Gaussian 09 GINC-KIMIK2024 CBGUSER 000035297 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.93309999999985 0 1 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21BrClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5830.inp" -scrdir="/scratch/" chk=000035297.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 12 15 16 8 11 17 11 16 11 15 15 16 9 10 12 18 13 19 14 14 20 21 1.8901 1.7081 1.7081 1.4105 1.4083 1.0157 1.3442 1.3429 1.3444 1.3428 1.3428 1.3427 1.3949 1.3949 1.395 1.0855 1.3948 1.0871 1.3949 1.3948 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 11 15 4 4 9 8 8 12 8 8 13 4 4 5 1 1 9 10 10 14 12 12 13 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 12 18 18 13 19 19 5 6 6 9 14 14 14 20 20 13 21 21 6 7 7 5 7 7 132.6207 114.3376 112.5902 113.4968 113.4954 113.3682 120.0501 119.9512 119.9987 119.9956 121.5227 118.4261 120.0075 120.7147 119.2778 116.8165 116.8098 126.3736 119.99 120.0158 119.9941 119.9947 119.9972 120.0082 120.0094 120.9281 119.0625 116.6929 116.6737 126.6334 116.6906 116.6769 126.6325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 8 8 18 18 8 8 19 19 1 1 9 9 10 10 20 20 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 12 18 12 18 13 19 13 19 1 14 1 14 14 20 14 20 13 21 13 21 12 21 12 21 29.9531 -150.0455 -158.4886 21.5128 0.0328 -179.9494 -171.6373 8.3804 179.999 -0.0206 -179.9888 0.0206 -179.998 0.0216 179.9763 -0.0229 -179.9763 0.0228 179.9879 -0.0216 -179.9963 2.7586 0.0022 -177.2428 179.9961 0.0571 -0.0025 -179.9414 -179.9175 -0.0034 -2.5878 177.3263 0.0039 -179.9891 179.9437 -0.0493 179.9189 -0.0703 0.0048 -179.9845 -0.005 179.9844 179.988 -0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 31960 LenC2= 5635 LenP2D= 18522. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.13D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.01531 0.01677 0.01984 0.02128 0.02153 0.02156 0.02156 0.02157 0.02157 0.02172 0.02184 0.02369 0.02430 0.02448 0.02453 0.03870 0.06576 0.15055 0.15684 0.15996 0.16000 0.16011 0.17446 0.18542 0.21692 0.22313 0.23550 0.23889 0.24985 0.24988 0.25000 0.25001 0.25184 0.25263 0.28690 0.34801 0.34935 0.35160 0.35235 0.35314 0.37369 0.42161 0.42493 0.43670 0.45062 0.46134 0.46395 0.46535 0.48134 0.50895 0.51601 0.53635 0.54031 0.56508 0.58154 0.59646 RFO step: Lambda=-6.21908673D-07. 1 2 3 0.00143782 0.00000245 0.00000000 0.00000301 0.00000284 0.00000284 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.70659 3.40097 3.40091 2.68964 2.58521 1.93714 2.60084 2.54565 2.62533 2.53050 2.57759 2.56115 2.68285 2.68577 2.65916 2.06036 2.65983 2.07266 2.66401 2.67316 2.06842 2.06540 2.29366 2.03031 1.95921 1.99425 1.99773 1.96656 2.15165 2.03353 2.09801 2.06219 2.09475 2.12625 2.09353 2.09647 2.09318 2.12540 1.99761 2.16016 2.06297 2.07658 2.14363 2.10877 2.08954 2.08488 2.06024 2.11178 2.11117 2.03925 2.02327 2.22067 2.02747 2.02871 2.22700 -0.00539 3.13769 3.13421 -0.00590 -0.00197 3.13624 3.14155 -0.00342 3.13979 0.00189 -3.14141 -0.00151 -3.13918 -0.00104 3.14150 -0.00040 -3.14112 0.00078 3.14017 0.00027 -3.13963 0.00240 0.00042 -3.14073 3.13967 -0.00210 -0.00049 3.14094 -3.14098 0.00005 0.00017 3.14120 0.00007 -3.14158 -3.14135 0.00018 3.14057 -0.00091 -0.00046 3.14125 0.00039 -3.14132 -3.14115 0.00033 0.00007 -0.00006 -0.00005 0.00002 -0.00001 0.00000 0.00018 0.00002 0.00002 0.00009 -0.00006 0.00005 0.00003 0.00006 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00008 -0.00003 -0.00005 -0.00003 0.00001 0.00002 0.00010 -0.00009 -0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00006 -0.00004 -0.00002 -0.00004 -0.00003 0.00008 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00006 0.00010 -0.00007 0.00009 0.00009 -0.00009 -0.00003 0.00007 -0.00011 0.00005 -0.00004 