Gaussian 09 GINC-KIMIK2029 CBGUSER 000232379 EM64L-G09RevD.01 20-Dec-2017 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 269.4587999999999 0 1 AuxInfo=1/0/N:10,11,7,8,14,9,12,6,13,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23BrClOO1NC3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s6;s3;s7;s8;s1s10s11;s3s4s5;s2s9;s7;s8;s5;s9;s9;s10;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2980.inp" -scrdir="/scratch/" chk=000232379.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 000232379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 14 14 12 14 9 13 13 6 13 17 7 8 10 15 11 16 14 18 19 12 20 12 21 22 23 1.9076 1.784 1.4672 1.3875 1.2108 1.4294 1.3982 1.026 1.4111 1.4064 1.3947 1.0882 1.3948 1.0966 1.5153 1.1062 1.1065 1.3978 1.0922 1.3978 1.0927 1.1076 1.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 13 5 5 7 6 6 10 6 6 11 3 3 3 14 14 18 7 7 12 8 8 12 1 1 10 3 3 4 2 2 2 9 9 22 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 13 17 17 7 8 8 10 15 15 11 16 16 14 18 19 18 19 19 12 20 20 12 21 21 10 11 11 4 5 5 9 22 23 22 23 23 115.1732 124.5618 117.8578 117.5758 117.1664 122.1913 120.6422 119.445 120.9969 119.5581 119.4511 120.6551 119.8937 102.7957 108.2451 108.1186 113.2506 114.0068 109.9284 119.5383 119.75 120.7117 119.638 119.6167 120.7453 119.3008 119.4138 121.2853 123.3707 106.7864 129.8408 109.2144 108.2875 107.5565 111.5722 111.3846 108.6957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 13 13 17 17 6 6 17 17 5 5 8 8 5 5 7 7 6 6 15 15 6 6 16 16 3 3 3 18 18 18 19 19 19 7 7 20 20 8 8 21 21 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 13 13 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 14 18 19 4 5 7 8 7 8 3 4 3 4 10 15 10 15 11 16 11 16 12 20 12 20 12 21 12 21 2 22 23 2 22 23 2 22 23 1 11 1 11 1 10 1 10 179.9108 59.8377 -59.2062 -4.0238 176.4642 179.7427 -0.3569 0.5415 -179.5581 178.7623 -0.707 -2.0344 178.4963 179.8412 -0.218 -0.0609 179.8799 -179.8325 0.2693 0.0646 -179.8336 -0.0007 179.9857 -179.9424 0.044 -0.0066 -179.9868 179.8924 -0.0878 70.2246 -170.0979 -48.4304 -173.2232 -53.5457 68.1218 -46.5353 73.1422 -165.1903 -179.9579 0.0592 0.0558 -179.9271 179.9615 -0.0556 -0.0585 179.9244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 5565 NPrTT= 27566 LenC2= 4944 LenP2D= 16384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 6.60D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00541 0.00802 0.01303 0.01505 0.01715 0.01777 0.01856 0.01991 0.02048 0.02079 0.02113 0.02118 0.02129 0.02138 0.02141 0.04449 0.05350 0.05700 0.05968 0.06731 0.11040 0.13444 0.14973 0.15796 0.16000 0.16000 0.16000 0.16017 0.16064 0.18070 0.20049 0.21459 0.22054 0.22208 0.23006 0.23080 0.24218 0.24799 0.25000 0.25470 0.26712 0.31463 0.32625 0.32839 0.32966 0.33023 0.33290 0.34496 0.34566 0.34724 0.35149 0.36680 0.40906 0.41555 0.43348 0.44063 0.44819 0.45455 0.46068 0.46971 0.48300 0.53064 0.86688 RFO step: Lambda=-3.12953981D-06. 1 2 3 0.00212558 0.00000314 0.00000000 0.00000291 0.00000229 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.71205 3.56096 2.79408 2.66840 2.37436 2.68393 2.61323 1.93274 2.68363 2.68282 2.66307 2.07274 2.66649 2.06322 2.86319 2.09417 2.08600 2.66457 2.06618 2.66233 2.06662 2.07968 2.07767 2.00203 2.22535 2.05291 2.00489 2.05159 2.14354 2.08805 2.10544 2.09774 2.08001 2.08915 2.09183 2.10221 1.87878 1.90308 1.91368 1.91741 1.96011 1.89023 2.07776 2.09768 2.10775 2.09323 2.08806 2.10190 2.08411 2.08633 2.11274 2.16342 1.87945 2.24032 1.94825 1.84345 1.84774 1.92988 1.95534 1.93461 3.13703 1.05771 -1.00911 -0.06400 3.08042 3.14065 -0.00138 0.00895 -3.13308 3.12058 -0.01803 -0.03068 3.11390 3.14022 -0.00225 -0.00095 3.13977 -3.13954 0.00438 0.00160 -3.13766 -0.00058 3.14093 -3.14131 0.00021 -0.00072 -3.14153 3.13852 -0.00228 1.20727 -3.02912 -0.86160 -3.00577 -0.95897 1.20855 -0.90086 1.14594 -2.96973 -3.14101 0.00148 0.00066 -3.14004 -3.14152 -0.00083 -0.00072 3.13997 0.00003 0.00015 -0.00019 -0.00030 -0.00115 0.00039 0.00021 -0.00014 0.00005 0.00006 