Gaussian 09 GINC-KIMIK2030 CBGUSER 000213380 EM64L-G09RevD.01 17-Nov-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 314.0473999999998 0 1 AuxInfo=1/0/N:19,18,15,16,11,12,13,9,8,17,10,7,14,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:33BrOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s11;s12;s1s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s15;s16;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28985.inp" -scrdir="/scratch/" chk=000213380.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213380 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 16 16 18 19 17 8 10 7 14 9 13 14 14 31 32 8 9 20 21 22 23 24 11 12 15 25 16 26 18 27 28 17 29 17 30 19 33 1.9077 1.4591 1.3747 1.4682 1.3877 1.4476 1.456 1.2142 1.3834 1.0096 1.0082 1.5308 1.5324 1.1223 1.106 1.1078 1.1067 1.1058 1.4006 1.4126 1.3994 1.0858 1.3896 1.0878 1.4437 1.1107 1.1106 1.3949 1.0923 1.403 1.0921 1.2047 1.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 7 9 14 14 31 3 3 3 8 8 9 2 2 2 7 7 21 4 4 4 7 7 23 2 2 11 10 10 15 10 10 16 4 4 4 18 18 27 3 3 5 11 11 17 12 12 17 1 1 15 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 14 13 31 32 32 8 9 20 9 20 20 7 21 22 21 22 22 7 23 24 23 24 24 11 12 12 15 25 25 16 26 26 18 27 28 27 28 28 5 6 6 17 29 29 17 30 30 15 16 16 117.9755 116.5642 113.0213 119.1044 120.8557 117.4571 110.5972 102.4277 107.7384 114.7023 109.964 110.9942 105.7112 108.08 109.6726 111.1377 111.5146 110.5492 102.3041 110.4928 109.6717 111.2096 112.8455 110.0796 125.6287 112.4815 121.8887 118.5653 121.8505 119.5841 118.8116 119.5584 121.6298 105.093 108.7361 108.9927 111.8801 111.8442 110.1018 123.7092 108.8805 127.3998 119.7378 119.5087 120.7535 119.4884 119.9862 120.5254 119.3971 119.0948 121.5081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 13 18 13 18 18 19 18 19 19 33 19 33 20 5 20 5 -1 -1 -2 -2 179.7616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2457 180.011 179.9109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 10 8 8 14 14 14 7 7 13 13 13 9 9 9 31 31 32 32 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 2 2 12 12 2 2 11 11 10 10 25 25 10 10 26 26 11 11 29 29 12 12 30 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 10 10 7 7 7 14 14 9 9 9 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 21 22 11 12 8 9 20 5 6 7 23 24 18 27 28 3 5 3 5 2 21 22 2 21 22 2 21 22 4 23 24 4 23 24 4 23 24 15 25 15 25 16 26 16 26 17 29 17 29 17 30 17 30 1 16 1 16 1 15 1 15 173.5004 -67.4283 53.1588 1.7794 -178.5884 -70.9104 166.4078 49.2995 6.8237 -172.0796 175.4423 56.9644 -64.5591 178.2084 -61.8543 58.1826 -168.9901 12.1583 -7.6717 173.4767 -78.652 164.3215 40.4779 36.558 -80.4685 155.6879 162.4792 45.4527 -78.3909 -123.0743 -5.1051 119.1661 117.065 -124.9657 -0.6946 -8.3198 109.6494 -126.0794 179.5913 -0.5211 -0.0084 179.8793 -179.5946 0.5725 0.0532 -179.7797 -0.0531 179.9645 -179.9434 0.0742 -0.0358 -179.9966 179.7935 -0.1673 -179.9517 0.0711 0.0305 -179.9467 179.9972 -0.0255 -0.0422 179.9351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 198 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 33 33 33 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= 10011 NPrTT= 50829 LenC2= 8664 LenP2D= 27411. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 7.52D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00361 0.00657 0.00804 0.00880 0.00964 0.01285 0.01789 0.01903 0.01940 0.01978 0.02026 0.02033 0.02075 0.02093 0.02110 0.02113 0.02130 0.02137 0.02164 0.03541 0.04137 0.04867 0.05057 0.05518 0.05632 0.05896 0.06181 0.07078 0.07614 0.07851 0.10250 0.10571 0.10784 0.11520 0.13306 0.13520 0.15571 0.15973 0.15987 0.15999 0.16017 0.16032 0.16054 0.16112 0.17178 0.18123 0.20008 0.21782 0.21966 0.22362 0.22805 0.23224 0.24082 0.24745 0.24963 0.24993 0.25223 0.25612 0.27537 0.29163 0.29704 0.31446 0.32483 0.32549 0.32616 0.32862 0.32896 0.33043 0.34328 0.34561 0.34592 0.35051 0.35319 0.35706 0.37348 0.37507 0.38184 0.39586 0.41176 0.42162 0.42368 0.45051 0.45496 0.45922 0.46092 0.46412 0.46969 0.48513 0.49945 0.50864 0.84487 1.07708 RFO step: Lambda=-1.81084394D-07. 1 2 3 0.00124508 0.00000154 0.00000000 0.00000064 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.71656 2.78104 2.64484 2.80390 2.67211 2.77902 2.78733 2.37401 2.59842 1.91988 1.92200 2.88972 2.89526 2.09009 2.09327 2.09054 2.09675 2.09451 2.67850 2.67932 2.67278 2.06604 2.66119 2.06742 2.77229 2.10264 2.10215 2.65894 2.06680 2.66963 2.06676 2.32780 2.03150 2.05202 2.00837 1.94444 2.07156 2.10258 2.10875 1.95188 1.83357 1.90149 1.97750 1.87442 1.92448 1.88501 1.92048 1.92787 1.88675 1.92187 1.92109 1.83587 1.93524 1.93795 1.91672 1.92260 1.91425 2.17271 2.01546 2.09501 2.08922 2.11934 2.07462 2.09901 2.07552 2.10865 1.91259 1.91803 1.91412 1.91669 1.91898 1.88324 2.17062 1.90503 2.20753 2.08802 2.09124 2.10392 2.08079 2.09725 2.10515 2.08517 2.08371 2.11431 3.17668 3.13078 3.13610 3.14279 -3.13899 -1.08312 1.04147 0.02678 -3.11601 -1.40053 2.73059 0.66874 -0.02059 3.12405 -3.00401 1.20819 -0.92460 3.13764 -1.03789 1.02961 -3.13788 0.00684 -0.02253 3.12219 -1.11597 3.08979 0.99051 0.95237 -1.12506 3.05885 3.08193 1.00451 -1.09478 -3.02483 -0.94145 1.16873 1.12279 -3.07702 -0.96684 -0.97858 1.10479 -3.06822 3.13901 -0.00070 -0.00134 -3.14105 -3.13867 0.00522 0.00179 -3.13751 0.00003 -3.14109 3.13978 -0.00133 -0.00091 3.14152 3.13835 -0.00240 -3.14114 0.00086 -0.00003 -3.14121 3.14158 -0.00042 -0.00085 3.14033 -0.00001 0.00002 0.00004 0.00007 -0.00002 -0.00007 -0.00003 