;s4;s6;s6;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4618.inp" -scrdir="/scratch/" chk=000079812-Freq.chk nprocshared=8 mem=31GB #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 000079812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 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 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 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 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| 0.000461 0.000113 0.022707 0.008432 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.899233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.0913793236 144 336 144 44 44 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 0 152.1058 AuxInfo=1/0/N:6,3,10,11,7,8,4,12,9,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s5;s5;;s7s9;s8s9;s2s9;s3;s3;s4;s4;s6;s6;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496227 0.000000 2.420549 8.880188 0.000000 1.481130 7.553755 1.529476 0.000000 1.393172 5.146122 3.734216 2.470321 0.000000 3.812902 10.094046 1.544424 2.541227 4.996648 0.000000 2.489610 4.888758 4.405112 2.905606 1.420910 5.361105 0.000000 2.378709 4.340679 4.786167 3.745901 1.424233 6.187729 2.468755 0.000000 4.221703 2.432991 6.537942 5.156288 2.831810 7.689387 2.461752 2.452702 0.000000 3.746507 3.685566 5.804471 4.313283 2.439028 6.762254 1.408813 2.825802 1.418269 0.000000 3.672423 2.944072 6.092141 4.911965 2.443611 7.425366 2.839883 1.399204 1.426184 2.452178 0.000000 5.698576 1.262970 8.006494 6.602599 4.308741 9.123450 3.806208 3.808348 1.477003 2.505562 2.527593 0.000000 2.635503 9.011207 1.105715 2.157920 3.961031 2.189095 4.790507 4.835290 6.747706 6.142973 6.172886 8.213110 0.000000 2.624998 9.012670 1.105733 2.157261 3.956854 2.189083 4.792198 4.828534 6.748855 6.146346 6.169624 8.215776 1.776495 0.000000 2.124175 7.564989 2.189512 1.109573 2.755212 2.817509 2.847110 4.079390 5.163558 4.192875 5.102414 6.550522 2.516918 3.091417 0.000000 2.124052 7.578033 2.189060 1.109474 2.761795 2.807517 2.856484 4.086133 5.175451 4.204561 5.112089 6.563526 3.091858 2.523143 1.805703 0.000000 4.165284 10.186310 2.204586 2.815509 5.213513 1.106201 5.398238 6.469943 7.773240 6.759286 7.632211 9.166844 2.557958 3.116473 2.638706 3.179340 0.000000 4.608442 11.026270 2.191503 3.500214 5.888116 1.103872 6.382193 6.977641 8.648818 7.789799 8.275758 10.101439 2.528457 2.531437 3.824425 3.818726 1.783765 0.000000 4.160452 10.191340 2.204275 2.818260 5.213329 1.106157 5.404427 6.466978 7.778212 6.767214 7.632334 9.173485 3.116177 2.554651 3.198840 2.630667 1.788245 1.783977 0.000000 2.782455 5.831953 4.119292 2.599190 2.195940 4.792233 1.093373 3.465843 3.447614 2.170255 3.933223 4.674944 4.637585 4.641230 2.355308 2.362042 4.723642 5.869742 4.732934 0.000000 2.553660 5.044124 4.759893 4.033133 2.168934 6.262748 3.446435 1.094139 3.456387 3.919457 2.183711 4.708027 4.664650 4.653127 4.502925 4.506979 6.646713 6.913879 6.639514 4.354159 0.000000 4.651260 3.973650 6.500923 4.974435 3.434716 7.281595 2.171187 3.923396 2.177870 1.097615 3.446096 2.711043 6.905955 6.911804 4.723520 4.735462 7.182078 8.351946 7.193327 2.492826 5.017069 0.000000 4.555440 2.635826 6.963476 5.885180 3.446163 8.359023 3.934917 2.177932 2.172148 3.435704 1.095318 2.725254 6.965918 6.961431 6.113772 6.123225 8.602810 9.154972 8.601459 5.028172 2.542571 4.338050 0.000000 