Gaussian 09 GINC-KIMIK2133 CBGUSER 000072876 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 209.98439999999988 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29522.inp" -scrdir="/scratch/" chk=000072876.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 9 6 15 11 11 16 17 6 7 11 8 9 12 10 13 10 14 1.8901 1.3629 0.9709 1.2424 1.3908 1.0152 1.0145 1.3949 1.3949 1.4565 1.3949 1.3948 1.088 1.3949 1.0866 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 11 11 16 6 6 7 2 2 5 5 5 9 6 6 10 1 1 7 8 8 9 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 17 17 7 11 11 5 8 8 9 12 12 10 13 13 7 10 10 9 14 14 4 5 5 110.4348 122.0843 120.9554 116.9603 119.9978 120.8444 119.1578 120.8855 119.1145 120.0 120.0044 119.761 120.2345 119.9931 120.3724 119.6345 120.0224 119.9793 119.9983 120.0065 119.0646 120.9289 121.0117 121.3324 117.6497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 15 15 16 16 17 17 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 5 5 12 12 6 6 13 13 1 1 7 7 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 11 11 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 8 3 5 3 5 2 8 2 8 9 12 9 12 3 4 3 4 10 13 10 13 1 10 1 10 9 14 9 14 8 14 8 14 0.2067 -179.824 179.5192 0.4109 -0.485 -179.5934 179.9689 -0.0001 -0.0213 -179.9903 -0.0046 -179.9675 179.9858 0.0229 90.8852 -90.0094 -89.1051 90.0003 -179.9602 0.0138 0.0094 179.9833 -179.9327 -0.0001 0.0301 179.9626 -0.0141 179.9702 -179.9882 -0.0039 179.942 -0.042 0.0094 -179.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2910 LenP2D= 10609. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.66D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.01284 0.01820 0.01850 0.01872 0.02084 0.02140 0.02155 0.02157 0.02169 0.02187 0.02383 0.04314 0.08887 0.14108 0.15659 0.15997 0.16081 0.16103 0.18233 0.20334 0.20692 0.22980 0.23786 0.24918 0.25126 0.26770 0.27781 0.32410 0.35080 0.35198 0.35288 0.40129 0.41360 0.43032 0.44551 0.45214 0.45336 0.45819 0.46146 0.47100 0.47999 0.55992 0.75899 0.95023 RFO step: Lambda=-5.65598639D-07. 1 2 0.00082165 0.00000047 0.00000406 0.00000404 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.71231 2.59351 1.96276 2.44680 2.59520 1.92068 1.92655 2.72093 2.68986 2.80807 2.68566 2.64570 2.06850 2.65115 2.06600 2.67934 2.06697 1.86426 2.15269 2.05101 2.07948 2.07622 2.05497 2.15199 2.13528 2.06016 2.08775 2.09707 2.11506 2.07105 2.10644 2.06206 2.11469 2.08529 2.08286 2.11504 2.08385 2.09908 2.10025 2.08060 2.10316 2.09942 -0.00049 -3.14111 3.13926 -0.00090 -0.00109 -3.14125 -3.13935 0.00125 0.00176 -3.14083 -0.00095 3.13982 3.14115 -0.00126 -0.00108 3.13906 3.14001 -0.00304 3.13991 -0.00161 -0.00073 3.14093 3.14102 0.00013 0.00023 -3.14066 -0.00010 3.14152 3.14142 -0.00014 -3.14049 0.00108 0.00041 -3.14121 0.00005 -0.00007 -0.00020 0.00037 -0.00007 -0.00002 0.00000 0.00003 0.00010 0.00014 -0.00007 0.00001 -0.00003 0.00006 0.00001 -0.00003 -0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00005 -0.00003 