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-0.00056 -0.00049 0.00030 0.00049 0.00025 0.00037 0.00034 0.00029 -0.00098 -0.00092 0.00036 0.00043 0.00008 -0.00015 -0.00005 0.00002 -0.00022 -0.00012 -0.00011 -0.00035 -0.00025 0.00049 0.00053 0.00040 0.00047 0.00051 0.00038 0.00058 0.00062 0.00049 0.00004 -0.00003 -0.00006 -0.00013 -0.00005 -0.00006 0.00004 0.00003 0.00003 0.00002 0.00009 0.00009 0.00001 -0.00004 0.00003 -0.00003 0.00005 0.00003 0.00005 0.00003 -0.00007 -0.00005 -0.00001 0.00001 -0.00012 0.00001 0.00004 0.00028 0.00000 -0.00029 -0.00010 0.00001 0.00006 0.00002 0.00003 -0.00021 0.00014 0.00004 -0.00006 0.00006 0.00000 -0.00003 0.00008 -0.00003 -0.00005 -0.00002 -0.00004 0.00002 -0.00006 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00000 0.00020 -0.00012 0.00005 0.00003 -0.00002 -0.00002 0.00016 -0.00036 -0.00004 0.00035 0.00008 -0.00020 0.00016 0.00000 0.00013 -0.00024 0.00005 -0.00010 -0.00025 0.00007 0.00001 -0.00001 0.00006 0.00010 0.00021 -0.00017 -0.00004 0.00002 0.00014 -0.00015 0.00004 0.00007 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0.00000 0.00027 -0.00011 0.00015 0.00003 0.00003 -0.00004 0.00027 -0.00038 0.00005 0.00018 0.00010 -0.00023 0.00015 0.00019 0.00008 -0.00021 -0.00008 -0.00013 -0.00043 0.00026 0.00018 -0.00016 0.00003 0.00009 0.00021 -0.00018 -0.00004 0.00001 0.00011 -0.00012 0.00002 0.00005 -0.00007 -0.00008 0.00006 -0.00008 -0.00015 0.00024 0.00001 0.00004 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00015 -0.00018 -0.00047 0.00075 0.00120 0.00114 0.00115 -0.00266 -0.00222 0.00082 0.00069 0.00114 -0.00132 -0.00152 -0.00113 -0.00082 -0.00125 0.00145 0.00125 0.00125 -0.00080 -0.00100 0.00015 -0.00006 0.00037 0.00018 0.00051 0.00019 0.00000 0.00034 0.00008 -0.00011 0.00023 -0.00013 -0.00015 -0.00011 -0.00031 -0.00033 -0.00029 -0.00039 -0.00041 -0.00038 0.00030 -0.00004 -0.00016 -0.00050 -0.00023 -0.00025 0.00019 0.00017 0.00003 -0.00014 0.00036 0.00019 -0.00009 0.00004 -0.00006 0.00006 -0.00001 0.00007 0.00016 0.00025 0.00004 -0.00004 -0.00009 -0.00017 3.71652 2.78103 2.64489 2.80416 2.67210 2.77869 2.78724 2.37399 2.59847 1.91990 1.92202 2.88948 2.89513 2.09012 2.09327 2.09057 2.09675 2.09455 2.67858 2.67930 2.67276 2.06602 2.66118 2.06743 2.77224 2.10264 2.10215 2.65892 2.06682 2.66963 2.06677 2.32779 2.03150 2.05229 2.00827 1.94459 2.07159 2.10261 2.10871 1.95215 1.83319 1.90154 1.97769 1.87452 1.92425 1.88516 1.92067 1.92795 1.88654 1.92179 1.92096 1.83544 1.93550 1.93814 1.91656 1.92264 1.91435 2.17292 2.01528 2.09498 2.08923 2.11945 2.07450 2.09903 2.07557 2.10858 1.91251 1.91809 1.91404 1.91654 1.91922 1.88325 2.17066 1.90496 2.20756 2.08803 2.09124 2.10392 2.08079 2.09721 2.10518 2.08516 2.08372 2.11430 3.17683 3.13060 3.13563 3.14354 -3.13779 -1.08198 1.04263 0.02412 -3.11822 -1.39971 2.73128 0.66988 -0.02191 3.12253 -3.00514 1.20736 -0.92585 3.13909 -1.03664 1.03086 -3.13868 0.00583 -0.02238 3.12213 -1.11560 3.08997 0.99102 0.95256 -1.12506 3.05918 3.08202 1.00440 -1.09455 -3.02496 -0.94160 1.16861 1.12249 -3.07734 -0.96713 -0.97897 1.10438 -3.06859 3.13931 -0.00074 -0.00151 -3.14155 -3.13890 0.00497 0.00198 -3.13734 0.00006 -3.14123 3.14014 -0.00114 -0.00099 3.14156 3.13829 -0.00234 -3.14116 0.00094 0.00013 -3.14096 -3.14156 -0.00047 -0.00094 3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.006780 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.392758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 16 16 18 19 17 8 10 7 14 9 13 14 14 31 32 8 9 20 21 22 23 24 11 12 15 25 16 26 18 27 28 17 29 17 30 19 33 1.9667 1.4717 1.3996 1.4838 1.414 1.4706 1.475 1.2563 1.375 1.016 1.0171 1.5292 1.5321 1.106 1.1077 1.1063 1.1096 1.1084 1.4174 1.4178 1.4144 1.0933 1.4082 1.094 1.467 1.1127 1.1124 1.407 1.0937 1.4127 1.0937 1.2318 1.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 7 9 14 14 31 3 3 3 8 8 9 2 2 2 7 7 21 4 4 4 7 7 23 2 2 11 10 10 15 10 10 16 4 4 4 18 18 27 3 3 5 11 11 17 12 12 17 1 1 15 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 14 13 31 32 32 8 9 20 9 20 20 7 21 22 21 22 22 7 23 24 23 24 24 11 12 12 15 25 25 16 26 26 18 27 28 27 28 28 5 6 6 17 29 29 17 30 30 15 16 16 117.5719 115.0713 111.4082 118.6916 120.4688 120.8222 111.8348 105.0557 108.9471 113.3026 107.3962 110.2643 108.0031 110.0355 110.4587 108.1027 110.1151 110.0706 105.1877 110.8813 111.0366 109.8198 110.1571 109.6787 124.4873 115.4773 120.0354 119.7038 121.4292 118.8669 120.2647 118.9186 120.8166 109.5835 109.895 109.6711 109.8182 109.9494 107.9019 124.3675 109.15 126.4822 119.635 119.8194 120.5456 119.2203 120.1635 120.6162 119.4714 119.3879 121.1408 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 13 18 13 18 19 18 19 33 19 20 5 20 -1 -1 -2 182.0105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3808 179.6854 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 10 8 8 14 14 14 7 7 13 13 13 9 9 9 31 31 32 32 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 2 2 12 12 2 2 11 11 10 10 25 25 10 10 26 26 11 11 29 29 12 12 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 8 10 10 7 7 7 14 14 9 9 9 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 21 22 11 12 8 9 20 5 6 7 23 24 18 27 28 3 5 3 5 2 21 22 2 21 22 2 21 22 4 23 24 4 23 24 4 23 24 15 25 15 25 16 26 16 26 17 29 17 29 17 30 17 30 1 16 1 16 1 15 1 -179.851 -62.0583 59.672 1.5341 -178.534 -80.2444 156.4512 38.316 -1.1797 178.995 -172.1173 69.2239 -52.9758 179.7736 -59.4666 58.9924 -179.7875 0.3918 -1.2911 178.8882 -63.9401 177.032 56.7519 54.567 -64.4609 175.2589 176.5818 57.5539 -62.7262 -173.3097 -53.9411 66.963 64.3314 -176.3 -55.3958 -56.0687 63.2999 -175.7959 179.852 -0.04 -0.077 -179.969 -179.8325 0.2988 0.1027 -179.766 0.0016 -179.971 179.8963 -0.0763 -0.052 179.996 179.8142 -0.1378 -179.9742 0.0496 -0.0018 -179.9781 -180.0006 -0.0243 -0.