Gaussian 09 GINC-KIMIK2076 CBGUSER 000232788 EM64L-G09RevD.01 15-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 274.32989999999995 0 1 AuxInfo=1/0/N:9,7,8,10,11,1,2,3,4,5,6/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13BrClClClN2N2C3C3CC3C3HH/rB:;;;;;s5;s2s7;s1s7;s3s6s8;s4s5s6;s9;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17458.inp" -scrdir="/scratch/" chk=000232788.chk nprocshared=4 mem=3GB #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 000232788 1 2 3 4 5 6 7 8 9 10 11 12 13 79 35 35 35 14 14 12 12 12 12 12 1 1 78.9183361 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 6 6 7 7 8 9 9 9 8 10 11 7 11 10 11 8 9 10 12 13 1.9554 1.6916 1.7034 1.7041 1.365 1.3696 1.3558 1.3727 1.4068 1.4868 1.4121 1.1077 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 5 5 8 2 2 7 1 1 1 7 7 12 3 3 6 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 8 9 9 7 10 10 7 12 13 12 13 13 6 8 8 5 6 6 116.3247 116.7978 122.2147 112.9056 124.8797 120.6768 122.1526 117.1706 104.2749 109.4329 109.4149 112.8129 112.8127 107.9973 117.8204 120.2029 121.9767 117.5859 116.8986 125.5155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 11 11 10 10 5 5 9 9 5 5 5 8 8 8 2 2 7 7 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 7 7 11 11 10 10 11 11 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 9 4 6 3 8 4 5 2 10 2 10 1 12 13 1 12 13 3 6 3 6 0.0 -179.9995 -179.997 0.004 179.9932 0.0013 179.9964 -0.0046 179.9958 -0.0029 -0.0048 179.9966 0.0009 -118.649 118.629 -179.9986 61.3515 -61.3705 0.0118 -179.9964 -179.9895 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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 13 13 13 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= 3321 NPrTT= 15619 LenC2= 2988 LenP2D= 9857. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 2.13D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00939 0.01531 0.01962 0.01995 0.02041 0.02094 0.02128 0.02268 0.06957 0.07879 0.16001 0.16065 0.17900 0.21988 0.22239 0.24700 0.24974 0.25000 0.25089 0.25310 0.26817 0.28049 0.32835 0.33043 0.34839 0.36395 0.38215 0.42817 0.43567 0.48722 0.50660 0.51180 0.53789 RFO step: Lambda=-6.76867795D-07. 1 2 3 0.00124011 0.00000188 0.00000000 0.00000217 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.77145 3.40410 3.40275 3.39814 2.57599 2.55018 2.54109 2.55577 2.69297 2.86323 2.67424 2.08344 2.08340 2.04291 2.02878 2.09477 2.10450 2.08392 2.10026 2.12935 2.05357 2.00103 1.85374 1.85357 1.92932 1.92970 1.89136 2.04608 2.10992 2.12718 2.03462 2.02940 2.21916 0.00016 -3.14144 -3.14100 -0.00133 3.14134 0.00012 3.14087 0.00119 -3.14091 0.00096 0.00070 -3.14062 -0.00192 -2.09630 2.09252 3.13966 1.04528 -1.04908 -0.00046 3.14076 3.14086 -0.00111 0.00012 -0.00005 -0.00018 -0.00006 0.00009 -0.00004 0.00007 0.00012 -0.00005 0.00003 0.00018 -0.00003 -0.00003 -0.00012 0.00001 0.00018 -0.00020 0.00002 0.00004 0.00006 -0.00010 -0.00006 0.00008 0.00007 -0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00005 -0.00002 -0.00003 -0.00007 0.00006 0.00004 0.00000 0.00008 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00004 -0.00004 0.00005 0.00010 -0.00006 0.00011 0.00008 0.00001 -0.00004 0.00014 -0.00002 -0.00002 -0.00009 0.00006 0.00016 -0.00030 0.00014 -0.00011 0.00020 -0.00009 -0.00039 0.00012 0.00011 0.00006 0.00007 0.00006 -0.00003 0.00008 -0.00005 -0.00002 0.00000 0.00002 0.00004 0.00011 0.00015 -0.00014 -0.00016 0.00003 -0.00019 0.00010 0.00008 0.00007 0.00002 0.00001 -0.00008 0.00000 -0.00016 -0.00002 0.00006 -0.00010 0.00008 -0.00012 0.00008 -0.00012 0.00051 -0.00031 -0.00068 -0.00024 0.00024 -0.00005 0.00013 0.00025 -0.00017 0.00019 0.00040 -0.00006 -0.00006 -0.00052 0.00001 0.00065 -0.00082 0.00017 0.00012 0.00023 -0.00035 -0.00024 0.00045 0.00041 -0.00022 -0.00030 -0.00004 0.00009 -0.00008 -0.00001 0.00003 -0.00025 0.00023 -0.00114 -0.00166 -0.00356 0.00300 0.00223 -0.00010 0.00418 -0.00236 -0.00078 -0.00097 -0.00026 -0.00046 -0.00024 -0.00049 -0.00010 -0.00075 -0.00101 -0.00061 -0.00099 0.00143 -0.00079 0.00163 0.00051 -0.00035 -0.00072 -0.00019 0.00034 -0.00010 0.00024 0.00033 -0.00017 0.00015 0.00054 -0.00008 -0.00008 -0.00061 0.00006 0.00080 -0.00112 0.00031 0.00000 0.00044 -0.00044 -0.00063 0.00057 0.00052 -0.00016 -0.00023 0.00002 0.00007 -0.00001 -0.00006 0.00001 -0.00026 0.00025 -0.00109 -0.00155 -0.00341 0.00286 0.00207 -0.00007 0.00399 -0.00226 -0.00069 -0.00090 -0.00024 -0.00045 -0.00032 -0.00049 -0.00026 -0.00077 -0.00094 -0.00071 -0.00091 0.00131 -0.00070 0.00152 3.77196 3.40375 3.40203 3.39795 2.57633 2.55008 2.54133 2.55610 2.69280 2.86338 2.67478 2.08335 2.08332 2.04230 2.02884 2.09557 2.10339 2.08423 2.10026 2.12979 2.05313 2.00039 1.85430 1.85408 1.92915 1.92947 1.89138 2.04615 2.10992 2.12711 2.03463 2.02914 2.21941 -0.00093 3.14019 3.13877 0.00153 -3.13977 0.00005 -3.13833 -0.00107 3.14158 0.00006 0.00046 -3.14107 -0.00223 -2.09679 2.09227 3.13889 1.04434 -1.04979 -0.00137 -3.14112 3.14015 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000071 0.004644 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.141005e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 6 6 7 7 8 9 9 9 8 10 11 7 11 10 11 8 9 10 12 13 1.9958 1.8014 1.8007 1.7982 1.3632 1.3495 1.3447 1.3525 1.4251 1.5152 1.4151 1.1025 1.1025 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-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 7 10 5 5 8 2 2 7 1 1 1 7 7 12 3 3 6 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 8 9 9 7 10 10 7 12 13 12 13 13 6 8 8 5 6 6 117.0503 116.2405 120.0213 120.5791 119.3996 120.3361 122.0028 117.6611 114.6504 106.2112 106.2015 110.5417 110.5636 108.3671 117.232 120.8897 121.8783 116.5753 116.2761 127.1485 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 11 11 7 7 11 11 10 10 5 5 9 9 5 5 5 8 8 8 2 2 7 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 7 7 11 11 10 10 11 11 8 8 8 8 9 9 9 9 9 9 10 10 10 8 9 4 6 3 8 4 5 2 10 2 10 1 12 13 1 12 13 3 6 3 0.0093 180.0085 180.0339 -0.0761 -180.0142 0.0066 -180.0416 0.0681 180.0392 0.0549 0.0399 -179.9444 -0.11 -120.109 119.8927 179.8893 59.8903 -60.108 -0.0263 -180.0478 179.9578 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 274.32989999999995 AuxInfo=1/0/N:9,7,8,10,11,1,2,3,4,5,6/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13BrClClClN2N2C3C3CC3C3HH/rB:;;;;;s5;s2s7;s1s7;s3s6s8;s4s5s6;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 5.035809 0.000000 6.701730 3.169559 0.000000 4.672976 6.118238 5.243415 0.000000 2.580249 3.974484 4.484471 2.634610 0.000000 5.000923 3.981343 2.625935 2.627682 2.438073 0.000000 2.732744 2.696126 3.986910 3.887644 1.365038 2.774357 0.000000 4.121770 1.691648 2.704805 4.426651 2.426902 2.420730 1.406801 0.000000 1.955428 3.128942 5.269862 5.004372 2.377734 4.256481 1.486766 2.565488 0.000000 5.058638 2.719972 1.703444 3.878357 2.781171 1.355777 2.405710 1.412111 3.814589 0.000000 3.907106 4.414152 3.890202 1.704092 1.369567 1.372678 2.323175 2.722595 3.640417 2.323888 0.000000 2.547967 3.121900 5.550509 5.710624 3.137730 4.822802 2.171335 2.940588 1.107743 4.243118 4.324202 0.000000 2.547781 3.122240 5.550550 5.710551 3.137677 4.822802 2.171407 2.940750 1.107839 4.243198 4.324164 1.792413 0.000000 0.6746721 0.3576090 0.2340745 -10.05023 -10.04330 -10.01460 -10.00992 -9.97783 -9.24003 -9.22983 -9.21839 -7.06554 -7.05544 -7.05185 -7.05091 -7.04415 -7.04214 -7.04029 -7.03075 -7.02873 -0.97311 -0.89578 -0.88287 -0.84010 -0.81865 -0.77803 -0.72477 -0.67490 -0.61623 -0.59633 -0.54666 -0.49594 -0.46651 -0.46558 -0.43993 -0.42827 -0.41740 -0.38766 -0.36909 -0.35559 -0.33431 -0.31665 -0.31117 -0.30801 -0.29881 -0.29502 -0.26463 -0.26041 -0.24775 -0.21151 -0.11415 -0.10414 -0.05828 -0.02965 -0.00432 0.02173 0.02418 0.04155 0.04238 0.04591 0.11377 0.13063 0.16339 0.16716 0.17705 0.20953 0.21103 0.22339 0.22914 0.25166 0.26285 0.29470 0.30750 0.31521 0.31723 0.34424 0.36151 0.37120 0.37908 0.40049 0.41264 0.43111 0.44110 0.46106 0.48067 0.48546 0.51431 0.53304 0.53394 0.57462 0.60946 0.62403 0.63323 0.65364 0.67430 0.67949 0.68357 0.70370 0.70569 0.71728 0.77555 0.78899 0.81273 0.85288 0.89417 0.94781 0.98680 1.03396 1.04928 1.12770 1.17005 1.19194 1.38256 1.39063 5.81387 5.82170 5.84332 5.84479 5.85264 5.87148 5.87206 5.88011 5.91086 7.20652 8.76827 8.87571 8.92570 22.27584 22.38841 22.49097 22.57283 22.65615 31.46708 31.49185 217.64750 217.79794 217.85260 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 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 -100.75871 -100.74877 -100.73748 -14.05640 -14.04883 -10.05023 -10.04330 -10.01460 -10.00992 -9.97783 -9.24003 -9.22983 -9.21839 -7.06554 -7.05544 -7.05185 -7.05091 -7.04415 -7.04214 -7.04029 -7.03075 -7.02873 -0.97311 -0.89578 -0.88287 -0.84010 -0.81865 -0.77803 -0.72477 -0.67490 -0.61623 -0.59633 -0.54666 -0.49594 -0.46651 -0.46558 -0.43993 -0.42827 -0.41740 -0.38766 -0.36909 -0.35559 -0.33431 -0.31665 -0.31117 -0.30801 -0.29881 -0.29502 -0.26463 -0.26041 -0.24775 -0.21151 -0.11415 -0.10414 -0.05828 -0.02965 -0.00432 0.02173 0.02418 0.04155 0.04238 0.04591 0.11377 0.13063 0.16339 0.16716 0.17705 0.20953 0.21103 0.22339 0.22914 0.25166 0.26285 0.29470 0.30750 0.31521 0.31723 0.34424 0.36151 0.37120 0.37908 0.40049 0.41264 0.43111 0.44110 0.46106 0.48067 0.48546 0.51431 0.53304 0.53394 0.57462 0.60946 0.62403 0.63323 0.65364 0.67430 0.67949 0.68357 0.70370 0.70569 0.71728 0.77555 0.78899 0.81273 0.85288 0.89417 0.94781 0.98680 1.03396 1.04928 1.12770 1.17005 1.19194 1.38256 1.39063 5.81387 5.82170 5.84332 5.84479 5.85264 5.87148 5.87206 5.88011 5.91086 7.20652 8.76827 8.87571 8.92570 22.27584 22.38841 22.49097 22.57283 22.65615 31.46708 31.49185 217.64750 217.79794 217.85260 -0.00002 -0.00001 -0.00002 0.00001 0.00007 -0.00007 -0.00014 -0.00015 0.00002 0.00008 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0.03928 -0.02842 -0.01803 -0.00376 0.04637 0.05889 -0.10491 0.05689 -0.05318 -0.07999 0.01930 -0.12246 -0.00406 0.00587 -0.06806 -0.07599 -0.04573 0.10493 0.04407 -0.06196 -0.05393 0.02548 0.14152 0.19550 0.32117 0.04378 0.23055 0.05877 -1.06485 -0.19031 0.02069 -0.90562 -0.07384 -0.24296 0.00368 0.01315 -0.00597 0.00395 -0.00225 -0.00005 -0.00030 0.00032 -0.01279 0.08278 0.02003 0.00598 -0.00732 0.02087 0.00440 -0.00389 0.00494 -0.00334 -0.00249 0.00080 0.00562 0.00116 -0.00112 0.00001 0.00003 0.00003 0.00002 0.00014 0.00063 0.00063 0.00114 0.00028 0.00330 0.00042 0.00074 0.00099 -0.00005 0.00005 -0.00032 0.00078 -0.00001 -0.00014 0.00008 -0.00036 -0.00011 -0.01480 0.00227 -0.01045 0.00506 0.00090 -0.01268 0.00137 -0.00793 0.00082 0.03554 0.00052 0.03560 -0.00649 0.05117 -0.02803 0.06755 -0.03846 0.00495 0.08431 -0.04524 0.00454 0.04904 0.02244 0.01246 -0.01619 0.05218 -0.02150 0.03506 -0.14452 0.02510 -0.13611 0.07795 -0.02003 0.01767 0.07392 0.33147 -0.33626 0.27042 0.15488 -0.33567 -1.15978 -0.86710 -0.13068 1.69831 0.35075 -0.01170 0.72084 -0.13212 -0.25632 -0.60176 -1.10685 0.25902 0.46598 -0.13895 -0.21730 0.26506 -0.71684 -0.01519 0.03973 -0.35890 0.65865 -0.25702 0.05121 0.01475 0.03888 0.37840 -0.08360 0.22368 0.01954 -0.20454 0.21713 -0.01280 0.28550 0.16600 -0.20248 0.02705 -0.01382 0.20612 -0.26938 -0.13454 -0.09904 -0.50673 -0.02075 -0.52653 -1.47208 -0.39895 -0.83443 0.18479 2.29730 0.13459 -0.03814 1.09460 0.16442 0.33889 0.03270 0.04143 0.02695 0.00632 -0.01991 0.00004 0.00978 -0.00935 -0.05680 -0.06584 -0.07951 -0.03660 0.00803 -0.09517 -0.01801 0.05465 -0.10084 -0.05075 -0.00183 -0.00564 -0.01815 -0.00585 0.00196 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00018 -0.00022 -0.00018 -0.00025 -0.00019 -0.00014 -0.00026 -0.00026 -0.00001 -0.00001 0.00004 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00557 -0.00469 0.01499 -0.01052 0.00066 0.05981 -0.01106 -0.06327 0.01333 0.11171 0.00200 0.07062 -0.02179 -0.11135 -0.05607 -0.16229 -0.08258 -0.00512 0.08186 0.07248 0.00438 -0.07053 0.02123 0.00406 -0.01530 -0.03492 -0.03431 -0.00722 0.07849 0.01335 0.07488 -0.02711 -0.01359 0.00462 0.00802 -0.06339 -0.03639 0.01005 0.01548 -0.01762 -0.07310 -0.04537 0.00293 -0.10767 0.00267 0.07708 0.04805 0.00709 0.00645 -0.02383 0.10500 0.02367 0.07127 0.01270 0.00312 -0.04432 0.03718 0.02836 -0.03225 -0.05564 -0.03937 -0.02839 -0.01798 0.00367 0.04639 0.05894 -0.10493 0.05776 0.05222 -0.08001 0.01938 -0.12254 0.00405 -0.00598 -0.06799 -0.07609 0.04574 0.10519 -0.04342 -0.06196 -0.05397 0.02535 0.14172 0.19557 0.32154 0.04361 0.23117 0.05840 1.06482 -0.18986 0.02048 -0.90535 -0.07378 -0.24300 -0.00365 0.01314 0.00595 0.00398 0.00226 -0.00004 -0.00030 0.00032 -0.01277 0.08281 0.02003 0.00598 -0.00733 0.02086 0.00440 -0.00388 0.00492 -0.00335 -0.00249 0.00080 0.00562 0.00116 -0.00113 0.00001 0.00003 0.00003 0.00002 0.00014 0.00063 0.00063 0.00114 