Gaussian 09 GINC-KIMIK2024 CBGUSER 000282861 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 209.0523609999999 0 1 AuxInfo=1/0/N:10,14,12,13,8,9,11,7,6,5,4,2,3,1/E:(3,4)(12,13)/CRV:7.3,9.1,10.1,14.4/rA:28P4OOOO1O1NCCCC3CCCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7s8;s8;s4s6s9;s2;s3;s4;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8163.inp" -scrdir="/scratch/" chk=000282861.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000282861 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 4 4 6 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 5 7 12 13 11 14 11 8 9 9 10 15 11 16 17 18 19 20 21 22 23 24 25 26 27 28 1.6396 1.6726 1.4699 1.7488 1.4483 1.4438 1.3817 1.4534 1.2043 1.4941 1.4896 1.5363 1.5005 1.1067 1.5028 1.1084 1.0983 1.1035 1.0997 1.1014 1.0996 1.0968 1.0975 1.0997 1.0989 1.0945 1.0946 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 11 1 1 7 7 9 9 10 7 7 8 8 11 8 8 8 17 17 18 4 4 6 2 2 2 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 1 1 1 1 1 1 2 3 4 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 12 13 14 8 9 10 15 10 15 15 11 16 11 16 16 17 18 19 18 19 19 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 103.3682 113.4941 105.8754 115.5247 99.52 117.2313 116.3059 114.6213 116.6634 123.98 122.2365 116.3527 119.9195 122.1653 116.7783 112.8324 114.0007 121.6622 121.148 119.8524 111.6958 111.2721 112.5957 110.9191 106.6382 108.4878 106.6828 122.0585 107.6366 130.2558 111.1334 102.1677 111.3545 109.9344 111.4922 110.3888 109.692 111.9772 103.1449 111.318 110.2516 110.1693 108.4964 102.9003 110.4515 112.0842 110.7073 111.8944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 1 14 14 11 11 11 1 1 1 1 10 10 15 15 7 7 7 9 9 9 15 15 15 7 7 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 3 3 3 7 7 7 7 7 7 12 12 12 13 13 13 11 11 14 14 14 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 9 8 9 8 9 20 21 22 23 24 25 6 9 26 27 28 10 15 11 16 11 16 11 16 17 18 19 17 18 19 17 18 19 4 6 4 6 4 6 -52.2041 -178.0946 51.9379 -87.7535 36.8262 163.2843 -171.7841 -95.9465 -64.8408 10.9968 60.4468 136.2844 -66.9699 175.8188 57.9811 77.2293 -46.8829 -165.3115 -2.7175 179.5882 -76.8823 164.2145 44.6305 -135.0267 6.6666 132.4342 -6.1571 -2.3529 145.3084 -148.5375 -0.8762 -159.1011 -39.4424 80.0272 -90.8231 28.8356 148.3052 56.5561 176.2149 -64.3155 -86.3523 96.2084 -153.6007 28.96 56.3541 -121.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6285 LenP2D= 20456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.36D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00204 0.00255 0.00342 0.00521 0.00881 0.01205 0.01632 0.01949 0.02052 0.02201 0.03168 0.03394 0.03574 0.04327 0.05766 0.05983 0.09257 0.09806 0.10113 0.10196 0.10300 0.10599 0.10695 0.10808 0.10989 0.12122 0.12284 0.13644 0.15207 0.15512 0.15825 0.15948 0.15964 0.16010 0.16052 0.16170 0.16237 0.16295 0.16312 0.17158 0.17774 0.18212 0.19348 0.20351 0.21716 0.23900 0.25785 0.26264 0.27293 0.28228 0.29310 0.30557 0.32187 0.32464 0.32972 0.33109 0.33147 0.33502 0.33673 0.33723 0.33766 0.33834 0.33921 0.34004 0.34139 0.34237 0.34344 0.34442 0.36075 0.37768 0.38651 0.40472 0.41542 0.46044 0.51307 0.67949 1.02730 RFO step: Lambda=-9.95918008D-08. 1 2 3 0.00141407 0.00000200 0.00000000 0.00000179 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A41 A42 A43 A44 A45 A46 A47 A48 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 3.25252 3.28412 3.00457 3.35914 2.80930 2.80222 2.64279 2.80325 2.36254 2.85013 2.85316 2.90877 2.85945 2.08031 2.83513 2.07093 2.08939 2.08133 2.08739 2.08510 2.07905 2.08691 2.08761 2.08736 2.07888 2.08394 2.07604 2.08442 1.86242 1.95286 1.78591 2.02475 1.71704 2.08858 2.07840 2.05204 2.01526 2.09089 2.09258 2.04336 2.01240 2.16272 1.97247 2.02559 2.02550 2.06545 2.13206 2.03568 1.98619 1.92188 1.93631 1.91714 1.90187 1.88582 1.89992 2.15635 1.89908 2.22746 1.92799 1.82185 1.92404 1.93730 1.92239 1.92826 1.92889 1.93442 1.82951 1.91834 1.92271 1.92850 1.92160 1.82875 1.92393 1.94161 1.90566 1.94143 -0.95407 3.09714 0.83990 -1.55463 0.63443 2.88490 2.07482 -2.95116 -2.30164 -1.04444 -0.09479 1.16241 -0.86797 -2.95153 1.26071 1.33000 -0.80118 -2.88203 0.00286 -3.11438 -1.04997 -3.13932 1.05352 -2.35344 0.12386 2.38570 -0.07031 -0.00985 2.57429 -2.61726 -0.03313 -2.78912 -0.68217 1.41921 -1.57107 0.53588 2.63726 1.02176 3.12871 -1.05309 -2.66842 0.49880 2.41678 -0.69918 -0.18166 2.98557 0.00001 -0.00006 0.00012 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00008 0.00005 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00009 -0.00019 0.00012 -0.00002 -0.00010 -0.00006 0.00005 0.00005 0.00000 -0.00019 -0.00049 0.00024 0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00018 