0.00001 0.00003 -0.00002 0.00008 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00011 -0.00012 0.00007 -0.00003 0.00002 -0.00006 0.00003 -0.00010 0.00010 -0.00001 0.00011 0.00002 -0.00004 0.00002 -0.00001 0.00007 0.00001 0.00007 0.00000 0.00001 0.00003 -0.00039 0.00031 0.00007 -0.00001 0.00002 0.00013 -0.00021 0.00019 0.00000 0.00013 0.00012 -0.00029 -0.00005 0.00003 0.00002 -0.00022 0.00011 0.00010 0.00010 0.00008 -0.00018 0.00002 0.00000 -0.00002 0.00008 -0.00001 -0.00007 0.00002 0.00011 -0.00013 0.00005 0.00006 -0.00011 0.00396 0.00344 0.00384 0.00332 -0.00186 0.00084 -0.00176 0.00095 0.00160 -0.00136 -0.00019 0.00098 -0.00174 0.00103 -0.00043 -0.00023 0.00006 -0.00014 0.00089 -0.00027 -0.00038 -0.00097 0.00017 -0.00042 0.00027 0.00032 -0.00023 -0.00018 -0.00050 -0.00016 0.00011 0.00044 0.00029 0.00000 0.00024 -0.00006 0.00055 0.00015 0.00021 -0.00019 -0.00027 0.00013 0.00002 0.00042 0.00053 -0.00030 -0.00027 0.00006 -0.00006 0.00000 0.00050 0.00010 0.00009 0.00020 -0.00016 0.00007 0.00009 0.00024 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00007 -0.00001 0.00042 -0.00013 -0.00029 -0.00013 0.00006 -0.00005 0.00060 -0.00056 -0.00003 -0.00029 -0.00018 0.00047 0.00008 -0.00011 0.00003 0.00044 -0.00031 -0.00013 -0.00029 -0.00020 0.00050 0.00008 -0.00005 -0.00003 -0.00033 0.00002 0.00031 -0.00014 0.00007 0.00007 -0.00006 -0.00011 0.00017 -0.00210 -0.00195 -0.00142 -0.00127 0.00018 0.00137 -0.00048 0.00071 0.00057 -0.00073 -0.00038 0.00043 -0.00068 0.00053 -0.00076 0.00002 0.00048 -0.00029 0.00086 0.00004 0.00002 -0.00008 -0.00013 -0.00023 0.00005 0.00029 0.00019 0.00043 0.00058 0.00012 0.00068 0.00023 -0.00024 0.00008 -0.00048 -0.00016 -0.00063 -0.00030 -0.00017 0.00016 0.00022 -0.00010 -0.00010 -0.00042 0.00045 -0.00041 -0.00039 0.00014 -0.00008 0.00002 0.00044 0.00013 -0.00002 0.00030 -0.00017 0.00018 0.00011 0.00020 -0.00001 0.00001 0.00005 0.00004 0.00010 0.00003 0.00008 0.00002 0.00003 0.00019 -0.00022 -0.00014 0.00008 0.00007 0.00040 -0.00036 -0.00004 -0.00015 -0.00004 0.00019 0.00002 -0.00008 0.00005 0.00022 -0.00020 -0.00002 -0.00019 -0.00013 0.00031 0.00010 -0.00005 -0.00005 -0.00025 0.00001 0.00024 -0.00012 0.00018 -0.00006 -0.00001 -0.00005 0.00007 0.00186 0.00149 0.00243 0.00205 -0.00169 0.00220 -0.00223 0.00166 0.00217 -0.00209 -0.00057 0.00141 -0.00242 0.00156 -0.00118 -0.00021 0.00054 -0.00043 0.00175 -0.00023 -0.00035 -0.00105 0.00004 -0.00066 0.00032 0.00061 -0.00004 0.00025 0.00008 -0.00004 0.00079 0.00067 0.00005 0.00008 -0.00024 -0.00021 -0.00008 -0.00015 0.00004 -0.00003 -0.00005 0.00003 -0.00008 0.00000 3.70704 3.40056 3.40052 2.68978 2.58512 1.93716 2.60128 2.54578 2.62532 2.53080 2.57742 2.56133 2.68295 2.68597 2.65915 2.06036 2.65988 2.07270 2.66411 2.67320 2.06850 2.06542 2.29370 2.03049 1.95899 1.99411 1.99781 1.96663 2.15205 2.03316 2.09797 2.06203 2.09471 2.12644 2.09356 2.09639 2.09323 2.12562 1.99742 2.16015 2.06279 2.07645 2.14395 2.10886 2.08949 2.08483 2.05999 2.11179 2.11140 2.03913 2.02344 2.22061 2.02746 2.02866 2.22707 -0.00353 3.13918 3.13663 -0.00385 -0.00366 3.13845 3.13932 -0.00176 -3.14123 -0.00020 3.14120 -0.00010 3.14158 0.00052 3.14032 -0.00061 -3.14058 0.00035 -3.14126 0.00004 -3.13998 0.00135 0.00046 -3.14139 3.13999 -0.00149 -0.00053 3.14118 -3.14089 0.00001 0.00096 -3.14132 0.00012 -3.14150 -3.14159 -0.00003 3.14049 -0.00106 -0.00041 3.14122 0.00034 -3.14130 -3.14122 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000044 0.006615 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282529e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 12 15 16 8 11 17 11 16 11 15 15 16 9 10 12 18 13 19 14 14 20 21 1.9614 1.7997 1.7997 1.4233 1.368 1.0251 1.3763 1.3471 1.3893 1.3391 1.364 1.3553 1.4197 1.4212 1.4072 