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:19,18,15,16,11,12,13,9,8,17,10,7,14,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:33BrOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s11;s12;s1s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s15;s16;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036264 0.000000 8.724171 3.011277 0.000000 9.748844 3.902208 3.304802 0.000000 9.023319 4.124392 2.295697 4.762876 0.000000 9.853798 4.886561 2.254336 5.347561 2.329974 0.000000 8.324215 2.383739 1.468234 2.321473 2.738432 3.612919 0.000000 6.942553 1.459131 2.465878 3.446451 2.996154 4.313281 1.530830 0.000000 8.669647 2.712131 2.339290 1.447623 4.193487 4.542906 1.532377 2.579198 0.000000 4.668797 1.374731 4.216635 5.195408 4.957162 5.816107 3.680207 2.429171 4.061817 0.000000 4.175124 2.468737 4.962500 6.037812 5.081129 6.330945 4.370586 2.879240 5.065172 1.400562 0.000000 4.166911 2.317418 5.057797 5.917648 6.129837 6.608380 4.678252 3.672024 4.698483 1.412589 2.459118 0.000000 10.527351 4.902416 4.486973 1.456031 6.156500 6.460750 3.678275 4.738273 2.421618 6.136781 7.110038 6.613536 0.000000 9.101060 3.876031 1.387682 4.397995 1.214222 1.383440 2.429745 3.055085 3.638723 4.861913 5.297149 5.842109 5.671865 0.000000 2.863139 3.707513 6.277733 7.358450 6.339980 7.506746 5.755028 4.276222 6.365996 2.407122 1.399401 2.816086 8.352209 6.566470 0.000000 2.865424 3.604300 6.346329 7.253450 7.196473 7.734778 5.983713 4.836357 6.073293 2.412170 2.822319 1.389642 7.929372 7.004485 2.441219 0.000000 1.907728 4.129562 6.856201 7.872054 7.274491 8.122368 6.422180 5.064189 6.776898 2.761069 2.416724 2.412223 8.698630 7.305578 1.394888 1.402968 0.000000 11.595080 6.042421 5.501399 2.301979 6.839598 7.353072 4.604043 5.651380 3.630633 7.246877 8.072374 7.836981 1.443730 6.518917 9.327875 9.118742 9.782914 0.000000 12.542151 7.077023 6.471261 3.335905 7.571145 8.215675 5.545658 6.557970 4.739375 8.250615 8.972222 8.907212 2.648419 7.365922 10.224808 10.160518 10.750813 1.204696 0.000000 9.124450 3.353163 2.102231 2.279568 2.603508 3.859864 1.122312 2.185458 2.200018 4.561604 5.034024 5.669972 3.726723 2.619413 6.432940 6.931571 7.243535 4.322510 5.083312 0.000000 6.970123 2.086654 3.415739 3.515722 3.659177 5.275288 2.188135 1.106049 3.021913 2.754756 2.910266 4.038327 4.770965 3.946510 4.252762 5.081004 5.153845 5.487532 6.276831 2.449409 0.000000 6.832255 2.108187 2.610821 4.376533 2.388463 3.917445 2.194166 1.107750 3.501207 2.679283 2.755673 3.990635 5.727113 2.689610 4.094111 4.998833 5.026695 6.603168 7.467144 2.668515 1.819504 0.000000 9.158148 3.292920 2.286978 2.107671 4.470217 4.230354 2.190931 3.355778 1.106742 4.620530 5.740642 5.059104 2.671594 3.644609 6.997590 6.447155 7.284223 3.982815 5.130564 2.888105 3.997944 4.116002 0.000000 7.907906 2.271072 3.115501 2.096704 4.899908 5.341672 2.210603 2.627900 1.105805 3.470953 4.583062 3.927789 2.718431 4.411787 5.780748 5.273496 6.053178 3.983365 5.110743 2.996927 2.921746 3.664378 1.813293 0.000000 5.016375 2.781238 4.789229 5.882425 4.486674 6.067353 4.123426 2.603265 5.067878 2.178432 1.085811 3.449472 7.085123 4.929389 2.153520 3.908094 3.398387 7.914729 8.727261 4.575823 2.467242 2.276773 5.831180 4.766953 0.000000 5.033291 2.496019 4.916139 5.615875 6.357894 6.529821 4.635557 3.954311 4.349891 2.166706 3.433783 1.087755 6.132460 5.877141 3.903480 2.167892 3.411377 7.442123 8.567204 5.697187 4.430118 4.427128 4.531745 3.538076 4.336632 0.000000 11.002157 5.293471 4.460583 2.095890 6.331654 6.231095 4.001969 5.223967 2.686773 6.574697 7.651974 6.944214 1.110745 5.663831 8.896116 8.291975 9.164444 2.124460 3.231840 4.149523 5.461141 6.138650 2.458349 3.128122 7.682964 6.339483 0.000000 9.959129 4.712227 4.955777 2.099071 6.706908 7.063365 4.044851 4.820547 2.661622 5.808916 6.837426 6.118891 1.110632 6.228225 7.977070 7.367939 8.196520 2.123935 3.231388 4.291626 4.777095 5.887507 3.000402 2.483193 6.944787 5.595519 1.820776 0.000000 2.979016 4.614442 7.007230 8.118272 6.749136 8.099620 6.465799 4.946178 7.211596 3.398861 2.158046 3.908347 9.175643 7.137153 1.092276 3.431527 2.167246 10.064364 10.894657 7.021880 4.805690 4.626204 7.896531 6.686394 2.473480 4.995752 9.771075 8.838647 0.000000 2.975319 4.471059 7.120909 7.954219 8.135479 8.476185 6.829018 5.793704 6.754187 3.407802 3.914399 2.154266 8.489526 7.845696 3.428570 1.092123 2.171989 9.723854 10.792829 7.823374 6.070802 6.003230 7.021621 5.900848 5.000144 2.506004 8.783602 7.849938 4.330767 0.000000 10.213296 5.634437 3.189822 6.278995 2.620596 1.009604 4.468950 5.007536 5.508471 6.433560 6.793563 7.254755 7.428993 2.071703 7.894779 8.286949 8.563176 8.266979 9.080393 4.623832 5.935039 4.432097 5.236828 6.287726 6.465889 7.261469 7.213196 8.047447 8.391950 9.042017 0.000000 9.967355 4.977243 2.396047 5.384413 3.208947 1.008165 3.860408 4.661762 4.480626 5.939108 6.639310 6.540868 6.331682 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0.04917 0.07358 1.17451 0.81403 0.74558 0.51453 0.83867 0.89260 0.85463 0.22879 0.19109 0.20977 0.49995 0.21984 0.51260 0.26048 0.50837 0.22305 0.51251 0.26340 0.51359 0.24460 0.51778 0.21667 0.51364 0.22664 0.50936 0.27378 0.50953 