0.00013 -0.00001 0.00009 -0.00005 0.00001 -0.00002 0.00009 0.00012 0.00006 0.00023 0.00003 -0.00006 0.00002 0.00010 -0.00001 -0.00004 0.00005 -0.00014 0.00011 0.00004 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00003 -0.00012 0.00001 0.00011 0.00007 -0.00005 -0.00001 0.00012 -0.00006 -0.00006 0.00007 -0.00003 -0.00004 0.00008 0.00008 -0.00016 0.00021 -0.00033 0.00012 -0.00009 0.00004 0.00011 0.00002 -0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00080 0.00024 -0.00003 -0.00030 -0.00001 0.00014 -0.00006 0.00007 -0.00010 0.00008 0.00000 0.00007 0.00003 0.00030 -0.00008 0.00002 0.00012 0.00003 0.00015 0.00001 0.00001 0.00004 0.00030 -0.00060 0.00024 0.00036 0.00022 -0.00030 0.00008 -0.00010 0.00005 0.00005 -0.00002 0.00005 -0.00003 -0.00014 -0.00011 -0.00003 0.00026 -0.00014 0.00014 0.00015 -0.00007 -0.00008 0.00010 -0.00006 -0.00004 0.00010 0.00010 -0.00020 0.00048 -0.00014 -0.00031 0.00029 0.00050 0.00065 -0.00019 -0.00061 -0.00058 -0.00004 -0.00022 -0.00031 -0.00003 0.00013 -0.00008 -0.00011 -0.00002 -0.00005 -0.00015 0.00002 -0.00020 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00076 0.00144 0.00014 0.00070 0.00138 0.00008 0.00097 0.00165 0.00035 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00066 -0.00079 -0.00078 -0.00130 0.00109 0.00048 -0.00027 -0.00001 0.00011 0.00017 -0.00009 0.00005 -0.00015 -0.00014 -0.00001 0.00028 0.00011 0.00013 0.00037 0.00006 -0.00016 0.00010 0.00037 0.00019 -0.00043 0.00024 -0.00073 0.00062 0.00012 -0.00027 0.00016 0.00011 -0.00005 0.00020 -0.00016 -0.00070 -0.00005 0.00075 0.00047 -0.00037 -0.00009 0.00049 -0.00026 -0.00023 0.00024 -0.00008 -0.00016 0.00027 0.00027 -0.00054 0.00052 -0.00130 0.00078 -0.00058 -0.00002 0.00068 0.00015 0.00012 -0.00035 0.00053 0.00039 0.00009 -0.00051 -0.00005 0.00005 0.00004 0.00011 0.00011 -0.00081 -0.00032 -0.00088 -0.00039 -0.00003 -0.00004 -0.00003 -0.00003 0.00003 0.00008 0.00003 0.00007 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00006 0.00002 0.00157 0.00127 0.00101 0.00136 0.00106 0.00080 0.00133 0.00103 0.00077 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00000 -0.00003 -0.00008 -0.00012 -0.00014 -0.00055 -0.00081 -0.00160 0.00107 0.00061 -0.00033 0.00005 0.00002 0.00024 -0.00010 0.00012 -0.00011 0.00016 -0.00009 0.00030 0.00023 0.00016 0.00052 0.00008 -0.00015 0.00013 0.00067 -0.00041 -0.00019 0.00060 -0.00052 0.00032 0.00019 -0.00037 0.00021 0.00016 -0.00007 0.00025 -0.00018 -0.00083 -0.00016 0.00072 0.00074 -0.00051 0.00005 0.00064 -0.00033 -0.00031 0.00034 -0.00014 -0.00020 0.00037 0.00037 -0.00074 0.00099 -0.00145 0.00046 -0.00029 0.00048 0.00134 -0.00003 -0.00048 -0.00092 0.00049 0.00017 -0.00022 -0.00053 0.00009 -0.00003 -0.00007 0.00009 0.00006 -0.00096 -0.00030 -0.00108 -0.00043 -0.00006 -0.00007 -0.00003 -0.00004 0.00007 0.00008 0.00003 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00004 0.00232 0.00271 0.00115 0.00206 0.00245 0.00088 0.00230 0.00269 0.00112 -0.00004 0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00008 3.71193 3.56082 2.79353 2.66759 2.37276 2.68501 2.61385 1.93241 2.68369 2.68284 2.66331 2.07264 2.66661 2.06311 2.86335 2.09408 2.08630 2.66480 2.06634 2.66284 2.06669 2.07953 2.07780 2.00271 2.22494 2.05272 2.00549 2.05107 2.14386 2.08825 2.10507 2.09796 2.08016 2.08908 2.09208 2.10202 1.87795 1.90292 1.91440 1.91815 1.95960 1.89028 2.07840 2.09735 2.10744 2.09357 2.08792 2.10170 2.08448 2.08670 2.11200 2.16440 1.87799 2.24078 1.94796 1.84393 1.84907 1.92985 1.95485 1.93370 3.13752 1.05788 -1.00932 -0.06453 3.08050 3.14062 -0.00145 0.00904 -3.13302 3.11962 -0.01834 -0.03176 3.11347 3.14016 -0.00232 -0.00098 3.13973 -3.13948 0.00446 0.00163 -3.13761 -0.00057 3.14093 -3.14129 0.00021 -0.00074 -3.14147 3.13849 -0.00224 1.20959 -3.02640 -0.86045 -3.00371 -0.95652 1.20943 -0.89857 1.14863 -2.96861 -3.14105 0.00149 0.00063 -3.14001 -3.14148 -0.00084 -0.00075 3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001149 0.000143 0.007673 