0.00009 -0.00020 -0.00019 0.00024 -0.00008 0.00036 0.00029 -0.00007 0.00025 0.00074 0.00020 -0.00003 0.00012 -0.00006 -0.00007 -0.00006 0.00001 -0.00018 -0.00016 0.00027 0.00014 0.00000 -0.00012 -0.00006 -0.00005 0.00008 0.00001 0.00012 -0.00013 0.00007 0.00001 -0.00010 0.00019 -0.00010 -0.00007 0.00000 -0.00003 0.00010 -0.00004 -0.00003 0.00001 0.00006 0.00002 0.00009 -0.00006 -0.00003 -0.00007 0.00102 0.00107 0.00127 -0.00158 -0.00146 -0.00149 -0.00099 -0.00029 -0.00078 -0.00008 -0.00088 -0.00018 0.00112 0.00085 0.00097 0.00101 0.00108 0.00103 0.00018 0.00036 0.00056 0.00060 0.00063 0.00090 0.00103 0.00008 -0.00033 -0.00010 -0.00017 -0.00007 -0.00013 0.00099 0.00101 0.00104 0.00088 0.00090 0.00093 0.00085 0.00087 0.00090 0.00034 0.00052 0.00045 0.00064 0.00064 0.00083 -0.00006 -0.00007 0.00005 -0.00002 0.00007 -0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00013 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00003 0.00004 0.00010 0.00007 -0.00015 -0.00007 -0.00017 0.00013 0.00016 0.00017 0.00008 0.00003 -0.00005 -0.00013 -0.00001 -0.00006 0.00006 0.00001 0.00004 -0.00004 0.00006 -0.00004 -0.00003 0.00003 0.00004 -0.00003 -0.00008 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00005 0.00004 0.00000 0.00005 0.00004 0.00000 -0.00028 -0.00028 -0.00028 -0.00016 -0.00004 -0.00016 -0.00004 -0.00017 -0.00005 0.00088 0.00094 0.00092 0.00060 0.00061 0.00060 0.00001 0.00009 0.00090 0.00086 0.00090 -0.00009 -0.00011 -0.00008 -0.00021 0.00036 0.00002 0.00005 -0.00030 0.00014 0.00011 0.00006 -0.00006 -0.00009 -0.00014 0.00025 0.00022 0.00017 -0.00032 -0.00024 -0.00044 -0.00035 -0.00012 -0.00004 0.00003 -0.00026 0.00017 -0.00004 -0.00002 -0.00007 -0.00001 0.00004 0.00001 -0.00018 -0.00062 0.00026 0.00000 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00019 0.00007 -0.00019 -0.00018 0.00019 -0.00005 0.00034 0.00032 -0.00003 0.00035 0.00081 0.00005 -0.00010 -0.00004 0.00007 0.00009 0.00011 0.00009 -0.00015 -0.00022 0.00014 0.00013 -0.00006 -0.00005 -0.00004 -0.00002 0.00005 0.00007 0.00008 -0.00016 0.00010 0.00006 -0.00013 0.00012 -0.00008 -0.00006 -0.00004 -0.00003 0.00011 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00004 -0.00001 0.00001 -0.00007 0.00107 0.00111 0.00127 -0.00186 -0.00174 -0.00177 -0.00115 -0.00033 -0.00094 -0.00012 -0.00105 -0.00023 0.00201 0.00179 0.00189 0.00160 0.00168 0.00163 0.00019 0.00045 0.00147 0.00146 0.00153 0.00081 0.00092 0.00000 -0.00054 0.00026 -0.00015 -0.00002 -0.00043 0.00113 0.00112 0.00111 0.00082 0.00081 0.00079 0.00110 0.00109 0.00107 0.00002 0.00029 0.00002 0.00029 0.00051 0.00079 3.25255 3.28385 3.00474 3.35910 2.80928 2.80214 2.64278 2.80330 2.36256 2.84995 2.85255 2.90903 2.85945 2.08027 2.83519 2.07092 2.08942 2.08132 2.08742 2.08510 2.07905 2.08693 2.08761 2.08737 2.07888 2.08395 2.07605 2.08443 1.86262 1.95293 1.78571 2.02457 1.71723 2.08853 2.07874 2.05236 2.01523 2.09124 2.09339 2.04341 2.01230 2.16267 1.97254 2.02568 2.02561 2.06554 2.13191 2.03546 1.98633 1.92201 1.93625 1.91709 1.90183 1.88581 1.89997 2.15642 1.89916 2.22730 1.92809 1.82191 1.92390 1.93742 1.92231 1.92821 1.92885 1.93440 1.82961 1.91831 1.92269 1.92851 1.92164 1.82875 1.92397 1.94160 1.90567 1.94136 -0.95299 3.09825 0.84117 -1.55649 0.63269 2.88314 2.07367 -2.95150 -2.30257 -1.04456 -0.09584 1.16218 -0.86596 -2.94974 1.26259 1.33160 -0.79949 -2.88040 0.00304 -3.11393 -1.04850 -3.13786 1.05504 -2.35262 0.12478 2.38570 -0.07086 -0.00958 2.57414 -2.61728 -0.03356 -2.78799 -0.68105 1.42032 -1.57025 0.53668 2.63806 1.02286 3.12980 -1.05202 -2.66840 0.49909 2.41679 -0.69890 -0.18114 2.98635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000020 0.006529 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.746073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 4 4 6 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 5 7 12 13 11 14 11 8 9 9 10 15 11 16 17 18 19 20 21 22 23 24 25 26 27 28 1.7212 1.7379 1.5899 1.7776 1.4866 1.4829 1.3985 1.4834 1.2502 1.5082 1.5098 1.5393 1.5132 1.1009 1.5003 1.0959 1.1057 1.1014 1.1046 1.1034 1.1002 1.1043 1.1047 1.1046 1.1001 1.1028 1.0986 1.103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 11 1 1 7 7 9 9 10 7 7 8 8 11 8 8 8 17 17 18 4 4 6 2 2 2 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 1 1 1 1 1 1 2 3 4 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 12 13 14 8 9 10 15 10 15 15 11 16 11 16 16 17 18 19 18 19 19 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.7089 111.8908 102.3251 116.0098 98.379 119.6666 119.0835 117.5735 115.4661 119.7992 119.896 117.0759 115.3019 123.9145 113.0141 116.0575 116.0525 118.3415 122.1578 116.6358 113.8004 110.1159 110.9424 109.844 108.969 108.0497 108.8575 123.55 108.809 