0.27728 0.51361 0.23792 0.51392 0.23593 0.49314 0.17361 0.49294 0.17447 0.51750 0.19524 2.3803 -0.1866 2.6258 3.5490 -129.3474 -113.2748 -113.5134 11.2581 9.9513 1.3912 -10.6356 5.4371 5.1984 11.2581 9.9513 1.3912 276.4374 -133.8044 9.7453 137.8290 -33.9179 27.6989 39.9924 -47.8357 -5.7153 33.8408 -8419.8534 -4139.2479 -603.1578 2001.3369 262.2398 1740.9019 183.5327 232.6514 43.8144 -1913.7033 -1370.8185 -805.3523 94.6427 58.1102 492.2334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:19,18,15,16,11,12,13,9,8,17,10,7,14,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:33BrOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s11;s12;s1s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s15;s16;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.175267 0.000000 8.915930 2.931353 0.000000 8.937079 3.467008 3.661885 0.000000 9.519319 4.282462 2.362882 4.981901 0.000000 10.000149 4.708852 2.272835 5.891517 2.350118 0.000000 8.474753 2.428009 1.483758 2.385488 2.769095 3.633663 0.000000 7.049868 1.471660 2.495532 2.936301 3.251541 4.342244 1.529175 0.000000 8.902495 2.892054 2.393720 1.470596 4.189042 4.627518 1.532107 2.557214 0.000000 4.779196 1.399590 4.234262 4.535497 5.255859 5.750538 3.739209 2.455885 4.211455 0.000000 4.254712 2.492870 5.064581 5.133053 5.525139 6.453508 4.392883 2.886736 5.082193 1.417400 0.000000 4.249150 2.382496 5.069802 5.443084 6.373779 6.447348 4.801812 3.730692 5.013458 1.417834 2.455823 0.000000 9.453324 4.412252 4.824029 1.474990 6.388413 7.053994 3.728853 4.233099 2.433464 5.350480 6.049803 5.993631 0.000000 9.404084 3.853077 1.414019 4.768008 1.256273 1.375025 2.445214 3.173431 3.668601 4.964487 5.545068 5.889918 6.051253 0.000000 2.927576 3.761236 6.410678 6.413414 6.812702 7.660447 5.800734 4.300433 6.423508 2.448720 1.414374 2.827921 7.197431 6.845383 0.000000 2.930965 3.687845 6.411700 6.661092 7.514702 7.652362 6.113286 4.905159 6.365939 2.450716 2.837061 1.408243 7.147206 7.124698 2.455896 0.000000 1.966719 4.209031 6.973259 7.066750 7.691605 8.180699 6.518280 5.118448 6.957618 2.812477 2.438920 2.433362 7.670904 7.526766 1.407048 1.412707 0.000000 9.768901 5.360700 6.045493 2.403819 7.312606 8.278541 4.780978 5.054522 3.719826 6.085385 6.525984 6.786084 1.467033 7.167468 7.556902 7.779921 8.116162 0.000000 10.204434 6.328728 7.160394 3.499377 8.239091 9.379655 5.826357 5.963839 4.891557 6.902470 7.160001 7.617840 2.698432 8.212677 8.076117 8.482272 8.680973 1.231816 0.000000 9.178234 3.373400 2.119090 2.595939 2.454143 3.881348 1.106030 2.138460 2.178183 4.568245 4.968556 5.751352 4.025134 2.568259 6.378267 7.002184 7.254667 4.874375 5.808129 0.000000 7.022284 2.123629 3.432729 2.604817 3.980145 5.353741 2.148963 1.107709 2.821127 2.767153 2.859490 4.090175 3.860462 4.104036 4.212657 5.126701 5.161384 4.391440 5.155195 2.426504 0.000000 7.000180 2.127845 2.732421 3.940303 2.713158 4.047647 2.173881 1.106267 3.507323 2.756023 2.851257 4.071028 5.297687 2.899435 4.198209 5.104368 5.141060 6.061016 6.907877 2.491424 1.814365 0.000000 9.961535 3.884443 2.577418 2.134699 4.373816 4.554828 2.175142 3.507741 1.109552 5.244591 6.149518 5.976048 2.780636 3.760610 7.501202 7.355897 8.011570 4.105120 5.284554 2.538373 3.830544 4.331058 0.000000 8.341275 2.511373 2.693758 2.135727 4.794814 4.859554 2.178572 2.782176 1.108369 3.757153 4.852752 4.287491 2.652924 4.089888 6.097697 5.655137 6.420570 4.021107 5.217595 3.096655 3.160203 3.777262 1.813241 0.000000 5.092419 2.788726 4.919944 4.887086 5.000704 6.298644 4.100065 2.585487 4.967455 2.195552 1.093303 3.455693 5.959851 5.248201 2.165373 3.930198 3.422441 6.336012 6.909358 4.448101 2.363783 2.369523 6.008060 4.980524 0.000000 5.112333 2.567203 4.881858 5.411041 6.512651 6.244875 4.801149 4.035379 4.795813 2.169639 3.439317 1.094033 5.822630 5.834046 3.921806 2.181420 3.433159 6.774585 7.705181 5.846934 4.524728 4.504784 5.642001 3.905869 4.352820 0.000000 10.441671 5.134326 4.993149 2.128523 6.635277 7.103393 4.109800 4.926411 2.688447 6.203306 6.996582 6.796235 1.112671 6.211980 8.188696 8.014657 8.629550 2.120627 3.242318 4.335952 4.702528 5.957227 2.570392 2.977905 6.900215 6.497034 0.000000 8.837584 4.114598 4.972027 2.125488 6.774805 7.203987 4.013891 4.314968 2.681090 4.926041 5.770539 5.334731 1.112410 6.301138 6.815637 6.448094 7.100714 2.122086 3.242965 4.565008 4.043860 5.420190 3.169913 2.418833 5.882164 5.066033 1.799008 0.000000 3.030048 4.660528 7.166314 7.063185 7.277414 8.343143 6.484660 4.956371 7.197541 3.439665 2.176027 3.921624 7.889932 7.474807 1.093704 3.447002 2.177196 8.104961 8.503759 6.923360 4.737377 4.725883 8.278078 6.982487 2.486074 5.015504 8.912561 7.597028 0.000000 3.034754 4.556031 7.168521 7.459144 8.413333 8.330340 6.975446 5.868019 7.107230 3.442562 3.930740 2.174180 7.809677 7.924132 3.446577 1.093681 2.183030 8.471545 9.178573 7.920361 6.129642 6.105012 8.044668 6.289078 5.023853 2.518256 8.628826 7.006711 4.350427 0.000000 10.529824 5.544620 3.220669 6.778711 2.612442 1.015959 4.485838 5.100091 5.573872 6.486973 7.063764 7.203483 7.989792 2.064999 8.214960 8.332664 8.776724 9.171720 10.242250 4.586287 6.084729 4.636316 5.484410 5.855669 6.849149 7.063007 8.036481 8.181657 8.821838 9.015530 0.000000 10.036013 4.729038 2.399085 5.981277 3.242967 1.017077 3.878924 4.639977 4.596027 5.792692 6.682131 6.293845 6.992566 2.084087 7.857865 7.527465 8.218708 8.312871 9.469595 4.332649 5.687815 4.523725 4.454219 4.638810 6.677332 5.926391 6.976495 7.026026 8.637777 8.100160 1.767909 0.000000 10.682882 7.235478 8.156867 4.509824 9.100408 10.360201 6.785163 6.834759 5.931435 7.702128 7.824968 8.421707 3.773428 9.157616 8.642609 9.184248 9.276154 2.306805 1.075023 6.696188 5.944904 7.725442 6.328342 6.271689 7.532747 8.578285 4.272622 4.273063 8.970063 9.878589 11.198626 10.489623 0.000000 0.3300304 0.1098012 0.0877573 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= 209 209 210 210 210 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10011 NPrTT= 50829 LenC2= 8738 LenP2D= 27631. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 8.01D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -871.301358678017 -871.307611991430 -0.006253313413 -871.524308461058 -0.216696469628 -871.487108071781 0.037200389277 -871.605566961778 -0.118458889997 -871.616808109415 -0.011241147638 -871.617299202770 -0.000491093355 -871.617376354976 -0.000077152205 -871.617398364046 -0.000022009070 -871.617399299403 -0.000000935358 -871.617399403570 -0.000000104167 -871.617399430646 -0.000000027076 -871.617399431274 -0.000000000628 -871.617399431482 -0.000000000208 -871.617399431535 -0.000000000052 -871.617399431518 0.000000000016 -871.617399432 16 8.595912431994e+02 -4.655719542446e+03 1.612585010408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.36482857e-01 -7.34239592e-02 1.03308110e+00 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 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019955224 0.008749185 0.000394618 0.010665706 -0.002531016 0.002170081 0.003224719 0.002968459 0.015552772 0.005494353 -0.003537478 -0.009496220 -0.007994575 0.011416854 -0.062847065 -0.004268165 0.003674302 -0.003246057 0.001876446 0.003917298 -0.003518374 -0.000400199 -0.001256035 0.000702493 -0.003879273 -0.006216304 -0.008333442 -0.000087003 -0.003856761 0.012578383 0.003916742 -0.000692188 -0.003479941 -0.000073273 0.001014249 -0.003282009 -0.003908945 0.009104495 0.001797595 0.017460157 0.000562892 0.051664742 -0.004508623 0.004532560 -0.008655012 -0.007506796 0.000426890 0.010006908 0.003266049 -0.001344736 -0.000278789 -0.013755189 0.018932700 0.027469985 0.007471232 -0.014542449 -0.010590581 -0.008075373 -0.000076446 0.008441847 0.002634615 -0.000629085 -0.003707055 0.001908911 -0.004215081 -0.002097801 -0.001085897 0.004245895 0.000322703 -0.000635994 0.003033909 0.001979514 0.002438212 -0.000178552 -0.004166040 0.002132699 -0.001575429 0.002326278 -0.000943310 -0.003830909 0.003198765 0.000841776 -0.003488103 0.003758337 -0.001168723 0.000675041 -0.000525918 -0.001374258 0.000407835 0.000782633 0.003065550 0.004169682 -0.006320910 -0.000079578 -0.005684720 0.008007474 0.013303231 -0.024176955 -0.020609915 0.062847065 0.011124195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.638933781739 -871.638984007883 -0.000050226145 -871.638982949563 0.000001058320 -871.638984360801 -0.000001411238 -871.638984370461 -0.000000009660 -871.638984384114 -0.000000013652 -871.638984385101 -0.000000000987 -871.638984385201 -0.000000000100 -871.638984385232 -0.000000000031 -871.638984385 9 8.586269509401e+02 -4.646699170416e+03 1.608697484049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808106 -18.799219 -18.780255 -18.754558 -14.036822 -10.058371 -9.981046 -9.975713 -9.974929 -9.960802 -9.958085 -9.956327 -9.923933 -9.923621 -9.923332 -9.918887 -9.916399 -9.915068 -1.015870 -0.977629 -0.949657 -0.934328 -0.848989 -0.798402 -0.749805 -0.735510 -0.707693 -0.693379 -0.669906 -0.645022 -0.624248 -0.584668 -0.569810 -0.548399 -0.527318 -0.514981 -0.494140 -0.488010 -0.471883 -0.454527 -0.448525 -0.439630 -0.431771 -0.428616 -0.424719 -0.417617 -0.404015 -0.392327 -0.389407 -0.387896 -0.367756 -0.349860 -0.346643 -0.336782 -0.328957 -0.317465 -0.302398 -0.297812 -0.283897 -0.259779 -0.254208 -0.252680 -0.251319 -0.249007 -0.246193 -0.240114 -0.237382 -0.220306 -0.196146 -0.051240 -0.043554 -0.037431 -0.028520 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2.685719 2.686909 2.667413 2.875239 2.947396 2.696547 2.979703 2.998331 3.250156 3.110629 3.093737 3.455193 2.954994 5.064199 5.123714 5.185775 5.385108 3.354456 57.402942 57.395186 57.376240 57.409527 57.400622 57.406463 57.382075 57.393474 57.390386 57.379448 57.395868 57.439217 57.381948 80.074413 105.846390 105.846473 105.846759 105.841953 8.586269509401D+02 PT5557S 2017-11-17T05:06:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.010392 -0.275602 -0.301021 -0.267517 -0.254844 -0.613316 -0.044318 -0.337665 -0.347013 0.403620 -0.352555 -0.386043 -0.334437 0.275417 -0.164211 -0.145435 -0.257094 0.207170 -0.464201 0.280213 0.226923 0.268580 0.224092 0.241811 0.265557 0.259722 0.216865 0.213189 0.248467 0.250145 0.333250 0.332591 0.287267 0.00000 -10.05837 -9.98105 -9.97571 -9.97493 -9.96080 -9.95809 -9.95633 -9.92393 -9.92362 -9.92333 -9.91889 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-0.03320 -0.02683 -0.18925 -0.02141 -0.02202 -0.01005 -0.01501 0.01231 -0.13321 0.01317 -0.00372 0.01856 0.08470 0.07773 0.01188 0.04883 -0.00038 -0.12860 -0.00010 -0.00045 -0.00177 -0.01533 -0.00196 -0.00179 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21363 0.78344 0.94649 1.34562 1.36823 0.19302 0.55042 0.54251 0.00827 0.02214 0.03019 1.13230 0.85938 0.94122 0.91299 0.99472 1.30316 1.13880 0.20325 0.46056 0.33154 1.13238 0.85934 0.94704 0.90149 1.23485 1.01949 1.16792 0.43354 0.22903 0.37621 1.13243 0.85932 0.94747 0.92387 1.34442 0.94049 1.11299 0.46042 0.17698 0.38181 1.13252 0.85920 0.97319 0.85228 1.11263 