0.002126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.636513e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 14 14 12 14 9 13 13 6 13 17 7 8 10 15 11 16 14 18 19 12 20 12 21 22 23 1.9643 1.8844 1.4786 1.4121 1.2565 1.4203 1.3829 1.0228 1.4201 1.4197 1.4092 1.0968 1.411 1.0918 1.5151 1.1082 1.1039 1.41 1.0934 1.4088 1.0936 1.1005 1.0995 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 6 6 13 5 5 7 6 6 10 6 6 11 3 3 3 14 14 18 7 7 12 8 8 12 1 1 10 3 3 4 2 2 2 9 9 22 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 13 17 17 7 8 8 10 15 15 11 16 16 14 18 19 18 19 19 12 20 20 12 21 21 10 11 11 4 5 5 9 22 23 22 23 23 114.7081 127.5034 117.6229 114.8716 117.5473 122.816 119.6367 120.6326 120.1919 119.1755 119.6993 119.853 120.4476 107.6463 109.0387 109.6459 109.8596 112.3059 108.3023 119.0468 120.1881 120.7651 119.9333 119.6369 120.4298 119.4106 119.5381 121.0512 123.9546 107.6843 128.3609 111.6264 105.6221 105.8676 110.574 112.0325 110.8451 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 13 13 13 9 9 13 13 17 17 6 6 17 17 5 5 8 8 5 5 7 7 6 6 15 15 6 6 16 16 3 3 3 18 18 18 19 19 19 7 7 20 20 8 8 21 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 9 9 9 13 13 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 14 18 19 4 5 7 8 7 8 3 4 3 4 10 15 10 15 11 16 11 16 12 20 12 20 12 21 12 21 2 22 23 2 22 23 2 22 23 1 11 1 11 1 10 1 179.7386 60.602 -57.8176 -3.6667 176.4949 179.9459 -0.0793 0.5128 -179.5124 178.7959 -1.0332 -1.7577 178.4132 179.9214 -0.1288 -0.0542 179.8956 -179.8827 0.2509 0.0916 -179.7748 -0.0334 179.9623 -179.9838 0.012 -0.0415 -179.9964 179.8241 -0.1308 69.1713 -173.5556 -49.3661 -172.2178 -54.9447 69.2448 -51.6156 65.6575 -170.153 -179.9667 0.0849 0.0376 -179.9108 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.53367 0.92101 0.92096 0.80205 0.12622 0.14734 0.25579 1.17431 0.81408 0.75140 0.54355 0.93313 0.93153 0.77887 0.04625 0.13330 0.23086 1.17442 0.81418 0.75114 0.59003 0.74476 0.85788 0.98578 -0.00781 0.06833 0.23060 1.17437 0.81408 0.75616 0.49943 0.92701 0.92596 0.77475 -0.00832 0.07051 0.21017 1.17437 0.81403 0.75523 0.52253 0.92227 0.93414 0.76967 -0.04982 0.10729 0.21806 1.17444 0.81403 0.74577 0.65744 0.77809 0.94758 0.84239 -0.04639 0.07253 0.27143 1.17442 0.81430 0.79955 0.11557 0.83324 0.87449 0.80059 0.08468 0.09119 0.14404 1.17432 0.81413 0.72843 0.77932 0.94060 0.85865 0.84666 0.19376 0.15412 0.13654 0.51768 0.24337 0.50315 0.19161 0.48649 0.17849 0.51012 0.25259 0.50786 0.23479 0.51365 0.23631 0.51306 0.23614 0.50653 0.23339 0.50330 0.22108 -2.6745 -0.8034 -1.8216 3.3342 -100.6484 -93.7700 -99.9861 -8.1895 7.3919 2.3424 -2.5136 4.3648 -1.8513 -8.1895 7.3919 2.3424 -120.6624 4.0221 -22.4503 8.6179 51.8051 -47.4261 -24.4196 7.7261 -11.1690 0.0456 -8250.4750 -609.4657 -210.8212 -379.6689 269.4878 -128.9903 25.0507 59.9853 13.9943 -1452.8066 -1433.2800 -140.9208 39.0065 24.6361 -39.0124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.4587999999999 AuxInfo=1/0/N:10,11,7,8,14,9,12,6,13,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23BrClOO1NC3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s6;s3;s7;s8;s1s10s11;s3s4s5;s2s9;s7;s8;s5;s9;s9;s10;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.204845 0.000000 8.409759 3.219114 0.000000 7.198182 5.175495 2.356793 0.000000 6.200744 5.140187 2.256667 2.376475 0.000000 4.781783 6.507070 3.643344 3.030678 1.420277 0.000000 4.244862 7.255600 4.643743 4.427293 2.428895 1.420118 0.000000 4.253296 7.354289 4.397533 2.946954 2.493629 1.419687 2.454829 0.000000 9.594582 2.819757 1.478563 2.749437 3.616086 4.919762 6.041752 5.418268 0.000000 2.926955 8.628216 5.982315 5.429639 3.731235 2.458070 1.409236 2.840280 7.335229 0.000000 2.927824 8.709962 5.790199 4.304210 3.767817 2.447766 2.821046 1.411044 6.828647 2.454042 0.000000 1.964334 9.264478 6.449191 5.364769 4.236547 2.817453 2.429745 2.441273 7.658774 1.410028 1.408844 0.000000 7.163011 4.483048 1.412054 1.256457 1.382864 2.514151 3.751242 3.033086 2.434222 4.962886 4.440563 5.224880 0.000000 10.823743 1.884381 