127.624 110.4658 104.3844 110.2391 110.9993 110.1447 110.4813 110.5172 110.8342 104.823 109.9128 110.1629 110.4949 110.0997 104.7799 110.2333 111.2462 109.1861 111.236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 1 14 14 11 11 11 1 1 1 1 10 10 15 15 7 7 7 9 9 9 15 15 15 7 7 8 8 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 3 3 3 7 7 7 7 7 7 12 12 12 13 13 13 11 11 14 14 14 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 8 9 8 9 8 9 20 21 22 23 24 25 6 9 26 27 28 10 15 11 16 11 16 11 16 17 18 19 17 18 19 17 18 19 4 6 4 6 4 -54.6639 177.4531 48.1228 -89.0735 36.35 165.2928 118.8784 -169.0893 -131.8741 -59.8417 -5.4311 66.6013 -49.7308 -169.1103 72.2332 76.2035 -45.904 -165.128 0.1637 -178.4406 -60.1586 -179.87 60.362 -134.8419 7.0968 136.6907 -4.0287 -0.5642 147.4957 -149.958 -1.8982 -159.8049 -39.0856 81.3149 -90.0157 30.7035 151.104 58.5424 179.2616 -60.3379 -152.8893 28.5793 138.4711 -40.0603 -10.4082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,8,9,11,7,6,5,4,2,3,1/E:(3,4)(12,13)/CRV:7.3,9.1,10.1,14.4/rA:28P4OOOO1O1NCCCC3CCCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7s8;s8;s4s6s9;s2;s3;s4;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639622 0.000000 1.672577 2.598845 0.000000 4.195278 4.090017 4.232244 0.000000 1.469921 2.602045 2.660257 5.586943 0.000000 5.011332 5.446724 5.274143 2.264041 6.108401 0.000000 1.748823 2.704714 2.612174 3.121676 2.751656 3.361750 0.000000 2.865574 4.133459 3.271219 3.733798 3.500097 3.149395 1.494112 0.000000 2.838404 3.665805 2.860193 2.329281 4.002405 2.459217 1.489620 1.536348 0.000000 4.063738 5.188672 4.738594 4.391255 4.464009 3.058226 2.544417 1.500461 2.658231 0.000000 4.002105 4.384351 4.161530 1.381681 5.229328 1.204323 2.509653 2.647099 1.502774 3.112932 0.000000 2.625015 1.448310 2.977113 3.140776 3.901759 4.955229 3.072302 4.461560 3.503338 5.526349 3.846555 0.000000 2.625677 3.338050 1.443788 5.591725 3.024635 6.707884 3.950225 4.523910 4.279964 5.972081 5.595853 3.886759 0.000000 5.540176 5.208617 5.650684 1.453399 6.909465 2.688118 4.432620 4.997751 3.695169 5.379152 2.413235 4.110954 6.976801 0.000000 3.066225 4.570004 3.146946 4.587297 3.430688 4.086393 2.259825 1.106739 2.262162 2.182893 3.564714 5.037401 4.163569 5.916089 0.000000 3.054317 3.862498 2.430655 2.593440 4.281827 3.181653 2.276132 2.298719 1.108375 3.588767 2.172171 3.559772 3.748864 3.985809 2.586872 0.000000 4.963405 6.155425 5.388985 4.888130 5.366813 3.222308 3.459007 2.157159 3.187189 1.098281 3.520333 6.397621 6.588199 5.791171 2.521614 3.952219 0.000000 4.390047 5.209176 5.199548 3.965146 4.950388 2.461325 2.723946 2.177522 2.815763 1.103540 2.744730 5.379761 6.529921 4.731365 3.113413 3.874688 1.765807 0.000000 4.217257 5.395379 5.123418 5.289539 4.256855 4.074046 2.984322 2.153837 3.517028 1.099695 4.093093 5.980003 6.221878 6.284486 2.565474 4.428321 1.783684 1.767452 0.000000 2.941043 2.112114 3.441785 2.242172 4.276764 4.005523 2.722055 4.050936 2.993324 4.925639 2.980987 1.101429 4.602713 3.145599 4.819686 3.281696 5.771868 4.610276 5.474828 0.000000 3.501331 1.994500 3.922519 3.894202 4.594741 5.804512 4.072767 5.506222 4.570316 6.490870 4.759021 1.099589 4.610949 4.588685 6.101923 4.637094 7.398743 6.257951 6.887475 1.802246 0.000000 2.870353 2.111296 2.559785 3.192399 4.212396 5.133648 3.397918 4.591381 3.479421 5.829590 3.952535 1.096839 3.366526 4.249723 5.009832 3.190155 6.584234 5.808087 6.381652 1.816982 1.803473 0.000000 2.997886 3.150957 2.087312 5.819260 3.443856 7.223089 4.482334 5.306646 4.889460 6.735942 6.056641 3.620470 1.097489 7.112383 5.096614 4.377914 7.432924 7.173515 6.984597 4.527342 4.117136 3.085954 0.000000 2.783142 3.732817 2.117156 6.332332 2.611455 7.207307 4.200651 4.647683 4.757599 5.994261 6.165368 4.589073 1.099733 7.747664 4.142036 4.387409 6.620255 6.657023 6.058784 5.271739 5.290274 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164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.50438 -18.81739 -18.79382 -18.79241 -18.77804 -18.73713 -14.03093 -10.04215 -9.96692 -9.96549 -9.95863 -9.95278 -9.94436 -9.88735 -6.48226 -4.69865 -4.69777 -4.69675 -1.04575 -1.01496 -0.96378 -0.95845 -0.92673 -0.91200 -0.70389 -0.69200 -0.65987 -0.64197 -0.62784 -0.57675 -0.52311 -0.51396 -0.49549 -0.47870 -0.46729 -0.44576 -0.42585 -0.42501 -0.41414 -0.40652 -0.40105 -0.39876 -0.39032 -0.37834 -0.36889 -0.36197 -0.35109 -0.32640 -0.32163 -0.31268 -0.30771 -0.29619 -0.27622 -0.26714 -0.26037 -0.25772 -0.25138 -0.24958 -0.22375 -0.06250 -0.01026 0.02822 0.03335 0.04412 0.05619 0.07477 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74220 1.22738 0.95293 1.02794 1.02861 0.16128 1.83341 1.83231 1.82983 0.16427 0.16483 