1.24837 1.02324 0.41512 0.44050 0.22406 1.15906 0.83138 0.82291 0.71153 1.16665 1.00954 0.98258 0.48375 0.25316 0.19459 1.17443 0.81392 0.74371 0.59993 0.89961 0.75974 0.89127 0.08770 0.01210 0.09517 1.17438 0.81411 0.74573 0.62976 0.82036 0.98586 0.79458 0.03954 0.20779 0.08947 1.17439 0.81412 0.74399 0.63827 0.95982 0.76192 0.87070 0.20202 0.03491 0.12085 1.17445 0.81406 0.77736 0.28563 0.76947 0.80857 0.95706 -0.05701 0.18678 -0.11146 1.17432 0.81417 0.74885 0.52235 0.91403 0.80422 0.91911 0.03432 0.27117 0.12788 1.17435 0.81412 0.75056 0.54852 0.90786 0.78989 0.92926 0.05676 0.24303 0.16684 1.17436 0.81425 0.74546 0.63418 0.97326 0.76624 0.87525 0.16887 0.03902 0.12134 1.17457 0.81439 0.80387 0.13117 0.78191 0.81294 0.86016 0.14318 0.11118 0.07283 1.17439 0.81406 0.75421 0.53656 0.90532 0.77020 0.93617 -0.02665 0.21468 0.09452 1.17440 0.81411 0.75686 0.51130 0.91585 0.77033 0.92522 0.00067 0.22012 0.06583 1.17450 0.81405 0.74529 0.66709 0.75212 0.83818 0.94057 -0.00533 0.26605 0.04081 1.17455 0.81396 0.76213 0.26926 0.79804 0.88947 0.84767 0.15374 0.02320 0.08076 1.17455 0.81410 0.74448 0.55141 0.81841 0.89496 0.83145 0.24000 0.17832 0.20423 0.50707 0.23232 0.50808 0.24576 0.51079 0.23553 0.51332 0.27020 0.51056 0.26151 0.51515 0.22415 0.51121 0.23480 0.50842 0.27322 0.50786 0.26801 0.51246 0.23973 0.51247 0.23761 0.48727 0.16867 0.48667 0.17302 0.49784 0.22540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.003960 -0.277905 -0.301295 -0.280199 -0.281109 -0.615155 -0.077589 -0.301571 -0.320980 0.395084 -0.330424 -0.381182 -0.312213 0.293810 -0.173460 -0.154716 -0.233330 0.187209 -0.451910 0.260604 0.246152 0.253683 0.216474 0.227931 0.260696 0.253988 0.218361 0.224131 0.247816 0.249919 0.344062 0.340312 0.276766 0.00000 1.27892086e+00 4.68026881e-03 1.19863852e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2507 0.0119 3.0466 4.4552 -129.9814 -107.8770 -112.8948 9.7536 12.1260 6.3322 -13.0636 9.0407 4.0229 9.7536 12.1260 6.3322 293.1511 -74.4336 23.2504 124.3739 -4.5439 52.1568 36.9703 -29.7872 14.3452 18.7549 -8109.8182 -3234.6642 -583.8918 895.4904 94.8032 1000.7392 251.6095 20.7620 10.8908 -1844.9965 -1353.5401 -694.9039 67.6780 119.4221 183.8047 0 -871.6389844 7.888E-9 3.145E-5 -9.7124956,6.7215709,2.9909247,7.2515401,9.0153973,4.7078444 C01 [X(C13H14Br1N1O4)] 1.2789209 0.0046803 1.1986385 @ 0.000012333 -0.000003609 -0.000011811 0.000010693 0.000067142 0.000012298 0.000060338 0.000044795 0.000081038 -0.000030750 0.000064151 0.000026097 -0.000006933 0.000010074 0.000017178 -0.000007703 0.000014171 0.000022969 -0.000149327 -0.000045281 -0.000121810 0.000063399 -0.000055443 0.000066233 0.000036139 -0.000053983 0.000029129 -0.000020251 -0.000037870 0.000007175 -0.000023392 0.000009595 -0.000021793 0.000005721 -0.000003075 -0.000020817 -0.000004744 0.000007499 -0.000012048 0.000000754 -0.000060782 -0.000038739 0.000000916 -0.000005842 -0.000000172 0.000002946 -0.000010224 -0.000001686 0.000003888 0.000000241 -0.000022615 0.000019046 0.000036356 0.000016581 0.000028852 -0.000018003 -0.000005825 0.000022708 -0.000019881 0.000005624 0.000034197 -0.000004779 -0.000011518 0.000008597 0.000000310 -0.000011979 -0.000006699 0.000018557 -0.000005887 -0.000008567 0.000009287 0.000003092 -0.000021455 0.000016535 -0.000005018 -0.000011085 0.000001492 0.000004062 -0.000002231 -0.000010611 0.000001827 0.000002893 0.000014549 -0.000000339 0.000002855 0.000003611 -0.000013507 -0.000001055 0.000003467 -0.000002414 0.000002952 0.000006690 0.000003783 -0.000010673 0.000005553 0.000014616 -0.000014364 -0.000004691 -0.000003722 314.0473999999998 AuxInfo=1/0/N:19,18,15,16,11,12,13,9,8,17,10,7,14,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:33BrOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s11;s12;s1s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s15;s16;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000213380 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.0473999999998 0 1 AuxInfo=1/0/N:19,18,15,16,11,12,13,9,8,17,10,7,14,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:33BrOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s11;s12;s1s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s15;s16;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12393.inp" -scrdir="/scratch/" chk=000213380-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 000213380 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000051 0.061834 0.014203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.020699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.7357792364 219 507 219 69 69 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:19,18,15,16,11,12,13,9,8,17,10,7,14,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:33BrOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s11;s12;s1s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s15;s16;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.175268 0.000000 8.915931 2.931354 0.000000 8.937079 3.467009 3.661886 0.000000 9.519319 4.282462 2.362882 4.981901 0.000000 10.000149 4.708852 2.272834 5.891517 2.350119 0.000000 8.474753 2.428009 1.483758 2.385488 2.769096 3.633663 0.000000 7.049868 1.471660 2.495533 2.936302 3.251541 4.342244 1.529175 0.000000 8.902495 2.892054 2.393720 1.470596 4.189042 4.627518 1.532107 2.557214 0.000000 4.779197 1.399590 4.234262 4.535498 5.255858 5.750538 3.739208 2.455884 4.211455 0.000000 4.254712 2.492870 5.064581 5.133054 5.525139 6.453508 4.392883 2.886735 5.082193 1.417400 