0.00008 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00015 -0.00003 0.00018 0.00000 -0.00003 0.00004 -0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00005 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00008 -0.00016 0.00019 -0.00015 0.00000 -0.00002 0.00012 0.00001 -0.00003 -0.00010 -0.00002 0.00000 0.00007 0.00000 -0.00011 0.00000 0.00011 -0.00009 0.00007 -0.00004 0.00000 0.00028 -0.00028 0.00007 0.00005 -0.00012 0.00005 -0.00016 0.00012 0.00011 0.00013 -0.00024 0.00000 0.00002 -0.00002 -0.00003 -0.00006 0.00009 0.00007 -0.00020 0.00013 -0.00029 -0.00061 0.00054 0.00029 0.00047 0.00023 -0.00071 -0.00039 -0.00043 -0.00010 0.00009 -0.00013 -0.00021 -0.00043 0.00016 0.00040 0.00046 0.00071 0.00073 0.00038 0.00043 0.00007 0.00027 0.00018 0.00048 0.00040 -0.00016 -0.00034 0.00021 0.00003 -0.00024 -0.00006 -0.00015 0.00003 0.00039 -0.00012 -0.00034 0.00054 -0.00021 -0.00003 0.00002 -0.00001 0.00023 0.00044 -0.00016 0.00000 -0.00009 0.00011 0.00002 -0.00007 -0.00004 -0.00054 0.00008 -0.00004 -0.00004 -0.00018 -0.00018 0.00036 -0.00014 0.00007 0.00007 0.00010 0.00001 -0.00012 0.00009 0.00019 -0.00028 -0.00010 0.00012 -0.00001 -0.00008 -0.00019 0.00027 -0.00069 0.00004 0.00066 0.00162 0.00136 0.00007 -0.00089 0.00027 -0.00069 -0.00023 0.00003 -0.00009 0.00018 -0.00008 -0.00068 -0.00023 -0.00083 -0.00203 -0.00106 -0.00188 -0.00091 0.00034 0.00068 0.00009 0.00043 0.00022 0.00001 0.00080 0.00059 -0.00016 0.00020 -0.00052 -0.00016 -0.00009 -0.00045 0.00011 -0.00025 0.00022 -0.00020 -0.00050 0.00073 -0.00036 -0.00004 -0.00001 0.00011 0.00024 0.00041 -0.00026 -0.00002 -0.00009 0.00018 0.00002 -0.00018 -0.00004 -0.00043 0.00001 0.00006 -0.00006 -0.00018 0.00010 0.00008 -0.00007 0.00011 -0.00004 0.00015 -0.00015 0.00000 0.00021 0.00032 -0.00053 -0.00010 0.00014 -0.00004 -0.00010 -0.00025 0.00036 -0.00062 -0.00017 0.00079 0.00133 0.00075 0.00060 -0.00059 0.00074 -0.00046 -0.00094 -0.00036 -0.00051 0.00007 0.00001 -0.00081 -0.00045 -0.00126 -0.00187 -0.00066 -0.00142 -0.00021 0.00108 0.00106 0.00052 0.00050 0.00049 0.00019 0.00128 0.00099 -0.00032 -0.00014 -0.00031 -0.00013 -0.00033 -0.00051 -0.00004 -0.00022 3.71253 2.59331 1.96227 2.44753 2.59484 1.92065 1.92654 2.72104 2.69009 2.80848 2.68540 2.64568 2.06841 2.65133 2.06602 2.67916 2.06692 1.86383 2.15270 2.05107 2.07942 2.07605 2.05508 2.15206 2.13521 2.06027 2.08771 2.09722 2.11491 2.07105 2.10665 2.06237 2.11416 2.08518 2.08300 2.11500 2.08374 2.09883 2.10061 2.07997 2.10300 2.10022 0.00083 -3.14036 3.13986 -0.00149 -0.00035 3.14148 -3.14029 0.00089 0.00125 -3.14076 -0.00094 3.13901 3.14071 -0.00252 -0.00295 3.13840 3.13859 -0.00324 3.14098 -0.00055 -0.00021 3.14144 3.14151 0.00032 0.00151 -3.13968 -0.00042 3.14138 3.14112 -0.00027 -3.14082 0.00057 0.00037 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000065 0.002924 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.424976e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 9 6 15 11 11 16 17 6 7 11 8 