0.16557 0.60928 0.58876 0.56382 0.21358 0.20001 0.28117 1.13232 0.85941 0.93164 0.95053 1.17785 1.13242 1.14208 0.41556 0.35928 0.38234 1.13230 0.85948 0.92697 0.94606 1.09458 1.18195 1.17734 0.36576 0.42969 0.42125 1.13235 0.85932 0.94796 0.88493 1.16768 1.13695 1.13532 0.36639 0.31877 0.32520 1.13252 0.85913 0.95789 0.99311 1.09658 1.11560 1.19088 0.38110 0.39963 0.47123 1.13245 0.85920 0.97519 0.83649 1.10934 1.15695 1.14516 0.23981 0.34382 0.39131 1.15967 0.83047 0.84308 0.92861 0.91006 0.97523 1.07389 0.17717 0.27780 0.34586 1.17438 0.81415 0.75319 0.53485 0.86745 0.86839 0.84822 0.13314 -0.02032 0.08645 1.17426 0.81408 0.74687 0.57143 0.81851 0.92961 0.88234 0.05027 0.12006 0.10086 1.17419 0.81432 0.72804 0.69746 0.91651 0.88137 0.94076 0.17798 0.14664 0.22685 1.17456 0.81385 0.80969 0.21762 0.90401 0.78273 0.78876 0.08231 0.08689 0.11595 1.17432 0.81429 0.74907 0.68866 0.86013 0.82089 0.96987 0.12699 0.12590 0.19480 1.17432 0.81437 0.74898 0.66703 0.76427 0.94763 0.93673 0.08410 0.17790 0.17989 1.17433 0.81432 0.75330 0.66517 0.82072 0.95877 0.87158 0.11353 0.19329 0.14186 0.51054 0.22630 0.50083 0.18710 0.50931 0.27081 0.50624 0.24356 0.50988 0.26144 0.50950 0.21572 0.51348 0.25293 0.51404 0.25161 0.51576 0.25210 0.51042 0.23264 0.51375 0.25246 0.51429 0.24442 0.51521 0.25062 0.51083 0.23842 -2.4308 -4.3281 -1.1805 5.1025 -99.9398 -87.7038 -83.7842 -4.9848 -10.1624 -5.8062 -9.4639 2.7721 6.6917 -4.9848 -10.1624 -5.8062 -66.0233 -47.2913 -40.1502 -27.6469 -76.0115 -21.6344 -27.0782 -24.1174 -13.7356 10.2200 -2569.9403 -1001.0531 -695.3043 31.3874 39.5595 27.1681 138.4892 112.8649 141.8998 -597.4124 -489.7463 -266.8484 42.1868 43.9282 16.8904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,8,9,11,7,6,5,4,2,3,1/E:(3,4)(12,13)/CRV:7.3,9.1,10.1,14.4/rA:28P4OOOO1O1NCCCC3CCCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7s8;s8;s4s6s9;s2;s3;s4;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.721159 0.000000 1.737880 2.775354 0.000000 4.934415 6.194305 4.561762 0.000000 1.589950 2.744251 2.823398 5.769932 0.000000 4.653764 5.343460 4.715846 2.334823 5.831273 0.000000 1.777581 2.725496 2.660892 3.691021 2.912982 3.004416 0.000000 2.845916 3.878686 3.924727 3.702555 3.317307 3.194835 1.508225 0.000000 2.848644 4.154342 3.186732 2.357887 3.631611 2.470623 1.509828 1.539254 0.000000 4.076069 4.669823 5.219551 4.350014 4.610910 3.199537 2.577198 1.513158 2.694078 0.000000 4.067649 5.122422 4.036344 1.398504 5.072357 1.250205 2.553459 2.660537 1.500287 3.182118 0.000000 2.767656 1.486620 3.258959 6.208931 4.112755 4.978846 3.108392 4.425248 4.501170 4.944817 5.064909 0.000000 2.757696 3.591171 1.482869 5.692584 3.238503 6.141373 4.061071 5.202237 4.495115 6.574224 5.382923 4.226012 0.000000 6.267914 7.378200 5.765988 1.483419 7.213210 2.743448 4.943889 4.979911 3.736828 5.337747 2.437288 7.167723 6.874098 0.000000 2.917995 4.101717 4.153569 4.352449 2.816710 4.236065 2.214910 1.100851 2.214978 2.228221 3.539875 4.959885 5.217295 5.721172 0.000000 2.973747 4.547601 3.030904 2.423910 3.437927 3.356880 2.247560 2.254502 1.095891 3.588305 2.186056 5.091036 4.088104 3.905907 2.461401 0.000000 4.951885 5.700318 6.043293 4.498144 5.282422 3.662629 3.486313 2.159378 3.207056 1.105660 3.566098 6.040481 7.353420 5.399202 2.575724 3.942070 0.000000 4.409892 4.836231 5.322912 4.106610 5.252797 2.447635 2.728080 2.166584 2.842384 1.101394 2.833563 4.775798 6.765186 4.869857 3.128022 3.885838 1.796451 0.000000 4.213351 4.482877 5.599258 5.401936 4.626462 4.109928 3.015010 2.155122 3.546966 1.104597 4.180284 4.821616 6.896530 6.405545 2.581764 4.398899 1.788698 1.794338 0.000000 2.942769 2.138826 3.477382 5.508168 4.392330 4.016380 2.605129 3.845040 3.915403 4.163019 4.271667 1.103390 4.706868 6.377556 4.574937 4.683851 5.256765 3.829076 4.140117 0.000000 3.645337 2.057446 4.285134 7.231984 4.792006 5.830288 4.023740 5.196873 5.472636 5.523174 6.030513 1.100188 5.111166 8.154795 5.685377 6.105303 6.625131 5.355151 5.204229 1.816019 0.000000 3.115040 2.136703 2.992553 6.250883 4.518565 5.228132 3.613625 5.066444 4.824003 5.732833 5.263729 1.104345 3.776846 7.132103 5.613294 5.286003 6.804995 5.495293 5.752499 1.810068 1.811145 0.000000 3.136294 3.428143 2.137193 6.603897 3.648757 6.779128 4.599636 5.845984 5.293618 7.125614 6.161900 3.981468 1.104714 7.740250 5.884097 5.029178 7.992168 7.281241 7.315195 4.683571 4.704604 3.425239 0.000000 2.899807 3.957027 2.141059 5.987717 2.799050 6.629524 4.326028 5.219460 4.657931 6.668936 5.742693 4.886839 1.104584 7.277261 5.003724 4.083582 7.354381 7.028184 6.960248 5.363702 5.725386 4.620345 1.808786 0.000000 3.642717 4.528083 2.060046 5.567474 4.202751 6.275514 4.656466 5.790045 4.828867 