0.000000 4.249150 2.382497 5.069803 5.443085 6.373779 6.447348 4.801813 3.730692 5.013458 1.417834 2.455823 0.000000 9.453324 4.412252 4.824029 1.474989 6.388412 7.053994 3.728853 4.233099 2.433463 5.350480 6.049802 5.993632 0.000000 9.404084 3.853077 1.414018 4.768008 1.256273 1.375025 2.445215 3.173431 3.668601 4.964486 5.545069 5.889919 6.051252 0.000000 2.927576 3.761235 6.410678 6.413414 6.812702 7.660447 5.800733 4.300433 6.423507 2.448720 1.414373 2.827920 7.197430 6.845383 0.000000 2.930965 3.687846 6.411701 6.661092 7.514702 7.652362 6.113286 4.905159 6.365938 2.450716 2.837061 1.408242 7.147206 7.124698 2.455896 0.000000 1.966720 4.209031 6.973259 7.066750 7.691605 8.180699 6.518279 5.118448 6.957617 2.812476 2.438920 2.433361 7.670903 7.526766 1.407048 1.412707 0.000000 9.768902 5.360701 6.045494 2.403819 7.312606 8.278541 4.780978 5.054523 3.719826 6.085386 6.525984 6.786085 1.467034 7.167468 7.556902 7.779921 8.116162 0.000000 10.204434 6.328727 7.160394 3.499376 8.239090 9.379654 5.826356 5.963839 4.891557 6.902470 7.160001 7.617840 2.698432 8.212676 8.076116 8.482271 8.680972 1.231816 0.000000 9.178234 3.373400 2.119090 2.595938 2.454143 3.881348 1.106030 2.138460 2.178182 4.568245 4.968557 5.751353 4.025133 2.568259 6.378267 7.002185 7.254667 4.874375 5.808128 0.000000 7.022284 2.123630 3.432729 2.604817 3.980145 5.353741 2.148963 1.107709 2.821127 2.767153 2.859491 4.090176 3.860462 4.104036 4.212657 5.126702 5.161384 4.391441 5.155194 2.426505 0.000000 7.000180 2.127845 2.732421 3.940303 2.713157 4.047647 2.173881 1.106267 3.507323 2.756023 2.851257 4.071029 5.297686 2.899435 4.198209 5.104368 5.141060 6.061016 6.907876 2.491424 1.814365 0.000000 9.961536 3.884444 2.577419 2.134700 4.373816 4.554828 2.175142 3.507742 1.109553 5.244592 6.149518 5.976048 2.780636 3.760610 7.501202 7.355897 8.011570 4.105120 5.284554 2.538373 3.830544 4.331059 0.000000 8.341275 2.511373 2.693758 2.135727 4.794814 4.859553 2.178571 2.782176 1.108369 3.757153 4.852751 4.287491 2.652924 4.089888 6.097696 5.655136 6.420569 4.021107 5.217595 3.096654 3.160202 3.777261 1.813241 0.000000 5.092419 2.788726 4.919945 4.887086 5.000704 6.298645 4.100065 2.585487 4.967455 2.195552 1.093304 3.455694 5.959851 5.248202 2.165373 3.930198 3.422441 6.336012 6.909358 4.448102 2.363783 2.369523 6.008061 4.980524 0.000000 5.112334 2.567203 4.881859 5.411042 6.512651 6.244875 4.801148 4.035379 4.795813 2.169639 3.439317 1.094033 5.822630 5.834047 3.921805 2.181420 3.433158 6.774586 7.705181 5.846934 4.524728 4.504784 5.642001 3.905869 4.352821 0.000000 10.441672 5.134326 4.993150 2.128522 6.635276 7.103393 4.109799 4.926412 2.688447 6.203306 6.996582 6.796236 1.112671 6.211980 8.188695 8.014657 8.629549 2.120627 3.242317 4.335952 4.702528 5.957227 2.570391 2.977905 6.900215 6.497035 0.000000 8.837584 4.114598 4.972028 2.125488 6.774805 7.203987 4.013890 4.314968 2.681091 4.926041 5.770538 5.334731 1.112410 6.301138 6.815636 6.448094 7.100714 2.122086 3.242964 4.565008 4.043859 5.420190 3.169914 2.418833 5.882163 5.066033 1.799008 0.000000 3.030048 4.660528 7.166314 7.063185 7.277414 8.343143 6.484660 4.956371 7.197540 3.439665 2.176027 3.921623 7.889932 7.474807 1.093704 3.447002 2.177196 8.104961 8.503758 6.923360 4.737377 4.725882 8.278078 6.982486 2.486073 5.015503 8.912561 7.597027 0.000000 3.034754 4.556032 7.168522 7.459145 8.413334 8.330340 6.975446 5.868020 7.107230 3.442562 3.930740 2.174180 7.809677 7.924133 3.446577 1.093681 2.183030 8.471546 9.178573 7.920361 6.129643 6.105013 8.044669 6.289078 5.023853 2.518257 8.628827 7.006711 4.350427 0.000000 10.529824 5.544619 3.220668 6.778711 2.612442 1.015959 4.485838 5.100090 5.573871 6.486972 7.063764 7.203483 7.989792 2.064999 8.214959 8.332663 8.776723 9.171720 10.242249 4.586287 6.084729 4.636315 5.484410 5.855668 6.849148 7.063007 8.036481 8.181657 8.821838 9.015530 0.000000 10.036013 4.729038 2.399085 5.981277 3.242967 1.017076 3.878924 4.639976 4.596027 5.792691 6.682131 6.293845 6.992566 2.084087 7.857864 7.527465 8.218707 8.312871 9.469594 4.332649 5.687815 4.523724 4.454219 4.638809 6.677332 5.926391 6.976494 7.026025 8.637776 8.100160 1.767909 0.000000 10.682882 7.235478 8.156867 4.509823 9.100407 10.360201 6.785162 6.834759 5.931435 7.702128 7.824967 8.421707 3.773428 9.157616 8.642608 9.184248 9.276153 2.306805 1.075023 6.696187 5.944903 7.725441 6.328342 6.271689 7.532747 8.578285 4.272622 4.273063 8.970063 9.878589 11.198626 10.489622 0.000000 C13H14BrNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:19,18,15,16,11,12,13,9,8,17,10,7,14,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:33BrOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s11;s12;s1s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s15;s16;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300304 0.1098011 0.0877573 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= 10011 NPrTT= 50829 LenC2= 8738 LenP2D= 27631. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 8.01D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 211 211 211 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -871.336049789495 -871.286408955789 0.049640833707 -871.524316611882 -0.237907656094 -871.460127938264 0.064188673618 -871.599744259073 -0.139616320809 -871.638296945883 -0.038552686809 -871.638791032473 -0.000494086591 -871.638929200179 -0.000138167706 -871.638964922621 -0.000035722442 -871.638967103954 -0.000002181333 -871.638967380756 -0.000000276802 -871.638967444964 -0.000000064208 -871.638967446966 -0.000000002002 -871.638967447540 -0.000000000574 -871.638967447627 -0.000000000086 -871.638967447603 0.000000000024 -871.638967448 16 8.586270130399e+02 -4.646699501370e+03 1.608697741646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665472. IVT= 165487 IEndB= 165487 NGot= 939524096 MDV= 649182515 LenX= 649182515 LenY= 649134113 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523543 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295510002. 