2.416606 4.237530 4.663772 6.059425 7.004855 6.751375 1.515136 8.370748 8.158184 8.864540 3.718291 0.000000 5.093783 6.928586 4.612755 4.937202 2.646930 2.187804 1.096847 3.451108 6.078644 2.167038 3.917876 3.421539 4.028373 6.831157 0.000000 5.105710 7.105330 4.156245 2.228835 2.743987 2.179608 3.444172 1.091810 4.920882 3.932081 2.178183 3.433584 2.745674 6.356957 4.354144 0.000000 6.704296 4.774200 2.280751 3.222093 1.022760 2.100053 2.575571 3.391640 3.755572 3.981620 4.547389 4.770197 2.036677 4.501008 2.346067 3.754574 0.000000 9.681217 3.802734 2.117361 2.696010 3.973812 5.158424 6.362530 5.474223 1.108187 7.588029 6.858052 7.786744 2.707393 2.159750 6.505781 4.859806 4.262935 0.000000 9.645345 2.966381 2.121821 2.709087 3.933322 5.119336 6.309331 5.453939 1.103862 7.537575 6.835557 7.749727 2.694242 2.187179 6.442373 4.857189 4.204969 1.793011 0.000000 3.033711 9.304737 6.813181 6.464255 4.602985 3.448551 2.175084 3.933655 8.216779 1.093375 3.446120 2.181938 5.905073 9.153918 2.493759 5.025453 4.671954 8.515149 8.457678 0.000000 3.029609 9.443071 6.516486 4.733763 4.658799 3.437855 3.914650 2.170986 7.406995 3.444247 1.093606 2.177500 5.119066 8.811688 5.011475 2.505127 5.514951 7.340447 7.328901 4.349386 0.000000 11.728825 2.424654 3.384499 4.867615 5.638968 7.004273 8.021701 7.575718 2.163033 9.366788 8.986548 9.781696 4.569306 1.100519 7.898052 7.068753 5.557863 2.470864 2.573607 10.184107 9.562162 0.000000 10.865474 2.427469 2.607300 4.653563 4.707553 6.109036 6.924668 6.928481 2.180423 8.308567 8.310007 8.908289 3.962341 1.099454 6.643657 6.645747 4.394950 2.584723 3.104667 9.023676 9.030408 1.811370 0.000000 1.9839211 0.1075504 0.1036949 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5565 NPrTT= 27566 LenC2= 4915 LenP2D= 16214. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.14D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1025.97648724484 -1025.92605986927 0.050427375565 -1026.13239598260 -0.206336113332 -1026.12272587852 0.009670104087 -1026.20283525186 -0.080109373343 -1026.21517415358 -0.012338901724 -1026.21575602661 -0.000581873030 -1026.21580609005 -0.000050063431 -1026.21580801776 -0.000001927716 -1026.21580817565 -0.000000157893 -1026.21580820775 -0.000000032097 -1026.21580821172 -0.000000003965 -1026.21580821184 -0.000000000126 -1026.21580821190 -0.000000000055 -1026.21580821191 -0.000000000015 -1026.21580821 15 1.013992069922e+03 -4.175397577257e+03 1.252319850555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.05222928e+00 -3.16081715e-01 -7.16678063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021261374 0.001927562 0.001412161 -0.008135064 -0.026396524 0.027456563 -0.002252092 -0.010873381 -0.003304587 0.012742158 0.063223245 0.012343820 0.006943313 0.009629148 0.002199819 -0.019138962 -0.007859155 -0.002403486 -0.003127870 0.001387848 0.000080133 -0.007924180 0.011683624 0.001434852 0.002636701 -0.000881094 -0.004633723 0.006052563 -0.010186258 -0.001271155 0.005049275 0.007221569 0.001413884 -0.002664791 0.000650802 -0.000039816 0.000519767 -0.066264331 -0.011982403 -0.007289676 0.022425343 -0.026333478 -0.002857472 -0.004360842 -0.000871954 0.001687075 -0.004031400 -0.000509921 -0.001550272 0.005581434 0.000856556 -0.003785582 0.001018659 0.000754944 -0.004999466 0.001659818 -0.002407506 0.001332144 -0.000525649 -0.000013600 0.000851294 0.000334416 0.000107937 0.003548813 -0.000918211 0.001247833 0.001100949 0.005553379 0.004463127 0.066264331 0.013965284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.22682453488 -1026.22740342762 -0.000578892740 -1026.22738927852 0.000014149095 -1026.22740808974 -0.000018811214 -1026.22740823019 -0.000000140455 -1026.22740836232 -0.000000132130 -1026.22740836861 -0.000000006286 -1026.22740836931 -0.000000000706 -1026.22740836937 -0.000000000060 -1026.22740836941 -0.000000000032 -1026.22740836937 0.000000000033 -1026.22740837 11 1.013410826143e+03 -4.142713386055e+03 1.236298830697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 