1.0903 1.4075 1.0968 1.4097 1.4146 1.0946 1.093 -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 = 0.0002|-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 = 0.0001|-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 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 8 8 11 11 11 15 4 4 9 8 8 12 8 8 13 4 4 5 1 1 9 10 10 14 12 12 13 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 12 18 18 13 19 19 5 6 6 9 14 14 14 20 20 13 21 21 6 7 7 5 7 7 131.4172 116.3281 112.2546 114.2623 114.4613 112.6756 123.2804 116.5125 120.207 118.1547 120.0203 121.825 119.9506 120.119 119.9304 121.7766 114.4548 123.7683 118.1996 118.9792 122.8212 120.8235 119.7218 119.4547 118.0429 120.9962 120.9609 116.8406 115.9246 127.2348 116.1656 116.2367 127.5976 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 8 8 18 18 8 8 19 19 1 1 9 9 10 10 20 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 12 18 12 18 13 19 13 19 1 14 1 14 14 20 14 20 13 21 13 21 12 21 12 -0.3088 179.7763 179.5769 -0.3379 -0.113 179.6934 179.9977 -0.1959 -180.1035 0.1085 180.0103 -0.0866 180.1381 -0.0599 179.9948 -0.0231 -179.9731 0.0446 -180.0813 0.0156 -179.8876 0.1377 0.0242 -179.9505 179.8896 -0.1201 -0.028 179.9623 -179.9647 0.0031 0.0096 -180.0227 0.0042 -179.9992 -179.9861 0.0105 179.9414 -0.0519 -0.0261 179.9806 0.0222 -179.9845 -179.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.93309999999985 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21BrClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.391355 0.000000 6.065598 5.202398 0.000000 5.280531 4.948391 4.948362 0.000000 5.135384 4.389172 2.604127 2.344833 0.000000 7.076910 2.604073 4.389163 2.344915 2.399558 0.000000 7.380847 2.603814 2.603822 4.092778 2.399588 2.399549 0.000000 4.161620 6.317994 5.396099 1.410496 2.974220 3.718515 5.153526 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21280 0.79635 1.34676 0.99399 1.33512 0.50009 0.20683 0.52023 0.02712 0.00925 0.01865 0.74385 1.22399 0.97492 1.00900 1.10372 0.89159 1.78797 1.79959 1.80077 0.22760 0.22673 0.22728 0.74516 0.89276 0.90015 0.59871 0.83446 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0.89977 0.79317 0.15980 -0.02843 0.18968 1.17431 0.81421 0.78210 0.45697 0.88051 0.89507 0.80953 0.07795 0.19204 0.21415 1.17432 0.81419 0.78441 0.45011 0.90859 0.87120 0.80529 0.24982 0.00603 0.20687 0.49456 0.17418 0.50997 0.19858 0.51804 0.23658 0.51798 0.23805 0.51591 0.22932 -2.4277 -3.1795 0.2970 4.0114 -119.0256 -111.2337 -115.2729 5.4540 -2.8593 -3.0036 -3.8482 3.9437 -0.0955 5.4540 -2.8593 -3.0036 -113.8117 -109.5312 13.7713 -28.9482 -64.5913 19.0701 0.7049 -31.4649 8.3833 3.8397 -6419.1978 -1906.1466 -255.6512 251.2147 -147.6280 283.0379 -11.2265 -55.7495 11.5007 -1420.6689 -1143.2436 -378.7850 -29.0694 -23.1743 86.3388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.93309999999985 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21BrClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.664595 0.000000 6.172909 5.372381 0.000000 5.404311 5.000704 5.079361 0.000000 5.200821 4.509393 2.681726 2.397654 0.000000 7.221177 2.684841 4.502705 2.318436 2.439231 0.000000 7.537581 2.691820 2.689290 4.111586 2.424732 2.421574 0.000000 4.231557 6.393082 5.553611 1.423297 3.036106 3.709406 5.200777 0.000000 2.904463 7.063856 4.993560 2.501787 2.945952 4.472150 5.356591 1.419701 0.000000 4.760207 7.337996 6.974849 2.419028 4.432590 4.690272 6.482782 1.421247 2.462895 0.000000 5.831956 3.959210 3.944697 1.368032 1.376303 1.389266 2.745497 2.544301 3.111515 3.749288 0.000000 1.961443 8.466096 6.083635 3.756858 4.306310 5.854295 6.729487 2.425072 1.407169 2.798772 4.509029 0.000000 4.235390 8.699572 7.774530 3.718828 5.426449 6.029789 7.649657 2.449184 2.838254 