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.22D+02 1.20D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 9.24D+01 3.20D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.44D-01 1.52D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 7.88D-04 4.03D-03. 80 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.21D-07 5.26D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.33D-12 2.99D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.62D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.251 12.785 158.809 -1.710 -14.401 148.009 338.030 26.226 230.808 -8.264 -37.583 314.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2325.700S 2017-11-17T05:15:54.000+01:00 -18.80811 -18.79921 -18.78024 -18.75456 -14.03682 -10.05837 -9.98104 -9.97572 -9.97492 -9.96080 -9.95808 -9.95633 -9.92393 -9.92362 -9.92333 -9.91888 -9.91639 -9.91506 -1.01587 -0.97762 -0.94965 -0.93433 -0.84899 -0.79840 -0.74980 -0.73551 -0.70769 -0.69338 -0.66991 -0.64502 -0.62425 -0.58467 -0.56981 -0.54840 -0.52732 -0.51498 -0.49414 -0.48801 -0.47188 -0.45453 -0.44852 -0.43963 -0.43177 -0.42861 -0.42472 -0.41762 -0.40401 -0.39232 -0.38941 -0.38790 -0.36775 -0.34986 -0.34664 -0.33678 -0.32896 -0.31746 -0.30240 -0.29781 -0.28389 -0.25978 -0.25421 -0.25268 -0.25132 -0.24900 -0.24620 -0.24011 -0.23738 -0.22030 -0.19614 -0.05124 -0.04355 -0.03743 -0.02852 -0.01521 0.00311 0.02763 0.04334 0.04603 0.05473 0.06038 0.06489 0.08347 0.09111 0.09388 0.09573 0.10029 0.10299 0.10426 0.12075 0.12389 0.13752 0.14422 0.14922 0.15894 0.16356 0.16882 0.17159 0.18315 0.18432 0.18950 0.19506 0.20091 0.20748 0.22137 0.22762 0.23477 0.24237 0.25091 0.25769 0.26205 0.27670 0.28023 0.28810 0.29073 0.30167 0.30836 0.31433 0.32411 0.34136 0.34516 0.34847 0.35194 0.35497 0.36621 0.37376 0.37770 0.38384 0.39601 0.40060 0.40258 0.40671 0.41351 0.41614 0.42405 0.43021 0.43623 0.43968 0.44294 0.44653 0.46565 0.46914 0.48055 0.48680 0.49944 0.52158 0.52883 0.53603 0.53784 0.56784 0.57912 0.60295 0.61782 0.63084 0.64891 0.68804 0.70850 0.72641 0.74246 0.76155 0.78695 0.80383 0.80658 0.82481 0.83672 0.85061 0.85658 0.87186 0.87723 0.90142 0.90949 0.91252 0.92472 0.93942 0.94840 0.95709 0.96944 0.98136 0.99815 1.01629 1.03452 1.03852 1.08421 1.12460 1.14478 1.14650 1.15625 1.16979 1.21465 1.24963 1.27812 1.28590 1.30697 1.32239 1.34009 1.40281 1.45021 1.66180 1.74528 1.75124 1.80912 7.45959 22.26955 22.34234 22.35649 22.47588 22.50309 22.55611 22.56077 22.60300 22.61304 22.62393 22.67761 22.74423 22.76081 31.43264 41.51215 41.51515 41.52612 41.56302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.003963 -0.277960 -0.301263 -0.280198 -0.281117 -0.615202 -0.077739 -0.301568 -0.320948 0.395052 -0.330449 -0.381068 -0.312234 0.293853 -0.173399 -0.154751 -0.233336 0.187235 -0.451936 0.260655 0.246167 0.253719 0.216464 0.227946 0.260708 0.253942 0.218362 0.224141 0.247794 0.249929 0.344068 0.340326 0.276770 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 17 18 19 Br O O O O N C C C C C C C C C C C C C -0.003963 -0.277960 -0.301263 -0.280198 -0.281117 0.069192 0.182916 0.198317 0.123461 0.395052 -0.069741 -0.127127 0.130269 0.293853 0.074396 0.095178 -0.233336 0.187235 -0.175166 0.00000 -1.24680077e+00 -3.58224351e-01 1.17885108e+00 2.19250561e+02 1.27846259e+01 1.58809187e+02 -1.70959578e+00 -1.44008710e+01 1.48009107e+02 -4.2953 -2.3305 -0.0006 0.0002 0.0004 5.4869 10.7625 26.7351 34.9829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7146 26.7204 34.9658 45.1589 50.1909 54.0057 63.1843 90.7077 95.6292 127.2821 153.0878 162.3711 192.8872 222.7678 232.3052 275.8602 297.7030 305.8198 316.6451 331.9027 400.4941 414.5166 445.6015 483.0874 501.5938 507.8110 524.3409 535.5336 551.5036 622.0488 629.0001 634.5677 663.2846 679.6595 697.2916 704.7870 792.4317 805.5461 813.2459 825.0002 891.3500 909.2471 935.1606 951.0812 956.1898 965.3119 981.3897 986.5281 990.8601 1033.8454 1046.3919 1059.0435 1059.4843 1087.1308 1111.5364 1152.6468 1178.9706 1183.1781 1198.4732 1227.9254 1237.1521 1281.1995 1290.5663 1318.7580 1346.5906 1353.4546 1370.0067 1376.2083 1402.0587 1404.1179 1457.8581 1461.8369 1474.2503 1480.1744 1579.7228 1589.1127 1601.3120 1689.6594 2154.8132 2923.2928 2963.2919 2966.4375 2985.7010 3023.6918 3046.7695 3055.3815 3156.6673 3157.8645 3175.6227 3179.1086 3425.8543 3558.0655 3715.5217 7.9106 7.1249 4.2724 4.4278 3.3825 5.8954 5.3638 6.1461 5.8731 6.6701 4.7618 7.4663 3.1507 5.3269 6.4567 4.9012 7.1921 6.2804 3.2125 3.2464 4.0807 3.0089 4.3188 3.7208 2.7139 1.1498 1.1245 4.3810 5.0102 7.1445 5.1162 1.2304 4.8071 1.2552 3.4728 10.8155 4.5252 1.5445 2.6345 1.5873 3.5112 5.5071 1.3691 2.8413 1.3974 3.8738 2.4671 4.4050 1.8978 2.8564 6.6375 2.3286 2.1241 2.0469 1.3298 1.7885 1.1974 1.1739 1.0776 3.9113 1.0953 1.5169 1.2610 1.7170 1.7034 1.9842 2.1449 1.6512 2.1794 2.1277 1.2877 1.0896 1.5161 1.1937 7.3726 1.2179 6.3575 7.4181 6.0097 1.0544 1.0561 1.1040 1.0559 1.1022 1.0891 1.1074 1.0881 1.0883 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