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 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 -100.694812 -18.819943 -18.768765 -14.064150 -10.067211 -9.982574 -9.975761 -9.974170 -9.965860 -9.931163 -9.930698 -9.927560 -9.920203 -9.173474 -6.999487 -6.985545 -6.985225 -1.029209 -0.948261 -0.891810 -0.804399 -0.784483 -0.752651 -0.706487 -0.700004 -0.676520 -0.608312 -0.585731 -0.564389 -0.537582 -0.520988 -0.495766 -0.458747 -0.441314 -0.426905 -0.420584 -0.412809 -0.408460 -0.399159 -0.396850 -0.388977 -0.363819 -0.348905 -0.339049 -0.332623 -0.329453 -0.308971 -0.271331 -0.262277 -0.259257 -0.257769 -0.256763 -0.247247 -0.246832 -0.205875 -0.061431 -0.057788 -0.048572 -0.038499 -0.011480 0.034219 0.041532 0.051799 0.053217 0.057624 0.076282 0.089228 0.092599 0.096120 0.130619 0.142570 0.147201 0.149979 0.158875 0.164112 0.166929 0.174316 0.196699 0.206329 0.232054 0.245952 0.251749 0.258448 0.262290 0.273430 0.277053 0.289526 0.299153 0.306920 0.312786 0.320522 0.330880 0.341182 0.345281 0.360843 0.366817 0.373588 0.390664 0.393250 0.403047 0.410078 0.416225 0.418147 0.424978 0.428966 0.461269 0.475934 0.477116 0.514298 0.529352 0.539905 0.562174 0.594966 0.600334 0.604710 0.633488 0.647849 0.684767 0.701213 0.712729 0.719126 0.737529 0.753070 0.789147 0.805064 0.816634 0.831338 0.845659 0.879834 0.902545 0.911299 0.934789 0.945499 0.959133 1.010483 1.020093 1.052247 1.072641 1.081220 1.105572 1.161068 1.200603 1.239910 1.266199 1.331034 1.405275 1.445505 1.660171 1.706102 5.894651 5.902090 5.915041 7.461431 8.640684 22.263532 22.367547 22.450911 22.509778 22.551802 22.570039 22.606900 22.672979 22.754403 31.475883 41.495118 41.519724 217.512388 137.017149 29.116077 29.117410 22.044446 15.958905 15.958925 15.957205 15.957379 15.957406 15.954999 15.954982 15.954881 15.954442 21.398296 20.479420 20.497505 20.497983 2.408491 2.759796 2.041877 1.416690 2.235778 1.031150 1.956156 1.628119 1.804990 1.797234 1.499106 1.665137 1.614556 1.507169 1.441678 1.256107 1.355864 1.558011 1.476177 1.357037 1.625521 1.498676 1.313888 1.728435 1.428859 1.481574 1.402397 1.904136 1.536825 1.299963 2.260873 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57.407479 57.380311 57.390513 57.396078 57.381892 80.072635 105.848265 105.843761 561.694954 1.013410826143D+03 PT865.500S 2017-12-20T07:00:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Cl O O N C C C C C C C C C H H H H H H H H H 0.016755 0.003739 -0.284903 -0.238904 -0.485246 0.497115 -0.444557 -0.337296 -0.209308 -0.144105 -0.167787 -0.257313 0.267934 -0.626522 0.238948 0.305241 0.335014 0.237297 0.257351 0.250037 0.250800 0.260084 0.275626 0.00000 -9.98257 -9.97576 -9.97417 -9.96586 -9.93116 -9.93070 -9.92756 -9.92020 -9.17347 -6.99949 -6.98555 -6.98523 -1.02921 -0.94826 -0.89181 -0.80440 -0.78448 -0.75265 -0.70649 -0.70000 -0.67652 -0.60831 -0.58573 -0.56439 -0.53758 -0.52099 -0.49577 -0.45875 -0.44131 -0.42690 -0.42058 -0.41281 -0.40846 -0.39916 -0.39685 -0.38898 -0.36382 -0.34891 -0.33905 -0.33262 -0.32945 -0.30897 -0.27133 -0.26228 -0.25926 -0.25777 -0.25676 -0.24725 -0.24683 -0.20588 -0.06143 -0.05779 -0.04857 -0.03850 -0.01148 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-0.05368 -0.11962 0.02465 -0.35147 -0.44704 0.20415 0.21130 -0.01541 0.58894 0.29923 -0.18654 0.31588 -0.02345 -1.27269 0.31786 -0.82636 0.25260 -0.36396 0.12603 0.17190 -0.59548 0.28132 1.32453 -0.57546 2.24753 0.34847 0.07760 -0.17612 -0.03697 -0.17517 0.07724 0.06039 0.05117 0.03641 0.05495 -0.18220 -0.05555 -0.06811 -0.07451 0.03182 -0.04153 -0.03290 -0.11334 0.00998 0.00213 -0.11937 -0.00318 -0.00668 0.00072 -0.01105 -0.00258 -0.00096 0.00792 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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 1.21399 0.78413 0.93362 1.36964 1.35613 0.17954 0.53975 0.55709 0.00738 0.02950 0.02172 0.74383 1.22404 0.97393 1.01249 1.08246 0.92789 1.80259 1.79348 1.79129 0.22777 0.22852 0.22863 0.91644 0.80036 0.77317 0.98099 0.79706 0.74712 1.13238 0.85933 