0.00028 0.00330 0.00042 0.00074 0.00099 -0.00005 0.00005 0.00032 0.00078 -0.00001 0.00014 0.00008 0.00036 -0.00011 -0.01481 0.00228 -0.01045 0.00506 0.00090 -0.01269 0.00137 -0.00792 0.00082 0.03554 0.00051 0.03560 -0.00639 -0.05119 -0.02797 -0.06759 -0.03845 -0.00496 0.08429 0.04537 0.00457 -0.04906 0.02244 0.01248 -0.01620 -0.05219 -0.02142 -0.03505 0.14450 0.02507 0.13617 -0.07796 -0.01997 0.01786 0.07388 -0.33232 -0.33613 0.27437 -0.14604 -0.33606 -1.16018 -0.86717 -0.13331 -1.69732 0.35238 -0.01214 0.71971 0.13450 -0.25683 -0.60142 1.10650 0.25915 0.46476 0.13956 -0.21655 0.26533 0.71602 -0.01602 0.03995 -0.35727 -0.65876 -0.25651 0.05191 -0.01468 0.03902 0.37903 -0.08408 0.22338 -0.02334 -0.20461 0.21682 -0.01314 -0.28562 -0.16571 -0.20277 0.02685 0.01437 0.20501 0.27025 -0.13445 -0.09925 -0.50669 -0.02087 -0.52660 -1.47313 -0.39860 -0.83579 0.18568 -2.29635 0.13360 -0.03782 1.09394 0.16409 0.33905 -0.03266 0.04154 -0.02694 0.00619 0.01995 0.00001 0.00979 -0.00934 -0.05685 -0.06572 -0.07958 -0.03662 0.00798 -0.09518 -0.01804 0.05464 -0.10084 -0.05074 -0.00184 -0.00566 -0.01816 -0.00586 0.00195 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 13 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|13 H 1S|2S 1.21547 0.76991 1.38992 0.90497 1.34687 0.52961 0.15390 0.52776 0.02438 0.01928 0.02257 0.74383 1.22402 0.97480 1.00897 1.09651 0.91641 1.79577 1.79247 1.80050 0.22709 0.22727 0.22725 0.84372 0.80286 0.89770 0.75671 0.68602 0.89472 0.74384 1.22400 0.97493 1.00903 1.10133 0.90169 1.80089 1.78603 1.80143 0.22666 0.22782 0.22717 0.90930 0.72000 0.90927 0.85828 0.55103 0.91979 0.74384 1.22400 0.97487 1.00910 1.10372 0.89637 1.79624 1.79229 1.79975 0.22692 0.22720 0.22730 0.85096 0.80085 0.88779 0.76262 0.68091 0.88652 1.15988 0.83007 0.90044 0.75216 0.93601 1.11126 0.85674 -0.03809 0.23496 0.25665 1.15976 0.83031 0.88975 0.72535 1.14138 0.90825 0.87656 0.24544 -0.15364 0.24988 1.17440 0.81395 0.77523 0.23922 0.91192 0.88405 0.76978 -0.13462 -0.04271 0.15279 1.17424 0.81394 0.74349 0.60655 0.88845 0.88050 0.87316 -0.02273 0.03467 0.23256 1.17431 0.81414 0.71486 0.89218 0.91398 0.77365 0.96672 0.14450 0.12825 0.29625 1.17434 0.81404 0.76397 0.50950 0.90424 0.85183 0.82993 0.14190 -0.03026 0.21237 1.17434 0.81428 0.77824 0.50473 0.87767 0.86355 0.82514 0.21074 0.12220 0.20462 0.50046 0.19295 0.50042 0.19300 -1.8431 -2.1791 -0.8611 2.9811 -95.0218 -97.6621 -90.7891 5.2493 0.3537 0.1545 -0.5309 -3.1711 3.7019 5.2493 0.3537 0.1545 -4.3967 -50.7897 27.3301 18.7944 -22.7713 4.8498 2.2710 -14.1203 12.3523 0.6479 -1795.8801 -2208.9270 -254.3002 225.9145 -156.7833 181.2922 -151.2188 -151.6437 -172.5293 -680.9204 -329.0734 -424.8604 -47.5066 -54.0127 61.4741 0 0 0 0 0 0 0 0 0 0 0 0 0 274.32989999999995 AuxInfo=1/0/N:9,7,8,10,11,1,2,3,4,5,6/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13BrClClClN2N2C3C3CC3C3HH/rB:;;;;;s5;s2s7;s1s7;s3s6s8;s4s5s6;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 5.083334 0.000000 7.072741 3.294290 0.000000 5.354975 6.289613 5.363171 0.000000 3.107706 4.072085 4.565184 2.688121 0.000000 5.459635 4.075810 2.695649 2.686262 2.419631 0.000000 2.966680 2.805143 4.109577 3.957233 1.363156 2.789467 0.000000 4.315146 1.801372 2.803827 4.488257 2.415122 2.412627 1.425058 0.000000 1.995767 3.087597 5.341595 5.183784 2.501066 4.304541 1.515154 2.538968 0.000000 5.383402 2.819495 1.800659 3.932993 2.765013 1.344687 2.430201 1.415149 3.822016 0.000000 4.447190 4.491398 3.946356 1.798216 1.349498 1.352455 2.313550 2.690048 3.719044 2.290304 0.000000 2.535190 2.977282 5.521826 5.854530 3.224174 4.799589 2.164142 2.844190 1.102507 4.169842 4.350596 0.000000 2.535038 2.980062 5.524651 5.853496 3.223176 4.800358 2.164405 2.846003 1.102489 4.171696 4.349969 1.788022 0.000000 0.6083430 0.3229278 0.2112334 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= 134 134 134 134 134 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 3321 NPrTT= 15619 LenC2= 2977 LenP2D= 9738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 2.22D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 133 133 133 133 133 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -1693.93078471699 -1693.88968492152 0.041099795464 -1694.04964608527 -0.159961163748 -1694.04552755747 