7.162444 5.489329 4.942881 1.100093 6.610798 5.884551 4.330635 7.891454 7.261574 7.610015 5.321322 5.874782 4.337803 1.807871 1.811412 0.000000 6.332986 7.261983 5.670424 2.130962 7.461269 2.724631 5.067885 5.387131 4.103215 5.727778 2.726775 6.852442 6.778165 1.102775 6.228082 4.376441 5.960161 5.111820 6.731281 6.067077 7.816684 6.702858 7.546983 7.335710 6.454728 0.000000 6.898529 8.136726 6.257827 2.058864 7.717317 3.807974 5.726117 5.719590 4.414513 6.201936 3.316360 8.017528 7.202814 1.098594 6.328862 4.332398 6.176603 5.842233 7.287296 7.299533 9.041593 7.914284 8.134856 7.535101 6.818720 1.816882 0.000000 6.778757 7.813924 6.510962 2.132835 7.698651 2.731023 5.270767 5.076275 4.089439 5.130303 2.730414 7.573643 7.715843 1.103029 5.857777 4.428746 5.041275 4.596207 6.200872 6.682367 8.494196 7.664677 8.559353 8.088778 7.549648 1.797858 1.816981 0.000000 0.8325538 0.3684024 0.3258391 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= 173 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6188 LenP2D= 19830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.56D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1045.73977039905 -1045.51096782043 0.228802578621 -1045.99728274656 -0.486314926135 -1046.14811934226 -0.150836595692 -1046.20991444782 -0.061795105569 -1046.21637242119 -0.006457973363 -1046.21779559168 -0.001423170492 -1046.21803987118 -0.000244279499 -1046.21805461175 -0.000014740572 -1046.21805647390 -0.000001862149 -1046.21810437129 -0.000047897391 -1046.21810418664 0.000000184647 -1046.21810460483 -0.000000418188 -1046.21810467020 -0.000000065368 -1046.21810468839 -0.000000018186 -1046.21810468912 -0.000000000730 -1046.21810468933 -0.000000000216 -1046.21810468935 -0.000000000023 -1046.21810469 18 1.043239237229e+03 -4.766488576240e+03 1.525407199016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.56361389e-01 -1.70281041e+00 -4.64437766e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.085767634 -0.031120389 0.003941706 0.009830476 -0.006086638 0.024780094 -0.010074541 -0.012643775 -0.016986451 0.014122783 -0.009780545 -0.002389391 0.092321721 0.086683692 -0.016200899 -0.055665047 0.042719416 -0.002793882 0.004661361 -0.000953432 0.006033909 -0.006982419 -0.003942172 -0.005802909 -0.009878574 0.003258110 -0.012312988 -0.006619555 0.010166875 0.008958892 0.045485214 -0.030830175 -0.005377025 -0.002952993 -0.011865139 0.023937749 0.005138333 -0.015479617 -0.017002285 -0.001685483 -0.006706112 0.003071544 0.002525711 -0.006557529 0.005848604 0.006647217 0.007898223 0.004182783 -0.001446404 0.000104872 -0.004601916 0.001972517 -0.001996320 -0.001554231 0.003913323 0.002111771 -0.001974762 0.000253727 -0.002200835 -0.001988368 -0.004316942 -0.005143874 0.000751132 -0.002584163 -0.002788209 -0.003536071 0.005723376 -0.002549821 0.001575236 0.002329088 0.001917860 0.000763791 0.006017741 -0.002796501 -0.002276255 -0.003895047 0.001373638 0.006069294 -0.004208430 -0.003019312 0.004816740 -0.004865355 0.000225940 0.000065958 0.092321721 0.020922721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.25661034268 -1046.25663250153 -0.000022158852 -1046.25663123052 0.000001271012 -1046.25663287992 -0.000001649400 -1046.25663288662 -0.000000006697 -1046.25663292138 -0.000000034766 -1046.25663292286 -0.000000001482 -1046.25663292293 -0.000000000064 -1046.25663292295 -0.000000000019 -1046.25663292294 0.000000000008 -1046.25663292 10 1.042020229124e+03 -4.669740580336e+03 1.478103595524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.506197 -18.818715 -18.797051 -18.792647 -18.771101 -18.747700 -14.037983 -10.040329 -9.970418 -9.969324 -9.958340 -9.954559 -9.946078 -9.896043 -6.476297 -4.693041 -4.692274 -4.691775 -1.018663 -0.971662 -0.941872 -0.931188 -0.909923 -0.878124 -0.697200 -0.686363 -0.656576 -0.632474 -0.623537 -0.574941 -0.523894 -0.505856 -0.487084 -0.465735 -0.454068 -0.433970 -0.418362 -0.413540 -0.406144 -0.398709 -0.397095 -0.388568 -0.387674 -0.379476 -0.363813 -0.361109 -0.345130 -0.322341 -0.317287 -0.315983 -0.305045 -0.288889 -0.268389 -0.265119 -0.253520 -0.251370 -0.239984 -0.239012 -0.225338 -0.070952 -0.049808 0.003826 0.019473 0.033761 0.046359 0.066035 0.078394 0.087986 0.095600 0.100458 0.107158 0.115432 0.122478 0.135710 0.139134 0.148791 0.157586 0.163783 0.166176 0.170112 0.173920 0.178061 0.183543 0.188113 0.201227 0.210599 0.222909 0.226159 0.237804 0.241064 0.249220 0.250932 0.259267 0.274259 0.284347 0.289269 0.300871 0.312402 0.330017 0.330702 0.351140 0.360671 0.371995 0.382721 0.406035 0.433036 0.446522 0.458385 0.477340 0.502677 0.511970 0.516351 0.535073 0.575067 0.606465 0.647353 0.662436 0.665924 0.696414 0.709086 0.711030 0.749813 0.753309 0.772156 