9 12 10 13 10 14 1.9645 1.3724 1.0386 1.2948 1.3733 1.0164 1.0195 1.4399 1.4234 1.486 1.4212 1.4 1.0946 1.4029 1.0933 1.4178 1.0938 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 11 11 16 6 6 7 2 2 5 5 5 9 6 6 10 1 1 7 8 8 9 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 17 17 7 11 11 5 8 8 9 12 12 10 13 13 7 10 10 9 14 14 4 5 5 106.814 123.3403 117.5145 119.1452 118.9589 117.7412 123.2998 122.3424 118.0382 119.6193 120.1533 121.184 118.6626 120.69 118.1472 121.1628 119.4782 119.339 121.1828 119.3957 120.2687 120.3356 119.2095 120.5023 120.2881 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 15 15 16 16 17 17 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 5 5 12 12 6 6 13 13 1 1 7 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 11 11 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 8 3 5 3 5 2 8 2 8 9 12 9 12 3 4 3 4 10 13 10 13 1 10 1 10 9 14 9 14 8 14 8 -0.0283 -179.9722 179.8663 -0.0514 -0.0626 180.0197 -179.8716 0.0714 0.1008 -179.9563 -0.0543 179.8985 179.9749 -0.0722 -0.0618 179.8549 179.9093 -0.174 179.9035 -0.0924 -0.0419 179.9621 179.9673 0.0072 0.0132 -179.9468 -0.0055 179.996 179.9903 -0.0082 -179.9367 0.0618 0.0233 -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 = 0.0|-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 0 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.042583 0.000000 5.946674 3.416542 0.000000 5.987838 3.462082 2.293181 0.000000 4.161713 2.398985 2.355176 2.436363 0.000000 4.679821 1.362891 3.246446 3.299810 1.394936 0.000000 2.855819 3.667154 3.210900 3.276955 1.394862 2.416009 0.000000 4.161398 2.377651 4.504986 4.543578 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-0.79703 -0.54825 -1.27907 -0.12170 0.12837 -0.21590 -0.75188 -0.05017 -0.00836 -0.58319 -0.13303 -0.73152 0.08646 0.03573 -0.33630 -0.23210 -0.19079 -0.10518 0.11220 0.18157 -0.10393 0.10267 -0.05312 0.16027 0.06603 0.11012 0.13121 -0.31499 0.02847 0.24997 -0.09003 -0.14709 0.01338 -0.22509 0.16544 -0.11941 -0.03950 0.64734 0.41594 0.03811 -0.20099 0.16585 0.00369 0.17435 -0.24102 -1.90408 0.44565 -1.00752 1.10093 -0.51067 -0.15094 -0.57970 -1.22215 0.34326 -0.21510 -0.23156 -0.25491 0.07821 -0.06120 0.56076 -0.41788 0.28340 -0.26546 0.15696 -0.20775 -0.08331 0.00508 0.04434 0.02372 0.02740 0.02717 -0.03781 -0.02728 -0.00057 -0.02421 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21221 0.79377 1.09175 1.22346 1.36101 0.28727 0.39893 0.54785 0.01652 0.02030 0.01997 1.13222 0.85950 0.94699 0.87918 0.99389 1.18293 1.31191 0.18223 0.38666 0.51233 1.13250 0.85919 0.97563 0.84848 1.21432 1.05164 1.12041 0.37070 0.36203 0.26860 1.15917 0.83127 0.83172 0.70841 1.02403 1.13816 0.97192 0.27794 0.48893 0.16635 1.17416 0.81395 0.75312 0.33047 0.91358 0.91772 0.85221 -0.05499 -0.14762 0.25846 1.17436 0.81392 0.77479 0.29707 0.85985 0.89329 0.81959 0.00213 0.04280 0.19030 1.17434 0.81397 0.75378 0.52579 0.90271 0.95687 0.77580 -0.06342 0.22666 0.21312 1.17430 0.81409 0.75214 