0.004118527802 -1694.08157400225 -0.036046444775 -1694.08381277249 -0.002238770242 -1694.08402139285 -0.000208620365 -1694.08403857053 -0.000017177679 -1694.08404376032 -0.000005189787 -1694.08404420804 -0.000000447723 -1694.08404423126 -0.000000023219 -1694.08404423464 -0.000000003378 -1694.08404423488 -0.000000000237 -1694.08404423490 -0.000000000018 -1694.08404423490 0.000000000001 -1694.08404423 15 1.680719260966e+03 -5.654993101172e+03 1.455150002577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791452. IVT= 78207 IEndB= 78207 NGot= 402653184 MDV= 355233663 LenX= 355233663 LenY= 355213901 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.25130927e-01 -8.57341889e-01 -3.38786877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 35 17 17 17 7 7 6 6 6 6 6 1 1 -0.035506851 0.026857032 -0.002822974 -0.036052021 -0.040550810 -0.016429456 0.020265577 -0.041060909 -0.003524035 0.024661603 0.030664104 0.011830521 0.038257043 -0.020712392 0.004707530 -0.004136549 0.006862070 0.000438834 0.014332606 0.006641592 0.004596790 0.024398884 0.033865525 0.012408266 -0.013282765 -0.006862209 -0.004501086 -0.006420813 0.042882112 0.007055113 -0.030093885 -0.042481765 -0.015436970 0.002215941 0.002311193 -0.000972750 0.001361228 0.001584458 0.002650216 0.042882112 0.021657269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1694.11436893312 -1694.11438063046 -0.000011697342 -1694.11437881733 0.000001813126 -1694.11438133132 -0.000002513988 -1694.11438136690 -0.000000035582 -1694.11438138607 -0.000000019171 -1694.11438138645 -0.000000000381 -1694.11438138650 -0.000000000051 -1694.11438138650 0.000000000004 -1694.11438138652 -0.000000000015 -1694.11438139 10 1.680081010422e+03 -5.611901256997e+03 1.433907984948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791452. IVT= 78207 IEndB= 78207 NGot= 402653184 MDV= 355233663 LenX= 355233663 LenY= 355213901 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= 9730 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 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 -100.759122 -100.745956 -100.733131 -14.069978 -14.062898 -10.062527 -10.056825 -10.028841 -10.027588 -9.989319 -9.237835 -9.224759 -9.212035 -7.064067 -7.051006 -7.049789 -7.049050 -7.038351 -7.037136 -7.035582 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8.829086 8.875270 22.263347 22.382208 22.479305 22.554987 22.627182 31.451093 31.472836 217.597372 217.738986 217.786142 137.016824 137.016785 137.016779 22.044513 22.044516 15.956690 15.956052 15.954795 15.955465 15.957098 21.398568 21.398377 21.398208 20.478943 20.478566 20.498110 20.498511 20.478243 20.497472 20.499052 20.497257 20.499173 1.844770 2.114093 2.284722 2.806078 2.823556 1.155079 2.263484 1.527338 2.245238 1.770586 1.565603 1.841137 1.057370 2.326753 1.824465 1.117467 2.030775 1.592767 1.061414 1.742326 2.307509 2.074202 2.144517 2.434620 2.311579 2.444281 2.040988 1.222585 0.843108 1.682100 1.876907 1.925211 2.337489 1.906631 3.152538 2.893863 2.129808 0.643027 0.360432 0.281548 1.159374 1.248724 1.864643 1.331362 2.054472 1.189368 1.242016 1.651419 1.805674 1.868120 1.110455 1.906171 1.436236 2.069887 1.583640 2.181504 3.018493 1.429133 2.240036 1.821925 1.503066 1.730740 2.709476 1.116136 2.673022 2.229529 3.519093 2.081083 2.424236 2.793769 2.316050 3.038337 3.006528 2.890179 2.954159 2.968625 2.675532 2.776609 2.354084 3.031105 2.587064 2.819053 2.958735 2.610145 3.042210 2.819211 2.987583 3.129625 2.570069 3.937828 3.873032 3.055530 4.112192 4.107264 16.516804 16.493180 16.509455 16.514440 16.513694 16.546055 16.551015 16.570854 16.377138 3.851649 34.474902 34.884109 34.853368 57.404539 57.399649 57.406484 57.388484 57.386243 80.071152 80.070076 561.844537 561.994282 562.056195 1.680081010422D+03 PT529.400S 2017-12-15T08:28:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl Cl Cl N N C C C C C H H 0.095356 0.083386 0.107512 0.108744 -0.000087 0.126954 0.455984 -0.224826 -0.818836 -0.171865 -0.375497 0.306593 0.306583 0.00000 -10.06253 -10.05682 -10.02884 -10.02759 -9.98932 -9.23784 -9.22476 -9.21204 -7.06407 -7.05101 -7.04979 -7.04905 -7.03835 -7.03714 -7.03558 -7.02446 -7.02271 -0.98665 -0.89549 -0.86264 -0.81658 -0.80265 -0.77890 -0.73396 -0.68560 -0.62787 -0.60769 -0.54688 -0.49325 -0.46897 -0.45594 -0.43441 -0.43358 -0.41924 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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 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 -100.75912 -100.74596 -100.73313 -14.06998 -14.06290 -10.06253 -10.05682 -10.02884 -10.02759 -9.98932 -9.23784 -9.22476 -9.21204 -7.06407 -7.05101 -7.04979 -7.04905 -7.03835 -7.03714 -7.03558 -7.02446 -7.02271 -0.98665 -0.89549 -0.86264 -0.81658 -0.80265 -0.77890 -0.73396 -0.68560 -0.62787 -0.60769 -0.54688 -0.49325 -0.46897 -0.45594 -0.43441 -0.43358 -0.41924 -0.37844 -0.37457 -0.35093 -0.32997 -0.31673 -0.31152 -0.30399 -0.29863 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-0.02071 0.01049 -0.00518 0.00536 -0.02157 -0.05982 -0.04056 0.00806 0.00895 -0.05341 -0.06346 -0.00577 -0.11221 0.01249 0.05489 0.01073 0.05951 0.00614 0.04734 0.09888 0.01153 0.00103 0.05658 -0.02601 -0.05961 0.01021 0.02482 -0.02127 0.06703 -0.05397 -0.01609 -0.02169 0.00683 0.05084 -0.06290 -0.10179 0.06165 0.07170 -0.07983 -0.07062 0.02748 0.02202 0.00588 0.03583 -0.05592 -0.12139 -0.06308 0.14741 0.05700 0.01299 -0.16611 0.10094 0.17961 0.24504 0.05910 0.25459 0.04823 1.06174 0.09784 -0.34200 -0.86848 -0.12009 -0.20075 -0.00771 0.01700 0.01483 0.00800 -0.00235 0.00328 -0.00161 -0.00032 -0.02054 0.05307 0.02854 0.00382 -0.00204 0.02058 0.00596 -0.00415 0.00664 -0.00303 -0.00210 0.00128 0.00624 0.00071 -0.00034 0.00001 0.00002 0.00004 -0.00001 0.00028 0.00076 0.00059 0.00080 0.00026 0.00346 0.00034 0.00070 0.00101 -0.00004 0.00009 0.00009 0.00059 -0.00009 0.00009 0.00007 0.00031 -0.00001 -0.01503 -0.00702 -0.00669 0.00353 0.00301 -0.01240 0.00083 -0.00703 0.00096 0.02926 0.00780 -0.03213 -0.06615 0.00977 -0.03589 -0.07622 -0.02152 -0.00310 0.08137 0.04792 0.01808 -0.03771 0.02120 0.00477 0.02666 -0.01342 -0.00853 0.03915 0.13669 0.02655 0.12759 -0.06344 -0.01352 0.01280 0.03072 -0.09706 -0.29613 -0.57994 -0.18515 0.11870 -0.87287 -1.18651 -0.21833 -1.70654 0.37870 0.58239 0.16758 -0.22958 0.45146 0.50381 0.98640 0.16566 0.03511 0.31984 -0.40797 0.24591 0.02723 0.57359 -0.17366 0.25279 -0.70780 -0.29198 -0.01696 -0.02175 0.40774 0.00713 -0.12992 -0.00611 0.35317 -0.23314 -0.11387 -0.20892 -0.21507 -0.21464 0.19107 -0.00537 0.02793 0.26022 0.11932 0.08097 -0.46506 0.71858 0.17656 -0.46931 -1.33392 -0.36635 -0.74797 0.20513 -2.21348 -0.29582 0.45377 0.97933 0.18445 0.31643 -0.01006 0.02589 -0.00130 -0.02977 -0.01527 0.01439 0.01531 -0.00141 -0.03280 -0.07145 -0.07629 -0.04153 -0.00408 -0.08876 -0.03226 0.05350 -0.11896 -0.02742 -0.00410 -0.01448 -0.01682 -0.00764 -0.00132 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 13 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|13 H 1S|2S 1.21529 0.77231 1.34863 0.92727 1.36627 0.52874 0.17424 0.54502 0.02253 0.01979 0.02133 0.74386 1.22398 0.97524 1.00925 1.09893 0.92325 1.79416 1.79221 1.80050 0.22764 0.22776 0.22760 0.81779 0.79329 0.89347 0.76922 0.73328 0.91653 0.74387 1.22396 0.97529 1.00930 1.10244 0.90761 1.80083 1.78430 1.80163 0.22704 0.22852 0.22746 0.90405 0.69062 0.90816 0.88590 0.58078 0.93899 0.74386 1.22397 0.97519 1.00942 1.10327 0.90421 1.79468 1.79236 1.79983 0.22751 0.22771 0.22765 0.82524 0.79540 0.88452 0.77113 0.72914 0.90858 1.15977 0.83024 0.89417 0.73783 0.93308 1.13381 0.86133 -0.11986 0.24252 0.23936 1.15971 0.83034 0.89005 0.71219 1.14123 0.92062 0.88165 0.22368 -0.17130 0.24433 1.17446 0.81398 0.77685 0.28546 0.90623 0.87435 0.76168 -0.13550 -0.00960 0.16827 1.17440 0.81394 0.74101 0.64382 0.85871 0.85457 0.85377 -0.04110 0.01895 0.23162 1.17435 0.81416 0.71476 0.90518 0.88910 0.76852 0.97130 0.14138 0.14798 0.26204 1.17442 0.81407 0.75681 0.56611 0.89181 0.82983 0.81546 0.11830 -0.01926 0.20566 1.17437 0.81430 0.76926 0.53880 0.86748 0.85490 0.81873 0.19156 0.14172 0.19986 0.50221 0.18915 0.50220 0.18904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl Cl Cl N N C C C C C H H 0.058570 0.032044 0.059242 0.056322 0.087736 0.167513 0.383815 -0.149703 -0.788761 -0.153218 -0.370962 0.308645 0.308757 0.00000 -8.31064843e-01 -7.69282710e-01 -3.46827214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1124 -1.9553 -0.8815 3.0104 -95.3202 -99.4277 -91.3190 3.7814 0.1111 -0.4956 