0.798124 0.818107 0.820544 0.829681 0.843671 0.850436 0.888138 0.898380 0.914713 0.945561 0.963889 0.976625 1.009628 1.013570 1.026750 1.036289 1.041285 1.049581 1.076298 1.081571 1.096930 1.109547 1.115287 1.130393 1.156999 1.200511 1.240571 1.336835 1.409323 1.513957 1.569120 1.638976 1.708649 1.733391 4.646030 4.707712 4.716106 6.221411 22.339634 22.483500 22.493315 22.511567 22.513487 22.596961 22.632931 31.467103 41.437827 41.485879 41.489109 41.529458 41.544916 166.581436 106.133173 29.116024 29.118011 29.117781 29.116912 29.118885 22.046486 15.957010 15.955961 15.958390 15.958492 15.959405 15.958935 15.956009 15.607905 14.674933 14.671506 14.675807 2.485367 2.444539 2.793345 2.681328 1.925929 2.779102 1.778603 1.581367 1.667047 1.674753 1.719023 1.719225 1.555227 1.888034 1.526824 1.655592 1.679630 1.318615 1.942962 1.476542 1.349871 1.196517 1.269371 1.412577 1.349298 1.316796 2.041627 1.440464 1.398111 1.496842 2.099427 1.993789 1.756757 2.080340 2.220339 2.102198 2.223912 2.117098 2.309824 2.416325 2.023953 2.464451 3.083021 2.462069 2.429286 2.028386 2.228513 1.981386 2.152321 1.341369 1.721128 1.437361 1.168833 1.526664 1.349548 1.602766 1.758637 1.754765 1.239546 1.055795 1.059133 1.219384 1.272401 1.341676 1.106483 1.449006 1.914601 1.250993 1.338897 1.283252 1.729856 1.436511 1.428018 1.335647 1.394273 1.802766 1.688719 1.699274 1.982803 1.881912 2.332951 2.173276 2.019344 2.147772 2.001087 2.188558 2.136515 1.825834 2.431980 2.023348 2.216332 2.391862 2.656215 2.330973 2.191051 2.349048 2.438399 2.382528 2.402983 2.416410 2.533142 2.607860 2.542787 2.737036 2.578653 2.665654 2.744838 2.723189 2.762842 2.852528 2.943210 2.733445 3.013109 2.857118 2.826067 2.925751 2.956581 2.862451 2.743795 2.718258 2.855760 2.525934 2.644815 2.735842 2.617166 2.650112 2.704397 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-46.6485 -590.0141 -618.6007 -289.8676 11.4373 3.0866 -32.9953 0 -1046.2566329 4.779E-9 3.632E-5 0.6431974,3.7961742,-4.4393716,-5.3715142,7.1701609,2.3281528 C01 [X(C7H14N1O5P1)] -1.0170222 -0.9831985 0.1892705 @ -0.000013746 -0.000105161 0.000112605 -0.000021139 -0.000015686 -0.000010820 0.000046250 0.000064500 -0.000027661 0.000013594 0.000016833 0.000001171 0.000039628 0.000036169 -0.000106878 0.000007683 0.000033468 0.000002880 -0.000109299 -0.000016125 -0.000094856 0.000016937 0.000050394 -0.000069800 0.000066019 0.000011762 0.000130953 -0.000000896 -0.000023060 0.000011163 -0.000028340 -0.000059615 -0.000019774 0.000003362 0.000032095 0.000040080 -0.000033672 -0.000014746 0.000019212 -0.000009342 0.000014119 0.000005901 0.000014997 -0.000008851 0.000017919 -0.000002152 0.000014910 -0.000005899 -0.000001395 0.000008667 0.000001705 0.000005154 -0.000000203 0.000000743 0.000009604 0.000003682 0.000001009 0.000005771 -0.000025426 -0.000005253 0.000009759 -0.000008990 -0.000001769 0.000000857 -0.000004304 -0.000001801 -0.000001736 -0.000008922 0.000001150 -0.000002260 -0.000002054 -0.000000892 -0.000000686 -0.000007126 -0.000005890 -0.000000454 0.000005030 0.000004097 -0.000004180 0.000004446 0.000003811 -0.000010318 0.000004193 -0.000003105 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,8,9,11,7,6,5,4,2,3,1/E:(3,4)(12,13)/CRV:7.3,9.1,10.1,14.4/rA:28P4OOOO1O1NCCCC3CCCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7s8;s8;s4s6s9;s2;s3;s4;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000282861 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H14NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.0523609999999 0 1 AuxInfo=1/0/N:10,14,12,13,8,9,11,7,6,5,4,2,3,1/E:(3,4)(12,13)/CRV:7.3,9.1,10.1,14.4/rA:28P4OOOO1O1NCCCC3CCCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7s8;s8;s4s6s9;s2;s3;s4;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9864.inp" -scrdir="/scratch/" chk=000282861-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 000282861 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000050 0.039891 0.016832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.780941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.3600965185 176 404 176 59 59 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,8,9,11,7,6,5,4,2,3,1/E:(3,4)(12,13)/CRV:7.3,9.1,10.1,14.4/rA:28P4OOOO1O1NCCCC3CCCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7s8;s8;s4s6s9;s2;s3;s4;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.721159 0.000000 1.737881 2.775355 0.000000 4.934415 6.194304 4.561762 0.000000 1.589949 2.744251 2.823398 5.769932 0.000000 4.653764 5.343460 4.715847 2.334823 5.831273 0.000000 1.777580 2.725496 2.660892 3.691020 2.912982 3.004416 0.000000 2.845915 3.878687 3.924728 3.702555 3.317307 3.194835 1.508225 0.000000 2.848644 4.154343 3.186732 2.357886 