0.51154 0.90465 0.95335 0.79166 0.01003 0.17879 0.24476 1.17439 0.81404 0.74225 0.65511 0.84416 0.89467 0.84720 -0.01942 0.02348 0.27983 1.17437 0.81408 0.75697 0.50156 0.95378 0.90885 0.76531 0.12589 -0.07463 0.21491 1.17446 0.81393 0.78839 0.28198 0.89684 0.77797 0.84717 0.17107 0.18961 0.04669 0.51458 0.21769 0.51301 0.22242 0.51566 0.22927 0.49045 0.13102 0.49180 0.17515 0.48944 0.16816 1.3330 -0.1756 3.8861 4.1121 -68.7804 -72.9295 -74.0751 4.8010 10.2894 4.4598 3.1480 -1.0012 -2.1468 4.8010 10.2894 4.4598 117.7093 -35.4584 9.1699 20.5266 -22.4600 25.9260 38.2305 -12.4798 1.9736 13.3845 -1979.3341 -809.2854 -170.0176 157.1024 68.9183 170.7514 -3.0364 19.9960 8.3241 -450.4106 -387.0683 -174.4670 37.5049 9.8254 51.7417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.160103 0.000000 6.636270 2.519966 0.000000 5.643266 4.243262 2.301737 0.000000 4.259856 2.463957 2.416141 2.480436 0.000000 4.788706 1.372429 2.817867 3.764101 1.439856 0.000000 2.919950 3.739264 3.723975 2.960085 1.423411 2.466567 0.000000 4.246387 2.395211 4.238795 4.950807 2.472990 1.421191 2.831466 0.000000 1.964467 4.195886 4.863203 4.358628 2.447099 2.824258 1.400046 2.435403 0.000000 2.932388 3.686085 5.083777 5.196083 2.849221 2.454233 2.454794 1.402928 1.417847 0.000000 5.475323 2.869987 1.294791 1.373321 1.485967 2.504624 2.560607 3.812748 3.830597 4.334031 0.000000 2.987370 4.652764 4.106414 2.678882 2.199491 3.470645 1.094604 3.925577 2.151375 3.434423 2.822596 0.000000 5.111977 2.593881 4.864412 5.895123 3.453139 2.163557 3.924551 1.093280 3.436942 2.179646 4.667288 5.018792 0.000000 3.031831 4.564120 6.153091 6.268528 3.942984 3.446083 3.442574 2.170609 2.184767 1.093792 5.427794 4.328731 2.520018 0.000000 6.568358 1.038650 1.576970 3.603668 2.453253 1.946031 3.866566 3.245964 4.630142 4.399731 2.275467 4.604051 3.601126 5.369681 0.000000 5.010784 4.871455 3.238904 1.016382 2.716280 4.136396 2.667472 5.123873 4.028480 5.089962 2.110297 2.038726 6.151797 6.107043 4.381420 0.000000 6.638847 4.805453 2.486448 1.019487 3.392906 4.557075 3.978730 5.830711 5.376361 6.175813 2.054011 3.658111 6.717729 7.256535 4.004565 1.755472 0.000000 1.5991274 0.3968238 0.3179297 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= 122 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2908 LenP2D= 10558. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.60D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -488.105478386329 -488.025316684517 0.080161701811 -488.235604370021 -0.210287685504 -488.196574079614 0.039030290407 -488.301796112561 -0.105222032947 -488.326688454812 -0.024892342251 -488.327357649203 -0.000669194392 -488.327427998142 -0.000070348939 -488.327431353474 -0.000003355332 -488.327431639078 -0.000000285605 -488.327431774557 -0.000000135479 -488.327431781602 -0.000000007045 -488.327431782098 -0.000000000495 -488.327431782216 -0.000000000119 -488.327431782227 -0.000000000011 -488.327431782225 0.000000000002 -488.327431782 16 4.778945416810e+02 -2.243537425807e+03 7.234425466156e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30122172. IVT= 65693 IEndB= 65693 NGot= 4160749568 MDV= 4131602125 LenX= 4131602125 LenY= 4131586555 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.24426038e-01 -6.91048997e-02 1.52889236e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.021326816 0.016087393 0.000078452 0.006281564 -0.027490427 0.001603452 0.020721641 0.007488882 -0.032994746 -0.006301375 -0.006531234 0.005521534 -0.018640447 0.002538260 0.011323008 -0.008792209 0.001346196 -0.000413556 -0.003851713 0.011765723 0.000341218 -0.004950142 -0.010877740 -0.000401840 0.009006982 -0.004385084 -0.000969471 -0.008238886 -0.008249024 0.000277393 0.019767502 0.012835835 0.019695871 0.000674259 0.004344291 -0.000161068 0.001812700 -0.004850489 -0.000063217 -0.004838614 -0.000996447 0.000063024 0.018495595 0.004938022 -0.001888449 -0.004688312 -0.000994703 0.002856780 0.004868272 0.003030543 -0.004868386 0.032994746 0.010632195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.360538988524 -488.360587151958 -0.000048163434 -488.360580337829 0.000006814128 -488.360588047089 -0.000007709260 -488.360588319050 -0.000000271960 -488.360588351992 -0.000000032943 -488.360588353641 -0.000000001649 -488.360588353725 -0.000000000084 -488.360588353729 -0.000000000004 -488.360588353729 0.000000000001 -488.360588354 10 4.772451069438e+02 -2.231851439387e+03 7.179848123181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30120736. IVT= 65693 IEndB= 65693 NGot= 4160749568 MDV= 4131602125 LenX= 4131602125 LenY= 4131586555 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.02602 -0.03716 0.04135 0.00850 -0.00013 0.09281 -0.00005 0.00763 -0.06485 0.00014 -0.02812 0.00020 0.00330 -0.00019 0.00026 0.07155 -0.00019 0.00086 -0.08830 0.00093 0.00259 -0.96694 -0.37889 0.00460 -0.31858 -1.26915 -0.04963 -0.00305 0.11829 -0.12322 0.55060 0.32520 -0.08879 -0.24397 1.32114 -0.19201 0.01559 0.28919 -0.20617 -0.63328 0.00860 0.51821 -0.00493 0.27121 -0.57354 0.00056 -0.17359 -0.01787 0.58740 0.26379 -0.02026 -0.17207 0.85391 0.19867 0.00227 -0.32334 0.00424 0.16461 0.00432 0.00122 -0.19821 -0.72208 0.56525 -0.16462 -0.55088 -0.63374 0.09160 0.97647 0.03586 0.00304 0.61447 1.11386 -1.61593 0.93840 1.12156 0.40617 0.03977 -0.10190 -1.39327 -0.10069 0.30463 1.39965 0.67848 -0.14142 0.23806 0.31643 1.18076 0.01152 -0.14322 0.01548 -0.23466 0.00006 0.04930 0.05019 -0.02406 0.01453 0.02733 -0.06758 -0.02396 0.01168 0.00408 0.00001 -0.00003 0.00028 0.00013 0.00007 -0.00003 -0.00016 -0.00012 -0.00003 -0.00005 0.02089 -0.02593 0.10732 -0.02450 0.02082 0.04259 -0.01766 -0.08632 0.09416 -0.01402 0.13971 0.14924 0.08320 0.09768 -0.01446 0.04585 -0.00057 -0.05790 0.00001 -0.00674 0.02993 0.00003 -0.00280 0.00007 -0.00115 -0.00004 0.00007 0.01251 0.00002 -0.00003 -0.00882 0.00012 0.00017 -0.06741 -0.07344 0.00131 -0.06798 0.13726 0.00947 0.00073 0.00372 -0.06048 0.03324 -0.05828 0.01272 0.00345 0.02291 