6.258300 2.070198 8.438080 6.962997 4.874553 9.417454 4.063708 4.645950 2.193814 2.656408 3.492407 1.121049 8.717562 8.722505 6.807797 6.821340 9.381675 10.445793 9.391210 4.733680 5.628230 2.383729 3.826257 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:6,3,10,11,7,8,4,12,9,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s5;s5;;s7s9;s8s9;s2s9;s3;s3;s4;s4;s6;s6;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.9796571 0.3284947 0.3052242 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= 4656 NPrTT= 23724 LenC2= 4224 LenP2D= 14509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.97D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.777116557373 -537.754528177423 0.022588379950 -537.914143047964 -0.159614870541 -537.944224250015 -0.030081202051 -537.995754948403 -0.051530698388 -537.997723808917 -0.001968860514 -537.997984261316 -0.000260452399 -537.998062088304 -0.000077826989 -537.998068652196 -0.000006563891 -537.998136206150 -0.000067553954 -537.998136153637 0.000000052513 -537.998136299452 -0.000000145815 -537.998136319966 -0.000000020513 -537.998136333412 -0.000000013446 -537.998136334612 -0.000000001201 -537.998136334649 -0.000000000037 -537.998136334652 -0.000000000003 -537.998136334655 -0.000000000003 -537.998136335 18 5.353173957020e+02 -2.517945011097e+03 8.125380997367e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033429. 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= 10440 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= 5.87D-15 1.33D-09 XBig12= 5.51D+02 2.04D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 2.50D+02 4.27D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 8.72D-01 9.27D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 6.91D-04 3.31D-03. 42 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 6.96D-08 3.91D-05. 4 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 3.67D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 1.03D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.118 -0.767 108.052 0.141 0.005 59.635 377.640 1.742 217.839 0.495 -0.013 91.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT547.500S 2017-06-12T04:51:31.000+02:00 -18.80811 -18.75210 -9.98507 -9.97653 -9.96721 -9.92935 -9.92349 -9.92061 -9.91915 -9.91785 -9.91106 -9.90123 -0.98481 -0.94108 -0.79278 -0.73509 -0.69695 -0.69370 -0.63977 -0.57941 -0.57171 -0.54449 -0.51811 -0.49392 -0.44957 -0.44643 -0.42979 -0.40964 -0.39584 -0.38783 -0.38745 -0.36706 -0.35990 -0.34932 -0.33695 -0.33530 -0.32846 -0.31643 -0.30694 -0.29207 -0.28426 -0.24433 -0.21107 -0.19851 -0.09272 -0.05310 -0.00153 0.03605 0.06984 0.08167 0.09801 0.10427 0.10814 0.11380 0.13761 0.14165 0.14494 0.14912 0.15516 0.16304 0.16523 0.17475 0.19441 0.20550 0.20772 0.20988 0.21762 0.24596 0.24655 0.26297 0.27018 0.27096 0.28839 0.29436 0.29950 0.31368 0.31708 0.32600 0.33557 0.34088 0.34739 0.36574 0.37250 0.38427 0.38457 0.39400 0.40826 0.41882 0.42301 0.43818 0.43964 0.44391 0.46946 0.49804 0.49880 0.53237 0.56023 0.61001 0.61893 0.64172 0.65499 0.68950 0.71057 0.72916 0.79411 0.81284 0.81732 0.83976 0.86647 0.89490 0.91611 0.93174 0.93488 0.95101 0.98452 1.02238 1.02722 1.03347 1.04259 1.07156 1.08943 1.09835 1.14018 1.17044 1.18450 1.19759 1.26564 1.33439 1.35109 1.46071 1.67311 1.77868 22.25592 22.47734 22.48663 22.54479 22.56204 22.58062 22.63027 22.64147 22.70384 22.76230 41.53638 