3.631611 2.470623 1.509829 1.539255 0.000000 4.076068 4.669823 5.219552 4.350013 4.610909 3.199537 2.577198 1.513158 2.694078 0.000000 4.067649 5.122423 4.036344 1.398503 5.072358 1.250205 2.553459 2.660537 1.500287 3.182118 0.000000 2.767656 1.486620 3.258959 6.208930 4.112756 4.978846 3.108392 4.425248 4.501170 4.944817 5.064908 0.000000 2.757697 3.591171 1.482869 5.692583 3.238503 6.141373 4.061071 5.202237 4.495115 6.574224 5.382923 4.226012 0.000000 6.267914 7.378200 5.765988 1.483419 7.213210 2.743448 4.943889 4.979912 3.736828 5.337748 2.437288 7.167723 6.874098 0.000000 2.917995 4.101717 4.153569 4.352449 2.816710 4.236065 2.214909 1.100851 2.214978 2.228221 3.539875 4.959885 5.217295 5.721173 0.000000 2.973747 4.547601 3.030904 2.423910 3.437927 3.356881 2.247560 2.254502 1.095891 3.588305 2.186056 5.091035 4.088103 3.905908 2.461401 0.000000 4.951885 5.700318 6.043293 4.498144 5.282422 3.662628 3.486313 2.159378 3.207056 1.105659 3.566097 6.040481 7.353420 5.399202 2.575724 3.942070 0.000000 4.409892 4.836230 5.322913 4.106610 5.252796 2.447635 2.728080 2.166584 2.842384 1.101394 2.833563 4.775798 6.765186 4.869858 3.128022 3.885838 1.796451 0.000000 4.213350 4.482877 5.599258 5.401936 4.626462 4.109927 3.015011 2.155122 3.546966 1.104597 4.180283 4.821616 6.896530 6.405545 2.581764 4.398898 1.788698 1.794338 0.000000 2.942769 2.138826 3.477382 5.508168 4.392330 4.016380 2.605129 3.845041 3.915403 4.163019 4.271667 1.103390 4.706868 6.377556 4.574936 4.683851 5.256765 3.829077 4.140118 0.000000 3.645337 2.057445 4.285133 7.231984 4.792005 5.830288 4.023739 5.196873 5.472636 5.523174 6.030513 1.100188 5.111166 8.154795 5.685376 6.105302 6.625131 5.355150 5.204230 1.816019 0.000000 3.115040 2.136703 2.992553 6.250882 4.518565 5.228132 3.613625 5.066444 4.824003 5.732833 5.263729 1.104345 3.776846 7.132103 5.613293 5.286002 6.804995 5.495293 5.752499 1.810068 1.811144 0.000000 3.136294 3.428143 2.137192 6.603897 3.648757 6.779128 4.599636 5.845984 5.293618 7.125613 6.161900 3.981467 1.104714 7.740250 5.884096 5.029177 7.992168 7.281240 7.315195 4.683570 4.704603 3.425238 0.000000 2.899808 3.957028 2.141059 5.987716 2.799051 6.629524 4.326028 5.219461 4.657932 6.668936 5.742693 4.886839 1.104584 7.277261 5.003724 4.083582 7.354382 7.028184 6.960248 5.363702 5.725385 4.620344 1.808786 0.000000 3.642717 4.528083 2.060045 5.567473 4.202751 6.275514 4.656465 5.790045 4.828867 7.162443 5.489329 4.942880 1.100093 6.610798 5.884551 4.330634 7.891454 7.261573 7.610015 5.321321 5.874781 4.337802 1.807870 1.811412 0.000000 6.332986 7.261983 5.670425 2.130962 7.461270 2.724631 5.067885 5.387131 4.103215 5.727778 2.726775 6.852441 6.778164 1.102775 6.228082 4.376441 5.960161 5.111820 6.731281 6.067077 7.816684 6.702859 7.546983 7.335711 6.454728 0.000000 6.898529 8.136726 6.257827 2.058865 7.717318 3.807974 5.726117 5.719590 4.414513 6.201937 3.316360 8.017528 7.202814 1.098594 6.328863 4.332399 6.176603 5.842233 7.287296 7.299533 9.041593 7.914284 8.134856 7.535102 6.818720 1.816882 0.000000 6.778757 7.813924 6.510963 2.132835 7.698652 2.731023 5.270767 5.076275 4.089439 5.130303 2.730414 7.573643 7.715843 1.103030 5.857778 4.428746 5.041275 4.596207 6.200872 6.682367 8.494196 7.664677 8.559353 8.088779 7.549648 1.797857 1.816982 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,8,9,11,7,6,5,4,2,3,1/E:(3,4)(12,13)/CRV:7.3,9.1,10.1,14.4/rA:28P4OOOO1O1NCCCC3CCCHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7s8;s8;s4s6s9;s2;s3;s4;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8325537 0.3684023 0.3258391 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= 6786 NPrTT= 33746 LenC2= 6188 LenP2D= 19830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.56D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1045.76572593634 -1045.30372742241 0.461998513932 -1045.91938201710 -0.615654594688 -1046.14592670544 -0.226544688344 -1046.23942937628 -0.093502670836 -1046.25114048400 -0.011711107715 -1046.25580121135 -0.004660727354 -1046.25641881077 -0.000617599421 -1046.25652483205 -0.000106021277 -1046.25653265289 -0.000007820844 -1046.25669670219 -0.000164049296 -1046.25669220617 0.000004496014 -1046.25669740792 -0.000005201743 -1046.25669743000 -0.000000022083 -1046.25669749681 -0.000000066806 -1046.25669750065 -0.000000003846 -1046.25669750115 -0.000000000502 -1046.25669750119 -0.000000000032 -1046.25669750122 -0.000000000031 -1046.25669750 19 1.042020017979e+03 -4.669740169740e+03 1.478103357741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094545. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.93D-15 1.15D-09 XBig12= 1.47D+02 4.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.93D-15 1.15D-09 XBig12= 5.52D+01 2.59D+00. 