1.407520 4.975077 2.421454 0.000000 2.917868 9.221230 7.406849 4.263192 5.396274 6.542948 7.776770 2.841954 2.473444 2.454088 5.304639 1.409734 1.414578 0.000000 7.875018 1.799715 3.926599 3.517493 2.709783 1.339083 1.364000 4.824858 5.340095 5.932654 2.294311 6.747232 7.226003 7.598039 0.000000 6.226638 3.921552 1.799683 3.569483 1.347100 2.703043 1.355304 4.370517 4.247797 5.750744 2.287482 5.565861 6.772945 6.715242 2.263337 0.000000 6.282945 4.877514 5.917348 1.025092 3.262602 2.352688 4.561352 2.090636 3.390149 2.537060 1.996131 4.515696 3.941707 4.770168 3.684048 4.282492 0.000000 3.017576 6.647983 3.945022 2.757181 2.227057 4.236227 4.633789 2.180167 1.090293 3.450010 2.852966 2.187908 3.928534 3.463859 4.861894 3.406734 3.765712 0.000000 5.857011 7.153834 7.584216 2.627140 4.937536 4.635801 6.712871 2.188004 3.456521 1.096805 3.986833 3.895574 2.173619 3.445100 5.954743 6.180486 2.292423 4.356333 0.000000 5.090846 9.482169 8.856498 4.587630 6.461745 6.852634 8.620444 3.440270 3.932813 2.169519 5.904149 3.416048 1.094560 2.172979 8.102162 7.803984 4.625055 5.023089 2.497439 0.000000 3.024913 10.310208 8.265124 5.356073 6.405781 7.633860 8.808324 3.934890 3.460325 3.447406 6.384044 2.183774 2.187777 1.092962 8.675001 7.703018 5.843262 4.364160 4.351091 2.515138 0.000000 0.5505021 0.1455754 0.1151313 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 31960 LenC2= 5601 LenP2D= 18337. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.24D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 177 177 177 177 178 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1497.25257864291 -1496.42645939550 0.826119247407 -1497.47189184991 -1.045432454413 -1497.50345656040 -0.031564710483 -1497.52921671773 -0.025760157337 -1497.53244761686 -0.003230899127 -1497.53274303316 -0.000295416305 -1497.53278034132 -0.000037308155 -1497.53278277434 -0.000002433023 -1497.53278292815 -0.000000153805 -1497.53278298893 -0.000000060780 -1497.53278299199 -0.000000003063 -1497.53278299232 -0.000000000336 -1497.53278299236 -0.000000000037 -1497.53278299236 0.000000000005 -1497.53278299 15 1.484498001165e+03 -5.855711189240e+03 1.708335192056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949816. IVT= 125743 IEndB= 125743 NGot= 939524096 MDV= 784896523 LenX= 784896523 LenY= 784861113 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.55136539e-01 -1.25089974e+00 1.16857623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.006415834 0.022772314 -0.006371271 0.037155076 -0.020188620 -0.005507217 -0.000162438 0.041740569 0.008682518 0.028331937 -0.008764597 0.001379958 0.001827958 0.022481367 0.003161242 0.013155916 -0.015211571 -0.002621413 0.012763737 0.007668030 0.000851992 0.015240899 0.012976143 0.000831580 -0.000355287 0.020519525 -0.011027839 -0.000877731 -0.017166390 0.004335546 -0.062807235 -0.019009105 -0.003497359 0.005239518 -0.016076203 0.004719952 -0.000642841 -0.005239034 -0.000001176 -0.019876680 0.004171026 0.003314947 -0.019801821 0.000288745 0.001297898 -0.007827877 -0.017610431 -0.003263740 0.004875259 -0.007790223 -0.001986181 0.005394679 0.000357742 0.001883578 0.003198251 -0.005647989 0.001949426 -0.003861107 -0.003292741 0.001712607 -0.004554379 0.003021445 0.000154952 0.062807235 0.014697063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1497.55215638116 -1497.55219965017 -0.000043269012 -1497.55219900368 0.000000646492 -1497.55220006090 -0.000001057228 -1497.55220013905 -0.000000078144 -1497.55220016263 -0.000000023580 -1497.55220016312 -0.000000000496 -1497.55220016329 -0.000000000171 -1497.55220016329 0.000000000007 -1497.55220016 9 1.483571400298e+03 -5.812478168390e+03 1.687225097075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949816. IVT= 