41.54746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.255971 -0.218081 -0.393255 -0.262582 0.357983 -0.676513 -0.338869 -0.361617 0.384971 -0.373420 -0.336463 -0.212329 0.221395 0.221560 0.208074 0.207837 0.210750 0.230843 0.211028 0.251748 0.257029 0.231998 0.273777 0.160106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.255971 -0.218081 0.049700 0.153329 0.357983 -0.023892 -0.087121 -0.104587 0.384971 -0.141422 -0.062686 -0.052222 0.00000 -2.28330689e+00 -9.43319685e-01 -6.28834305e-04 1.99117949e+02 -7.67338848e-01 1.08051544e+02 1.41272267e-01 5.47436661e-03 5.96347556e+01 0.0004 0.0005 0.0007 2.5124 4.5195 9.9616 39.5363 82.6887 87.8015 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 39.1996 82.6584 87.7795 103.6365 155.7069 183.9090 196.8658 228.2564 263.9935 302.5655 331.0977 425.1721 447.6942 473.6457 513.5570 613.3583 637.6471 729.4445 762.3060 768.9160 815.5063 833.4994 850.0073 895.8003 903.3143 944.0591 971.2097 983.4692 998.4487 1001.4246 1053.0770 1113.5576 1137.3645 1138.8816 1170.5784 1221.3426 1229.7971 1237.1706 1287.5212 1297.0219 1310.4727 1359.6882 1377.0632 1399.0528 1403.7752 1432.6863 1471.2412 1478.1463 1482.8105 1488.5630 1498.1388 1563.6703 1609.2371 1622.5372 2858.6351 2954.9838 2981.0468 3006.9589 3015.6349 3055.5793 3083.4731 3086.8030 3119.9794 3148.1133 3165.0365 3171.2835 5.1135 1.6989 4.2224 4.3097 3.0218 6.1937 2.8685 1.1824 4.1736 3.5228 3.6069 2.9183 6.3805 4.1819 2.5621 6.8073 7.0834 3.2602 5.4402 1.0883 1.3598 5.6970 1.4346 1.1442 1.7627 1.3772 6.0211 1.5139 2.6765 1.5373 2.7960 1.2960 2.1772 1.4298 1.2316 2.4395 1.2719 4.2966 1.1048 1.3093 1.3515 2.0745 1.4602 1.2712 1.9027 4.3613 1.1073 1.0811 1.0408 1.1639 2.1113 7.8451 6.1947 6.7664 1.0843 1.0551 1.0365 1.0602 1.1065 1.1018 1.1031 1.0988 1.0895 1.0884 1.0940 1.0970 0.0046 0.0068 0.0192 0.0273 0.0432 0.1234 0.0655 0.0363 0.1714 0.1900 0.2330 0.3108 0.7535 0.5528 0.3981 1.5089 1.6969 1.0221 1.8626 0.3791 0.5328 2.3319 0.6107 0.5410 0.8474 0.7232 3.3462 0.8627 1.5720 0.9083 1.8269 0.9469 1.6594 1.0926 0.9943 2.1440 1.1333 3.8746 1.0790 1.2978 1.3675 2.2597 1.6315 1.4660 2.2091 5.2743 1.4121 1.3917 1.3483 1.5195 2.7920 11.3016 9.4517 10.4953 5.2205 5.4284 5.4269 5.6480 5.9285 6.0612 6.1794 6.1684 6.2487 6.3556 6.4567 6.5003 0.4232 0.0022 0.3157 2.1049 8.8964 6.7399 2.3635 0.3554 2.0795 3.7337 8.1570 0.6931 2.5097 0.1588 19.7074 19.9161 24.8765 0.1773 1.3994 12.8899 25.6884 32.3304 49.3586 2.3541 7.4726 0.9247 117.3365 3.5240 1.6350 4.1075 6.3926 16.9117 6.0026 0.3054 158.1241 5.5365 0.3991 382.1144 0.0054 15.3936 1.1338 1.6685 10.6452 22.7557 2.8602 38.8878 22.6486 2.2255 14.0885 44.2646 34.4707 191.7297 375.5292 27.9683 135.3291 30.2529 37.0738 22.9637 22.8834 0.0959 81.3022 40.6667 11.1185 0.3627 13.9483 5.3647 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.19 0.00 0.00 0.27 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 -0.17 0.00 0.00 0.29 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.12 0.14 -0.02 0.15 -0.13 0.02 0.15 0.12 -0.03 -0.13 -0.12 0.03 -0.13 0.13 -0.01 0.28 0.00 0.00 0.45 -0.14 0.01 0.28 0.00 0.00 -0.29 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.25 0.36 0.01 0.24 0.36 0.07 -0.10 -0.09 -0.07 0.10 -0.09 0.04 -0.32 -0.35 0.00 -0.01 0.13 -0.04 0.32 -0.34 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 0.10 0.01 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