0.94855 0.89495 0.96355 1.17177 1.28708 0.16979 0.39730 0.47615 1.13252 0.85918 0.97414 0.85672 1.28812 1.02835 1.06674 0.43748 0.22525 0.40063 1.15907 0.83120 0.82021 0.73708 0.96766 0.99190 1.18087 0.12597 0.17975 0.46625 1.17439 0.81414 0.76596 0.29940 0.80515 0.95255 0.81505 -0.09528 -0.21084 0.18878 1.17434 0.81412 0.74850 0.54743 0.91382 0.91493 0.79895 0.12502 0.13934 0.25846 1.17434 0.81409 0.75236 0.55049 0.92403 0.92869 0.77435 0.05481 0.13636 0.23271 1.17441 0.81422 0.75019 0.58289 0.74454 0.85650 0.98836 -0.01539 0.07061 0.21108 1.17439 0.81411 0.75664 0.51305 0.91835 0.92392 0.77133 -0.01279 0.07724 0.21439 1.17440 0.81406 0.75598 0.53204 0.91386 0.93173 0.76658 -0.05422 0.10374 0.22256 1.17451 0.81404 0.74679 0.66484 0.75449 0.93981 0.83368 -0.01433 0.05738 0.26637 1.17449 0.81432 0.80004 0.14018 0.81969 0.86129 0.79213 0.08920 0.08571 0.15331 1.17442 0.81411 0.73070 0.78760 0.92994 0.84368 0.82745 0.16459 0.15071 0.16579 0.51411 0.25271 0.50520 0.18907 0.48848 0.17464 0.50809 0.25607 0.50835 0.23511 0.51223 0.23634 0.51191 0.23755 0.50770 0.23081 0.50718 0.21777 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 Br Cl O O N C C C C C C C C C H H H H H H H H H 0.007514 -0.052068 -0.300844 -0.269145 -0.459949 0.490691 -0.434904 -0.342242 -0.177409 -0.150614 -0.160742 -0.237598 0.269611 -0.588979 0.233177 0.305722 0.336887 0.235847 0.256542 0.251435 0.250534 0.261486 0.275048 0.00000 -9.58715745e-01 -2.89995126e-01 -7.80439054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4368 -0.7371 -1.9837 3.2274 -102.2207 -94.6049 -100.3893 -9.4114 8.2675 2.4077 -3.1490 4.4667 -1.3177 -9.4114 8.2675 2.4077 -116.9167 7.6575 -23.7992 11.2695 62.5205 -52.8000 -25.2561 8.8987 -11.2140 0.0619 -8729.9306 -629.4824 -215.6248 -460.1911 303.3400 -154.7248 29.8289 65.1538 19.0184 -1526.7795 -1505.1915 -144.9076 43.5656 25.4767 -46.8630 0 -1026.2274084 3.315E-9 2.599E-4 -2.3412266,3.3208823,-0.9796557,-6.9971107,6.1466802,1.79005 C01 [X(C9H9Br1Cl1N1O2)] -0.9587157 -0.2899951 -0.7804391 @ 0.000028685 0.000010406 0.000006911 -0.000006670 -0.000066178 0.000140957 0.000176365 0.000091804 -0.000052548 -0.000084605 -0.001126565 -0.000220252 -0.000445751 -0.000517068 -0.000135642 0.000386252 0.000173392 0.000036716 -0.000181869 -0.000195548 -0.000045586 -0.000105038 0.000099093 0.000013939 0.000216856 -0.000092321 -0.000112037 -0.000097348 0.000111077 0.000009513 -0.000171738 0.000078017 0.000004910 0.000405614 -0.000073152 0.000011175 -0.000279096 0.001403953 0.000307839 -0.000032434 -0.000045401 0.000028204 0.000012220 0.000011704 -0.000005013 0.000048843 -0.000025020 0.000008375 0.000092080 0.000110502 0.000030397 0.000016816 -0.000000337 0.000036588 -0.000077284 0.000026486 0.000086336 0.000034318 -0.000038952 -0.000010570 0.000013222 0.000027624 0.000017167 0.000053392 -0.000039433 -0.000075495 -0.000002831 0.000075917 -0.000081884 269.4587999999999 AuxInfo=1/0/N:10,11,7,8,14,9,12,6,13,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23BrClOO1NC3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s6;s3;s7;s8;s1s10s11;s3s4s5;s2s9;s7;s8;s5;s9;s9;s10;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000232379 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9BrClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.4587999999999 0 1 AuxInfo=1/0/N:10,11,7,8,14,9,12,6,13,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23BrClOO1NC3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s6;s3;s7;s8;s1s10s11;s3s4s5;s2s9;s7;s8;s5;s9;s9;s10;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3446.inp" -scrdir="/scratch/" chk=000232379-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 000232379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001412 0.000263 0.120733 0.035025 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.740686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.7763351470 167 379 167 55 55 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 23 23 23 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 