125743 IEndB= 125743 NGot= 939524096 MDV= 784896523 LenX= 784896523 LenY= 784861113 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= 17578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 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 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 V V V V V V -100.732098 -100.731529 -14.088954 -14.055694 -14.054771 -14.053084 -10.064471 -10.062620 -10.061767 -9.992682 -9.980812 -9.941017 -9.940540 -9.936604 -9.933936 -9.211052 -9.210497 -7.037206 -7.036656 -7.023611 -7.023045 -7.021755 -7.021211 -1.006916 -0.936102 -0.894172 -0.866323 -0.815486 -0.797385 -0.794445 -0.763756 -0.718037 -0.696481 -0.651157 -0.634770 -0.590692 -0.582052 -0.552738 -0.529038 -0.497219 -0.472234 -0.465765 -0.452367 -0.432405 -0.421122 -0.410819 -0.403926 -0.400802 -0.370359 -0.363231 -0.361285 -0.347572 -0.335130 -0.312843 -0.298886 -0.291971 -0.289715 -0.284462 -0.280485 -0.263131 -0.261610 -0.257208 -0.240252 -0.226523 -0.114607 -0.107561 -0.068048 -0.056494 -0.050166 -0.049574 -0.018368 0.024680 0.035051 0.042922 0.046111 0.053596 0.077920 0.082685 0.112026 0.120162 0.125872 0.148523 0.154063 0.162169 0.173231 0.185838 0.201453 0.207346 0.219819 0.227887 0.238417 0.250119 0.257372 0.275940 0.284533 0.291412 0.305343 0.309657 0.320729 0.327375 0.328017 0.328568 0.339984 0.343497 0.346229 0.361309 0.368108 0.369513 0.376596 0.394367 0.395781 0.412925 0.414051 0.425836 0.434710 0.449482 0.456905 0.468572 0.502798 0.520128 0.530293 0.534865 0.538631 0.540999 0.570057 0.582001 0.582076 0.591208 0.597614 0.614906 0.635408 0.666543 0.676647 0.687871 0.690616 0.696863 0.702872 0.708968 0.729160 0.753208 0.760690 0.774601 0.814851 0.829622 0.858247 0.902302 0.902994 0.943806 0.961768 0.980253 1.000017 1.072374 1.095821 1.124153 1.131013 1.142251 1.213785 1.282037 1.337627 1.354252 1.408548 1.430768 1.461770 5.843316 5.855579 5.864242 5.873851 5.878516 5.884581 7.626817 8.766035 8.864491 22.255769 22.374684 22.385678 22.391021 22.516135 22.531701 22.611750 22.661070 22.746242 31.422110 31.452649 31.472227 31.494245 217.657263 217.779082 137.016746 137.016756 22.044291 22.044871 22.044504 22.045044 15.956943 15.956601 15.956784 15.957044 15.956917 15.954666 15.955918 15.955014 15.953132 21.398161 21.398127 20.478355 20.478331 20.497035 20.497021 20.499087 20.499057 1.821146 1.954354 2.149446 2.092479 1.462925 2.749957 2.864433 1.003745 1.709876 1.423250 1.887515 2.202378 1.685778 1.653733 1.699676 1.678227 1.379051 1.449709 1.202911 1.994106 1.526110 1.786433 1.696090 1.276554 1.156676 1.569766 1.674518 1.119148 1.748112 1.405991 1.368920 2.348068 2.428821 2.052763 2.253612 1.282009 0.760919 2.068785 2.098488 1.136230 1.402586 2.002283 1.877591 1.422312 1.475491 3.116944 1.717331 2.918759 2.358633 1.204431 0.456174 0.385808 0.390357 1.607961 1.554217 1.447676 1.944143 1.673601 1.626317 1.928677 1.810356 1.719328 1.046314 1.165260 1.712235 2.067093 1.492463 1.325850 1.466764 1.281375 1.441584 1.564026 1.325383 1.398618 1.747001 1.429732 1.390675 1.587679 1.681959 2.146981 1.384636 1.968684 2.316067 2.365143 1.511005 2.301067 2.101983 2.501874 1.521318 1.805708 2.068170 1.339732 3.080390 2.634020 1.242051 3.823965 2.149156 2.089977 2.359124 2.032007 2.472064 2.602400 2.248524 2.390898 3.228369 2.285227 2.566485 1.919605 3.013799 2.468738 2.918102 2.391671 2.915924 2.811238 2.801987 2.497024 2.669056 2.630059 2.394206 2.786319 2.428210 2.667491 2.873881 2.596945 2.889231 2.803508 2.952340 2.595007 3.237070 3.139084 2.577124 3.816063 2.969190 2.635352 3.902457 2.992730 3.970271 3.694410 3.919324 3.375898 16.516806 16.515328 16.514853 16.578842 16.518539 16.577362 3.600622 34.673468 34.903031 57.404007 57.394187 57.399991 57.400432 57.397753 57.405925 