0.0354 -4.0720 4.0366 3.7814 0.1111 -0.4956 8.0737 -49.8912 30.5537 15.3001 -19.0446 6.3718 6.7623 -14.2022 11.8058 0.0313 -2112.8366 -2250.8180 -267.6695 252.0938 -188.4778 192.9055 -152.1361 -182.2461 -168.0299 -715.8943 -385.3416 -435.6258 -44.3408 -62.8120 75.7255 0 -1694.1143814 3.453E-9 1.229E-4 0.0263179,-3.0274572,3.0011393,2.8113992,0.0826259,-0.3684755 C01 [X(C5H2Br1Cl3N2)] -0.8310648 -0.7692827 -0.3468272 @ 0.000012286 0.000125534 0.000034581 0.000017207 0.000040489 0.000018592 -0.000084182 0.000152905 0.000033430 -0.000008067 -0.000049797 -0.000060705 -0.000007427 0.000258632 -0.000019238 0.000114430 -0.000035998 -0.000011350 0.000221820 -0.000295859 -0.000042327 -0.000338308 -0.000044775 -0.000052216 -0.000125145 0.000055080 0.000005621 0.000243105 -0.000194262 -0.000094239 -0.000147818 0.000058046 0.000183554 0.000054611 -0.000035541 -0.000024817 0.000047487 -0.000034453 0.000029114 274.32989999999995 AuxInfo=1/0/N:9,7,8,10,11,1,2,3,4,5,6/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13BrClClClN2N2C3C3CC3C3HH/rB:;;;;;s5;s2s7;s1s7;s3s6s8;s4s5s6;s9;s9;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000232788 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H2BrCl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.32989999999995 0 1 AuxInfo=1/0/N:9,7,8,10,11,1,2,3,4,5,6/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13BrClClClN2N2C3C3CC3C3HH/rB:;;;;;s5;s2s7;s1s7;s3s6s8;s4s5s6;s9;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27036.inp" -scrdir="/scratch/" chk=000232788-Freq.chk nprocshared=4 mem=3GB #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 000232788 1 2 3 4 5 6 7 8 9 10 11 12 13 79 35 35 35 14 14 12 12 12 12 12 1 1 78.9183361 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 2 2 0 0 0 0 0 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 (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| 0.000313 0.000123 0.005275 0.001817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.133689e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.7978784555 139 303 139 52 52 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 274.32989999999995 AuxInfo=1/0/N:9,7,8,10,11,1,2,3,4,5,6/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13BrClClClN2N2C3C3CC3C3HH/rB:;;;;;s5;s2s7;s1s7;s3s6s8;s4s5s6;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 5.083334 0.000000 7.072741 3.294289 0.000000 5.354975 6.289613 5.363172 0.000000 3.107705 4.072084 4.565185 2.688122 0.000000 5.459635 4.075809 2.695649 2.686262 2.419631 0.000000 2.966680 2.805142 4.109576 3.957234 1.363156 2.789466 0.000000 4.315146 1.801371 2.803828 4.488258 2.415122 2.412627 1.425058 0.000000 1.995767 3.087596 5.341596 5.183785 2.501066 4.304541 1.515155 2.538968 0.000000 5.383401 2.819494 1.800660 3.932993 2.765012 1.344687 2.430200 1.415148 3.822016 0.000000 4.447189 4.491397 3.946356 1.798217 1.349497 1.352455 2.313549 2.690048 3.719044 2.290304 0.000000 2.535190 2.977282 5.521827 5.854531 3.224175 4.799589 2.164143 2.844191 1.102506 4.169842 4.350596 0.000000 2.535037 2.980062 5.524651 5.853497 3.223175 4.800357 2.164404 2.846003 1.102489 4.171695 4.349968 1.788023 0.000000 C5H2BrCl3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 274.32989999999995 AuxInfo=1/0/N:9,7,8,10,11,1,2,3,4,5,6/CRV:2.3,3.3,4.3,5.3,10.2,11.2/rA:13BrClClClN2N2C3C3CC3C3HH/rB:;;;;;s5;s2s7;s1s7;s3s6s8;s4s5s6;s9;s9;/rC:;;;;;;;;;;;;; 0.6083429 0.3229278 0.2112334 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= 3321 NPrTT= 15619 LenC2= 2977 LenP2D= 9738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 2.22D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 133 133 133 133 133 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -1693.97682124099 -1693.91439094002 0.062430300972 -1694.08074086089 -0.166349920866 -1694.06072803341 0.020012827476 -1694.10150742269 -0.040779389278 -1694.11413044438 -0.012623021690 -1694.11436419909 -0.000233754713 -1694.11439079398 -0.000026594889 -1694.11439825061 -0.000007456629 -1694.11439907473 -0.000000824115 -1694.11439916495 -0.000000090224 -1694.11439917452 -0.000000009567 -1694.11439917518 -0.000000000661 -1694.11439917528 -0.000000000101 -1694.11439917530 -0.000000000020 -1694.11439918 15 1.680080871040e+03 -5.611900800698e+03 1.433907652027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791672. IVT= 78427 IEndB= 78427 NGot= 402653184 MDV= 355233443 LenX= 355233443 LenY= 355213681 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652911 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48717590. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 1.08D-14 2.38D-09 XBig12= 3.06D+02 1.09D+01. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.08D-14 2.38D-09 XBig12= 1.13D+02 2.65D+00. 39 vectors produced by pass 2 Test12= 1.08D-14 2.38D-09 XBig12= 8.50D-01 1.80D-01. 39 vectors produced by pass 3 Test12= 1.08D-14 2.38D-09 XBig12= 2.33D-03 9.18D-03. 37 vectors produced by pass 4 Test12= 1.08D-14 2.38D-09 XBig12= 2.73D-06 2.31D-04. 17 vectors produced by pass 5 Test12= 1.08D-14 2.38D-09 XBig12= 5.53D-10 3.29D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 2.38D-09 XBig12= 1.37D-13 5.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 213 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.835 16.459 146.289 0.022 -0.019 41.879 267.424 47.126 298.479 0.066 -0.041 61.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.100S 2017-12-15T08:30:16.000+01:00 -100.75914 -100.74596 -100.73313 -14.06998 -14.06289 -10.06252 -10.05683 -10.02885 -10.02759 -9.98932 -9.23785 -9.22477 -9.21204 -7.06408 -7.05101 -7.04981 -7.04907 -7.03835 -7.03714 -7.03559 -7.02446 -7.02271 -0.98665 -0.89549 -0.86265 -0.81659 -0.80265 -0.77890 -0.73396 -0.68560 -0.62787 -0.60769 -0.54688 -0.49325 -0.46897 -0.45594 -0.43441 -0.43358 -0.41924 -0.37844 -0.37457 -0.35093 -0.32998 -0.31673 -0.31151 -0.30400 -0.29863 -0.29511 -0.26893 -0.26228 -0.25690 -0.24826 -0.12378 -0.11375 -0.08386 -0.06815 -0.04951 -0.01376 0.01538 0.03150 0.04029 0.04473 0.10570 0.11873 0.15377 0.15700 0.17136 0.20991 0.21632 0.21740 0.22938 0.25529 0.25859 0.29556 0.30710 0.30837 0.31878 0.33907 0.35369 0.35443 0.37172 0.39149 0.40717 0.43209 0.44911 0.45644 0.47207 0.49317 0.51211 0.52576 0.53225 0.55957 0.60207 0.61456 0.63098 0.64666 0.66793 0.68236 0.68640 0.69963 0.70011 0.71282 0.76908 0.78324 0.80663 0.84802 0.88939 0.93525 0.98191 1.01340 1.04190 1.11983 1.15451 1.19238 1.36451 1.37197 5.81642 5.82022 5.84401 5.84609 5.85335 5.87119 5.87487 5.88156 5.90999 6.70422 8.72738 8.82908 8.87526 22.26334 22.38221 22.47930 22.55498 22.62718 31.45109 31.47284 217.59736 217.73898 217.78613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl Cl Cl N N C C C C C H H 0.058552 0.032042 0.059233 0.056365 0.087699 0.167463 0.383791 -0.149697 -0.788647 -0.153169 -0.370999 0.308627 0.308739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl Cl Cl N N C C C C C 0.058552 0.032042 0.059233 0.056365 0.087699 0.167463 0.383791 -0.149697 -0.171282 -0.153169 -0.370999 0.00000 -4.47623195e-02 -1.18340051e+00 1.28678700e-03 1.46834595e+02 1.64585805e+01 1.46288630e+02 2.24605576e-02 -1.92524980e-02 4.18791257e+01 -10.0762 -0.0030 -0.0026 -0.0022 4.1037 4.3325 6.6845 64.5186 89.5994 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 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 -8.3418 64.5094 89.5991 138.2075 165.6408 187.5662 201.4479 226.7729 305.1427 327.0734 383.6013 468.5326 519.2670 541.4217 598.1056 615.6816 681.7043 754.0621 789.7669 872.2354 888.2207 980.0272 1153.1434 1205.3029 1212.0379 1257.2145 1277.4275 1317.3115 1418.3974 1451.6827 1502.3193 3040.9341 3107.9524 6.4339 7.8862 29.6674 6.9151 32.6625 31.3104 5.9334 22.3342 11.2810 29.4427 19.2838 10.0414 13.5687 4.5404 10.1881 9.2042 6.6501 6.8770 11.5208 1.8230 8.1356 9.3940 1.1093 3.7183 3.0202 9.9017 2.6881 11.2532 1.1572 9.1035 8.4960 1.0574 1.1058 0.0003 0.0193 0.1403 0.0778 0.5280 0.6490 0.1419 0.6767 0.6189 1.8557 1.6719 1.2987 2.1556 0.7842 2.1473 2.0557 1.8208 2.3039 4.2338 0.8172 3.7817 5.3159 0.8691 3.1826 2.6141 9.2210 2.5845 11.5055 1.3717 11.3032 11.2977 5.7610 6.2933 2.2327 1.0423 0.0469 1.1623 0.3482 0.0175 1.5374 0.1388 0.2516 0.0072 2.7434 11.4087 26.2253 1.0065 37.0669 0.4247 38.6156 0.2630 60.5295 10.9456 35.5011 6.8545 1.1398 37.2279 136.4387 253.2140 86.5739 41.2209 49.5365 217.4669 123.4643 8.5274 0.0206 35 17 17 17 7 7 6 6 6 6 6 1 1 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 -0.33 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