0 269.4587999999999 AuxInfo=1/0/N:10,11,7,8,14,9,12,6,13,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23BrClOO1NC3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s6;s3;s7;s8;s1s10s11;s3s4s5;s2s9;s7;s8;s5;s9;s9;s10;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.204845 0.000000 8.409758 3.219115 0.000000 7.198182 5.175496 2.356793 0.000000 6.200744 5.140187 2.256667 2.376475 0.000000 4.781783 6.507070 3.643344 3.030678 1.420277 0.000000 4.244862 7.255600 4.643742 4.427293 2.428895 1.420118 0.000000 4.253296 7.354289 4.397533 2.946954 2.493629 1.419686 2.454829 0.000000 9.594582 2.819758 1.478563 2.749437 3.616086 4.919762 6.041752 5.418268 0.000000 2.926955 8.628216 5.982314 5.429638 3.731234 2.458070 1.409236 2.840280 7.335228 0.000000 2.927825 8.709962 5.790199 4.304210 3.767817 2.447766 2.821046 1.411044 6.828647 2.454042 0.000000 1.964334 9.264478 6.449190 5.364769 4.236546 2.817453 2.429745 2.441274 7.658774 1.410028 1.408844 0.000000 7.163012 4.483048 1.412053 1.256457 1.382864 2.514151 3.751242 3.033086 2.434221 4.962886 4.440563 5.224881 0.000000 10.823743 1.884381 2.416606 4.237530 4.663771 6.059425 7.004854 6.751374 1.515136 8.370748 8.158184 8.864540 3.718290 0.000000 5.093783 6.928586 4.612755 4.937203 2.646931 2.187805 1.096847 3.451108 6.078645 2.167037 3.917875 3.421539 4.028374 6.831157 0.000000 5.105710 7.105330 4.156245 2.228835 2.743987 2.179608 3.444172 1.091809 4.920882 3.932080 2.178183 3.433583 2.745674 6.356957 4.354144 0.000000 6.704296 4.774200 2.280751 3.222093 1.022760 2.100053 2.575570 3.391640 3.755572 3.981620 4.547389 4.770197 2.036677 4.501007 2.346068 3.754573 0.000000 9.681217 3.802735 2.117361 2.696010 3.973812 5.158423 6.362530 5.474223 1.108187 7.588028 6.858052 7.786744 2.707393 2.159750 6.505781 4.859806 4.262935 0.000000 9.645345 2.966382 2.121821 2.709087 3.933322 5.119336 6.309330 5.453939 1.103862 7.537574 6.835557 7.749727 2.694241 2.187179 6.442374 4.857190 4.204969 1.793011 0.000000 3.033711 9.304738 6.813181 6.464255 4.602985 3.448551 2.175085 3.933655 8.216779 1.093375 3.446120 2.181938 5.905074 9.153918 2.493759 5.025453 4.671954 8.515149 8.457679 0.000000 3.029609 9.443071 6.516485 4.733763 4.658798 3.437854 3.914650 2.170985 7.406995 3.444246 1.093606 2.177500 5.119066 8.811687 5.011474 2.505127 5.514950 7.340447 7.328901 4.349386 0.000000 11.728825 2.424655 3.384499 4.867615 5.638968 7.004273 8.021700 7.575717 2.163032 9.366787 8.986548 9.781696 4.569306 1.100519 7.898052 7.068753 5.557863 2.470864 2.573607 10.184107 9.562162 0.000000 10.865474 2.427469 2.607300 4.653563 4.707553 6.109036 6.924667 6.928481 2.180423 8.308566 8.310007 8.908289 3.962341 1.099454 6.643657 6.645747 4.394950 2.584723 3.104666 9.023676 9.030407 1.811370 0.000000 C9H9BrClNO2 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 0 269.4587999999999 AuxInfo=1/0/N:10,11,7,8,14,9,12,6,13,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23BrClOO1NC3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;;s5;s6;s6;s3;s7;s8;s1s10s11;s3s4s5;s2s9;s7;s8;s5;s9;s9;s10;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9839208 0.1075504 0.1036949 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= 5565 NPrTT= 27566 LenC2= 4915 LenP2D= 16214. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.14D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1025.98871743259 -1025.88219274425 0.106524688337 -1026.12647112703 -0.244278382784 -1026.12827886436 -0.001807737332 -1026.19711262113 -0.068833756769 -1026.22675195593 -0.029639334801 -1026.22726077530 -0.000508819361 -1026.22735895087 -0.000098175573 -1026.22736230422 -0.000003353352 -1026.22736309901 -0.000000794789 -1026.22736323398 -0.000000134972 -1026.22736324668 -0.000000012697 -1026.22736324818 -0.000000001500 -1026.22736324842 -0.000000000241 -1026.22736324842 0.000000000003 -1026.22736324845 -0.000000000035 -1026.22736325 16 1.013410868159e+03 -4.142713445513e+03 1.236298878958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 939524096 MDV= 841020152 LenX= 841020152 LenY= 840991822 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777267. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 3.99D+02 1.48D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 8.90D+01 2.36D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 8.18D-01 2.14D-01. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 1.41D-03 6.39D-03. 58 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 2.03D-07 8.81D-05. 9 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 1.82D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 2.21D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.948 4.721 120.911 5.254 -5.202 68.887 355.482 5.434 254.366 11.231 -20.575 110.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT954.800S 2017-12-20T07:05:02.000+01:00 -100.69481 -18.81995 -18.76877 -14.06415 -10.06721 -9.98258 -9.97576 -9.97417 -9.96586 -9.93116 -9.93069 -9.92756 -9.92020 -9.17348 -6.99949 -6.98555 -6.98523 -1.02921 -0.94826 -0.89181 -0.80439 -0.78448 -0.75265 -0.70649 -0.70000 -0.67652 -0.60831 -0.58573 -0.56439 -0.53758 -0.52099 -0.49576 -0.45875 -0.44131 -0.42690 -0.42058 -0.41281 -0.40846 -0.39916 -0.39685 -0.38898 -0.36382 -0.34890 -0.33905 -0.33262 -0.32945 -0.30897 -0.27133 -0.26227 -0.25926 -0.25777 -0.25675 -0.24725 -0.24683 -0.20587 -0.06143 -0.05778 -0.04857 -0.03850 -0.01148 0.03422 0.04154 0.05186 0.05322 0.05766 0.07628 0.08923 0.09260 0.09612 0.13062 0.14257 0.14720 0.14998 0.15888 0.16411 0.16693 0.17431 0.19670 0.20633 0.23206 0.24595 0.25175 0.25845 0.26228 0.27342 0.27705 0.28953 0.29914 0.30689 0.31279 0.32053 0.33088 0.34118 0.34528 0.36084 0.36681 0.37359 0.39068 0.39324 0.40306 0.41007 0.41621 0.41816 0.42499 0.42896 0.46129 0.47591 0.47712 0.51431 0.52933 0.53990 0.56220 0.59496 0.60032 0.60469 0.63348 0.64784 0.68475 0.70121 0.71274 0.71912 0.73751 0.75305 0.78916 0.80507 0.81664 0.83133 0.84565 0.87984 0.90253 0.91128 0.93480 0.94551 0.95915 1.01050 1.02007 1.05226 1.07266 1.08121 1.10557 1.16107 1.20060 1.23991 1.26620 1.33104 1.40527 1.44548 1.66017 1.70610 5.89464 5.90212 5.91507 7.46142 8.64068 22.26354 22.36755 22.45091 22.50978 22.55181 22.57004 22.60690 22.67298 22.75441 31.47588 41.49511 41.51972 217.51239 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 Br Cl O O N C C C C C C C C C H H H H H H H H H 0.007521 -0.052045 -0.300830 -0.269149 -0.459939 0.490738 -0.434923 -0.342262 -0.177432 -0.150609 -0.160760 -0.237615 0.269616 -0.589025 0.233193 0.305714 0.336891 0.235845 0.256561 0.251426 0.250531 0.261494 0.275058 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 Br Cl O O N C C C C C C C C C 0.007521 -0.052045 -0.300830 -0.269149 -0.123047 0.490738 -0.201730 -0.036548 0.314974 0.100817 0.089771 -0.237615 0.269616 -0.052473 0.00000 9.61925756e-01 -1.81543941e-01 8.08755585e-01 2.35947728e+02 4.72131431e+00 1.20911088e+02 5.25371318e+00 -5.20189331e+00 6.88867432e+01 -7.1513 -1.0806 0.0002 0.0008 0.0027 5.5704 12.4112 34.9720 47.6773 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 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 8.8832 34.9262 47.6543 69.9788 80.7701 116.3499 161.6701 179.5766 204.7512 265.6249 269.7419 322.6230 357.9481 384.7123 410.3840 431.0744 509.2624 609.2899 619.6088 634.2581 645.5541 698.9111 706.3959 710.7871 798.8371 817.4538 845.4897 855.4295 941.3770 944.5290 968.8653 981.3179 989.6635 1015.2144 1063.5799 1089.2594 1120.0278 1162.2974 1176.4406 1190.7538 1224.6230 1262.7592 1298.3722 1300.0981 1359.3524 1375.3840 1401.9401 1436.9456 1459.2466 1475.3071 1513.7576 1592.4715 1607.5436 1663.5253 2996.2208 3063.0582 3076.9556 3126.2385 3147.4420 3165.2571 3173.3259 3190.2706 3539.0200 8.0981 6.8861 9.1726 7.1100 5.6330 7.2007 5.6867 7.0589 7.4413 3.2717 4.4207 5.6352 5.5545 5.7692 2.9890 3.4967 2.7398 4.9104 7.0699 6.6959 1.3730 4.5483 3.6845 5.0472 3.9467 1.3889 1.4075 3.4015 2.4319 1.3584 2.5647 1.3243 4.6177 2.5902 2.4852 2.7781 1.3518 3.0531 1.2233 1.1101 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