57.390854 57.396430 57.381694 80.073709 80.071383 80.071752 80.070202 561.894478 562.028087 1.483571400298D+03 PT1470.200S Fri May 5 17:19:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl Cl N N N N C C C C C C C C C H H H H H 0.032813 0.097081 0.098595 -0.437486 0.012428 0.015928 0.119371 0.506626 -0.241255 -0.449125 0.089247 -0.240899 -0.190030 -0.212448 -0.296838 -0.270839 0.331258 0.291451 0.245378 0.243970 0.254774 0.00000 -14.05308 -10.06447 -10.06262 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0.58200 0.58208 0.59121 0.59761 0.61491 0.63541 0.66654 0.67665 0.68787 0.69062 0.69686 0.70287 0.70897 0.72916 0.75321 0.76069 0.77460 0.81485 0.82962 0.85825 0.90230 0.90299 0.94381 0.96177 0.98025 1.00002 1.07237 1.09582 1.12415 1.13101 1.14225 1.21378 1.28204 1.33763 1.35425 1.40855 1.43077 1.46177 5.84332 5.85558 5.86424 5.87385 5.87852 5.88458 7.62682 8.76603 8.86449 22.25577 22.37468 22.38568 22.39102 22.51613 22.53170 22.61175 22.66107 22.74624 31.42211 31.45265 31.47223 31.49424 217.65726 217.77908 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 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|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|V|V|V|V|V|V -100.73210 -100.73153 -14.08895 -14.05569 -14.05477 -14.05308 -10.06447 -10.06262 -10.06177 -9.99268 -9.98081 -9.94102 -9.94054 -9.93660 -9.93394 -9.21105 -9.21050 -7.03721 -7.03666 -7.02361 -7.02305 -7.02176 -7.02121 -1.00692 -0.93610 -0.89417 -0.86632 -0.81549 -0.79738 -0.79444 -0.76376 -0.71804 -0.69648 -0.65116 -0.63477 -0.59069 -0.58205 -0.55274 -0.52904 -0.49722 -0.47223 -0.46576 -0.45237 -0.43241 -0.42112 -0.41082 -0.40393 -0.40080 -0.37036 -0.36323 -0.36128 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1.17442 0.81423 0.77697 0.49108 0.89524 0.84310 0.78818 0.24113 -0.00497 0.21315 0.48631 0.16477 0.50148 0.16185 0.51406 0.25109 0.51402 0.24530 0.51144 0.23032 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl Cl N N N N C C C C C C C C C H H H H H 0.019933 0.041784 0.043706 -0.407317 -0.015133 -0.006000 0.119620 0.470805 -0.239220 -0.450635 0.122430 -0.202611 -0.185140 -0.231554 -0.267489 -0.232544 0.348923 0.336673 0.234856 0.240676 0.258235 0.00000 -1.30910982e+00 -1.48364571e+00 1.52986173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3274 -3.7711 0.3889 5.0442 -121.6261 -112.1570 -116.8491 6.9954 -0.4590 -0.5344 -4.7487 4.7204 0.0283 6.9954 -0.4590 -0.5344 -142.4916 -120.4050 6.6799 -34.7903 -71.2855 9.1330 2.0046 -33.6007 4.8241 4.0292 -6720.1085 -2111.8483 -146.8973 323.7466 56.8376 318.4990 64.2686 68.9730 82.2674 -1499.0864 -1191.4661 -410.2343 21.6400 17.6407 90.9368 0 -1497.5522002 7.809E-9 8.988E-5 -3.5305701,3.5095031,0.021067,5.2008935,-0.3412651,-0.3973473 C01 [X(C9H5Br1Cl2N4)] -1.3091098 -1.4836457 0.1529862 @ -0.000008192 0.000074665 -0.000000591 -0.000060136 0.000005943 0.000019266 0.000006428 -0.000064033 -0.000026351 -0.000003038 -0.000035555 -0.000114215 -0.000015687 0.000169446 -0.000201482 -0.000066975 -0.000085361 -0.000111862 0.000033529 -0.000090974 -0.000009894 0.000052620 0.000070430 -0.000009887 -0.000051920 0.000127098 -0.000037057 -0.000057248 -0.000050562 -0.000021467 -0.000022091 -0.000148729 0.000454613 0.000063449 -0.000181279 0.000016390 0.000057005 0.000015615 0.000013714 -0.000082972 0.000042737 0.000000520 0.000145790 0.000080133 -0.000111074 -0.000005881 0.000063225 0.000132644 0.000005286 0.000002397 -0.000011135 0.000011561 -0.000020732 0.000016486 0.000000719 -0.000000371 0.000003695 -0.000012787 -0.000000755 -0.000000671 0.000010542 0.000026662 -0.000001644 314.93309999999985 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21BrClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000035297 