84 vectors produced by pass 2 Test12= 7.93D-15 1.15D-09 XBig12= 2.33D-01 6.71D-02. 84 vectors produced by pass 3 Test12= 7.93D-15 1.15D-09 XBig12= 7.65D-05 8.33D-04. 55 vectors produced by pass 4 Test12= 7.93D-15 1.15D-09 XBig12= 7.65D-09 1.06D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.15D-09 XBig12= 1.19D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.15D-09 XBig12= 2.68D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.545 3.301 124.413 -0.249 -1.321 108.783 204.699 16.984 204.357 13.183 -11.030 215.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.800S 2018-03-26T11:27:17.000+02:00 -76.50620 -18.81871 -18.79705 -18.79267 -18.77111 -18.74771 -14.03799 -10.04033 -9.97042 -9.96933 -9.95834 -9.95455 -9.94608 -9.89604 -6.47630 -4.69304 -4.69228 -4.69178 -1.01866 -0.97166 -0.94187 -0.93119 -0.90992 -0.87813 -0.69720 -0.68636 -0.65658 -0.63248 -0.62354 -0.57494 -0.52389 -0.50585 -0.48709 -0.46574 -0.45407 -0.43397 -0.41836 -0.41354 -0.40614 -0.39871 -0.39710 -0.38857 -0.38767 -0.37948 -0.36382 -0.36111 -0.34513 -0.32234 -0.31729 -0.31599 -0.30505 -0.28889 -0.26839 -0.26512 -0.25353 -0.25138 -0.23999 -0.23902 -0.22534 -0.07095 -0.04982 0.00380 0.01945 0.03376 0.04633 0.06604 0.07838 0.08798 0.09558 0.10045 0.10716 0.11543 0.12248 0.13572 0.13913 0.14880 0.15758 0.16378 0.16617 0.17013 0.17392 0.17805 0.18354 0.18812 0.20123 0.21061 0.22291 0.22616 0.23781 0.24107 0.24923 0.25093 0.25927 0.27422 0.28434 0.28927 0.30088 0.31240 0.33002 0.33070 0.35112 0.36064 0.37194 0.38273 0.40605 0.43298 0.44652 0.45836 0.47736 0.50265 0.51197 0.51634 0.53505 0.57509 0.60647 0.64734 0.66243 0.66591 0.69639 0.70907 0.71104 0.74979 0.75333 0.77213 0.79814 0.81813 0.82055 0.82970 0.84366 0.85036 0.88813 0.89837 0.91469 0.94556 0.96389 0.97661 1.00962 1.01355 1.02675 1.03628 1.04128 1.04958 1.07629 1.08157 1.09692 1.10955 1.11529 1.13038 1.15698 1.20050 1.24057 1.33684 1.40932 1.51395 1.56909 1.63897 1.70861 1.73339 4.64603 4.70770 4.71611 6.22141 22.33963 22.48351 22.49332 22.51157 22.51348 22.59696 22.63293 31.46710 41.43782 41.48588 41.48910 41.52945 41.54491 166.58143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 1.355271 -0.489450 -0.512819 -0.271503 -0.603891 -0.230230 -0.517773 -0.069313 -0.227273 -0.712704 0.266523 -0.485499 -0.484933 -0.501968 0.296321 0.291474 0.214638 0.271046 0.229900 0.265698 0.236841 0.230123 0.232597 0.251419 0.240523 0.245935 0.237134 0.241911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P O O O O O N C C C C C C C 1.355271 -0.489450 -0.512819 -0.271503 -0.603891 -0.230230 -0.517773 0.227009 0.064201 0.002881 0.266523 0.247163 0.239606 0.223012 0.00000 1.06708151e+00 8.48314138e-01 4.22121421e-01 1.38544545e+02 3.30054405e+00 1.24413194e+02 -2.48813837e-01 -1.32092893e+00 1.08783376e+02 0.0010 0.0011 0.0017 4.5787 9.6883 13.3056 24.3373 41.6674 60.3160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3225 41.5674 60.3072 63.0098 78.3426 87.8027 96.0642 105.4414 127.0693 138.2762 161.3152 174.3086 177.8627 198.2274 216.5749 249.9676 262.5281 278.6495 329.3854 337.9614 401.6014 409.4555 440.7181 450.4476 545.7858 636.4738 672.4270 690.0144 739.9972 765.2329 833.2852 849.9466 946.8748 957.9953 969.8850 1003.8126 1025.7737 1047.1223 1051.4956 1114.0046 1116.2475 1117.0887 1117.6349 1131.2474 1133.9595 1145.5477 1150.3288 1153.6429 1247.0583 1364.9926 1391.2296 1404.0661 1422.9412 1425.0681 1427.5498 1452.6499 1457.3449 1461.0252 1462.8057 1468.0115 1475.0161 1478.3524 1481.1829 1651.6617 2985.4266 2990.7375 2992.3833 3006.0768 3074.4022 3081.4249 3086.9102 3097.1590 3108.3711 3118.1607 3128.3612 3130.9110 3131.5909 3152.5487 4.7244 4.3755 3.2086 3.6440 3.0955 1.2295 1.1749 2.0880 1.2435 3.7222 3.9249 3.3698 4.7176 2.1754 1.5297 5.6118 5.2748 4.2500 4.3915 7.1459 5.7931 5.1837 6.0168 4.3342 8.1203 9.7440 5.5153 9.4507 6.3251 3.6111 5.1341 4.4260 6.7293 11.3766 9.6037 2.8100 1.4783 1.5899 5.7750 1.2684 1.2997 1.2819 2.2799 1.2910 1.3113 1.5162 1.4765 1.9502 1.7404 1.3654 1.6742 1.4952 1.1223 1.2315 1.1200 1.0498 1.0506 1.0507 1.0509 1.0683 1.0529 1.0520 1.0527 9.5732 1.0296 1.0287 1.0367 1.0296 1.0888 1.0986 1.1054 1.1053 1.1046 1.0992 1.1035 1.1043 1.0903 1.1048 0.0015 0.0045 0.0069 0.0085 0.0112 0.0056 0.0064 0.0137 0.0118 0.0419 0.0602 0.0603 0.0879 0.0504 0.0423 0.2066 0.2142 0.1944 0.2807 0.4809 0.5505 0.5120 0.6885 0.5181 1.4252 2.3257 1.4693 2.6511 2.0407 1.2459 2.1004 1.8838 3.5547 6.1516 5.3227 1.6683 0.9165 1.0271 3.7620 0.9274 0.9542 0.9425 1.6779 0.9734 0.9935 1.1723 1.1512 1.5293 1.5947 1.4989 1.9092 1.7367 1.3388 1.4735 1.3448 1.3052 1.3146 1.3214 1.3249 1.3565 1.3496 1.3546 1.3607 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