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H5BrCl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.93309999999985 0 1 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21BrClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6383.inp" -scrdir="/scratch/" chk=000035297-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 000035297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000105 0.027666 0.006905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.181045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.1294675594 187 423 187 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.93309999999985 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21BrClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.664594 0.000000 6.172909 5.372380 0.000000 5.404311 5.000704 5.079362 0.000000 5.200821 4.509393 2.681727 2.397655 0.000000 7.221177 2.684840 4.502705 2.318436 2.439231 0.000000 7.537580 2.691819 2.689290 4.111586 2.424732 2.421573 0.000000 4.231557 6.393082 5.553611 1.423297 3.036106 3.709407 5.200777 0.000000 2.904463 7.063855 4.993560 2.501787 2.945951 4.472150 5.356590 1.419701 0.000000 4.760207 7.337996 6.974850 2.419028 4.432590 4.690272 6.482782 1.421247 2.462896 0.000000 5.831957 3.959209 3.944697 1.368033 1.376303 1.389266 2.745496 2.544302 3.111516 3.749289 0.000000 1.961443 8.466096 6.083635 3.756858 4.306310 5.854296 6.729487 2.425072 1.407170 2.798773 4.509029 0.000000 4.235390 8.699571 7.774530 3.718827 5.426448 6.029789 7.649657 2.449184 2.838254 1.407520 4.975077 2.421454 0.000000 2.917869 9.221230 7.406849 4.263193 5.396274 6.542949 7.776770 2.841955 2.473444 2.454089 5.304640 1.409735 1.414578 0.000000 7.875018 1.799714 3.926599 3.517493 2.709784 1.339083 1.364000 4.824859 5.340096 5.932655 2.294311 6.747233 7.226003 7.598040 0.000000 6.226638 3.921552 1.799683 3.569483 1.347100 2.703043 1.355304 4.370517 4.247796 5.750744 2.287481 5.565861 6.772944 6.715242 2.263337 0.000000 6.282946 4.877514 5.917349 1.025092 3.262602 2.352689 4.561352 2.090636 3.390150 2.537060 1.996131 4.515696 3.941706 4.770169 3.684049 4.282492 0.000000 3.017575 6.647982 3.945022 2.757180 2.227057 4.236227 4.633789 2.180166 1.090292 3.450009 2.852966 2.187908 3.928533 3.463859 4.861894 3.406734 3.765711 0.000000 5.857011 7.153833 7.584216 2.627139 4.937535 4.635801 6.712870 2.188003 3.456521 1.096805 3.986833 3.895574 2.173619 3.445100 5.954743 6.180486 2.292422 4.356332 0.000000 5.090846 9.482169 8.856498 4.587629 6.461744 6.852634 8.620444 3.440270 3.932813 2.169519 5.904149 3.416048 1.094559 2.172979 8.102162 7.803983 4.625055 5.023088 2.497439 0.000000 3.024913 10.310208 8.265125 5.356073 6.405781 7.633861 8.808324 3.934890 3.460325 3.447406 6.384045 2.183774 2.187777 1.092962 8.675002 7.703018 5.843262 4.364160 4.351091 2.515138 0.000000 C9H5BrCl2N4 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 0 314.93309999999985 AuxInfo=1/0/N:13,14,10,9,12,8,15,16,11,1,2,3,4,7,6,5/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:21BrClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s1s9;s10;s12s13;s2s6s7;s3s5s7;s4;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5505021 0.1455754 0.1151313 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= 6441 NPrTT= 31960 LenC2= 5601 LenP2D= 18337. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.24D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1497.29346146158 -1497.26501754363 0.028443917947 -1497.53455109961 -0.269533555981 -1497.52689888250 0.007652217110 -1497.54815306305 -0.021254180546 -1497.55203296133 -0.003879898284 -1497.55219469929 -0.000161737958 -1497.55221775027 -0.000023050985 -1497.55221864482 -0.000000894544 -1497.55221887771 -0.000000232897 -1497.55221894755 -0.000000069835 -1497.55221895390 -0.000000006354 -1497.55221895437 -0.000000000465 -1497.55221895446 -0.000000000090 -1497.55221895451 -0.000000000048 -1497.55221895 15 1.483571454091e+03 -5.812478175387e+03 1.687225034782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950116. IVT= 126043 IEndB= 126043 NGot= 939524096 MDV= 784896223 LenX= 784896223 LenY= 784860813 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157830765. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 1.19D-14 1.52D-09 XBig12= 6.51D+02 1.70D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.19D-14 1.52D-09 XBig12= 1.45D+02 2.54D+00. 63 vectors produced by pass 2 Test12= 1.19D-14 1.52D-09 XBig12= 1.34D+00 1.66D-01. 63 vectors produced by pass 3 Test12= 1.19D-14 1.52D-09 XBig12= 2.91D-03 6.63D-03. 61 vectors produced by pass 4 Test12= 1.19D-14 1.52D-09 XBig12= 1.19D-06 1.25D-04. 20 vectors produced by pass 5 Test12= 1.19D-14 1.52D-09 XBig12= 1.45D-10 1.43D-06. 2 vectors produced by pass 6 Test12= 1.19D-14 1.52D-09 XBig12= 3.32D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 336 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.182 2.459 200.508 0.179 0.084 56.564 481.991 3.509 419.310 0.438 0.217 82.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1083.300S Fri May 5 17:24:26 2017 -100.73211 -100.73153 -14.08896 -14.05570 -14.05476 -14.05308 -10.06447 -10.06262 -10.06177 -9.99268 -9.98081 -9.94101 -9.94053 -9.93661 -9.93393 -9.21107 -9.21050 -7.03722 -7.03666 -7.02363 -7.02305 -7.02177 -7.02121 -1.00691 -0.93610 -0.89417 -0.86632 -0.81548 -0.79739 -0.79444 -0.76375 -0.71804 -0.69648 -0.65116 -0.63477 -0.59069 -0.58205 -0.55274 -0.52904 -0.49722 -0.47223 -0.46576 -0.45237 -0.43241 -0.42112 -0.41082 -0.40392 -0.40080 -0.37036 -0.36323 -0.36128 -0.34757 -0.33513 -0.31284 -0.29889 -0.29198 -0.28972 -0.28446 -0.28048 -0.26315 -0.26161 -0.25720 -0.24025 -0.22653 -0.11460 -0.10756 -0.06805 -0.05648 -0.05016 -0.04957 -0.01837 0.02467 0.03505 0.04290 0.04611 0.05362 0.07792 0.08271 0.11203 0.12017 0.12587 0.14851 0.15407 0.16219 0.17322 0.18586 0.20137 0.20736 0.21982 0.22787 0.23844 0.25011 0.25747 0.27596 0.28454 0.29147 0.30532 0.30968 0.32073 0.32737 0.32807 0.32860 0.33999 0.34351 0.34625 0.36132 0.36811 0.36952 0.37661 0.39440 0.39579 0.41296 0.41405 0.42586 0.43471 0.44949 0.45691 0.46857 0.50280 0.52017 0.53029 0.53487 0.53863 0.54100 0.57004 0.58198 0.58207 0.59120 0.59762 0.61490 0.63535 0.66653 0.67664 0.68785 0.69055 0.69690 0.70285 0.70905 0.72912 0.75322 0.76073 0.77464 0.81488 0.82958 0.85828 0.90231 0.90301 0.94380 0.96179 0.98024 1.00001 1.07242 1.09591 1.12418 1.13096 1.14225 1.21378 1.28199 1.33765 1.35421 1.40857 1.43076 1.46176 5.84331 5.85558 5.86425 5.87384 5.87853 5.88458 7.62674 8.76604 8.86449 22.25577 22.37468 22.38568 22.39102 22.51614 22.53171 22.61175 22.66108 22.74625 31.42211 31.45265 31.47223 31.49425 217.65726 217.77907 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 Br Cl Cl N N N N C C C C C C C C C H H H H H 0.019889 0.041776 0.043855 -0.407471 -0.015097 -0.005957 0.119655 0.470983 -0.239269 -0.450639 0.122712 -0.202694 -0.185103 -0.231508 -0.267490 -0.232970 0.348926 0.336647 0.234873 0.240661 0.258220 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 15 16 Br Cl Cl N N N N C C C C C C C C C 0.019889 0.041776 0.043855 -0.058545 -0.015097 -0.005957 0.119655 0.470983 0.097378 -0.215766 0.122712 -0.202694 0.055559 0.026712 -0.267490 -0.232970 0.00000 -9.48429779e-01 -1.74324341e+00 -3.32827528e-03 2.73181812e+02 2.45858112e+00 2.00508377e+02 1.78627665e-01 8.39752712e-02 5.65635561e+01 -3.4754 -3.3038 -0.0017 -0.0009 0.0011 2.7804 21.8122 50.5874 51.5896 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 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