0.04249 0.00316 0.07573 -0.08597 -0.03722 0.00034 -0.00499 -0.00034 0.01394 -0.08274 0.00026 -0.04380 -0.00051 -0.00537 0.12428 -0.00756 -0.08320 0.11312 0.10698 -0.00002 -0.04432 0.00046 0.01932 0.00126 0.00138 -0.08593 -0.05439 0.02886 0.03502 0.01147 0.11032 0.08991 0.10211 0.00289 -0.00009 -0.01469 0.37182 -0.28828 -0.62871 -0.30444 -0.31953 0.05750 0.04866 0.42886 0.53770 -0.10444 0.04905 0.43825 0.10649 -0.09574 0.25938 -0.80489 -0.04890 0.11600 -0.02551 -0.00385 0.00340 -0.00449 0.00003 -0.00213 0.00913 0.00292 0.00241 -0.01552 0.00006 -0.00186 -0.00007 0.00010 0.00046 -0.00065 0.00088 0.00083 0.00077 0.00014 0.00047 0.00059 0.01528 -0.00571 0.00235 -0.01018 0.00502 0.00894 -0.01159 -0.02960 0.02963 0.01276 0.05903 0.08534 0.03257 0.06798 -0.01526 0.04690 -0.00052 -0.05979 -0.00003 -0.00696 0.02120 0.00010 -0.00576 0.00019 -0.00023 -0.00009 0.00018 0.02872 0.00006 -0.00025 -0.02910 0.00059 0.00058 -0.35196 -0.58379 0.01063 -0.60677 1.57041 0.40414 0.00327 0.13340 -0.21722 -0.25422 -0.80761 -0.03303 0.21426 0.70993 0.25185 0.01407 0.31080 -0.16973 -0.59712 0.00736 0.14247 0.00042 0.02172 -0.26609 0.00265 -0.03491 0.00775 -0.28584 0.46470 -0.33353 -0.44458 -0.07332 0.16213 -0.00088 -0.17150 0.00146 -0.01907 0.00165 0.00028 0.00102 0.17292 -0.08424 0.06863 0.37308 0.77510 0.04509 -0.65377 -0.02486 -0.00038 -0.31764 -0.98188 1.83476 0.68867 0.96687 0.56583 -0.54530 -0.35786 -0.86126 -0.15945 0.10690 -0.34086 0.56075 -0.27056 -0.10777 0.12595 0.47406 -0.07837 -0.31125 -0.06565 -0.23679 -0.04353 0.04678 -0.03107 0.02411 -0.00076 0.01659 -0.01671 -0.02694 -0.02162 0.00024 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21418 0.78581 1.10299 1.20825 1.34761 0.31865 0.41025 0.54620 0.01699 0.02013 0.02111 1.13230 0.85942 0.94784 0.89938 1.03738 1.17689 1.24228 0.21377 0.39697 0.49136 1.13246 0.85929 0.95994 0.88864 1.15246 1.14990 1.08987 0.34978 0.35320 0.42058 1.15909 0.83131 0.82416 0.73432 1.00019 0.98560 1.16444 0.23600 0.19635 0.49526 1.17424 0.81403 0.74544 0.43943 0.88408 0.89919 0.85694 -0.05443 -0.16424 0.22781 1.17447 0.81392 0.77525 0.34353 0.87654 0.86432 0.78313 0.01547 0.04752 0.17089 1.17436 0.81399 0.75102 0.54291 0.90508 0.92473 0.79088 -0.04983 0.15566 0.22125 1.17435 0.81412 0.75394 0.53216 0.89690 0.93486 0.79556 0.00703 0.17717 0.23946 1.17447 0.81403 0.74123 0.68335 0.82811 0.86252 0.84774 0.00171 0.06050 0.25140 1.17442 0.81409 0.75988 0.51672 0.95628 0.88473 0.76243 0.12625 -0.02818 0.19402 1.17456 0.81402 0.79267 0.21428 0.90473 0.83231 0.74158 0.10977 0.03150 0.14895 0.51582 0.27012 0.50915 0.22558 0.51150 0.23324 0.43667 0.17509 0.49235 0.17378 0.48470 0.16616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.007814 -0.397594 -0.356117 -0.626726 0.177509 0.134971 -0.230040 -0.325548 -0.265071 -0.160638 0.235618 0.214054 0.265267 0.255259 0.388242 0.333870 0.349133 0.00000 2.42220763e-02 1.27191028e+00 3.94527615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0616 3.2329 1.0028 3.3854 -75.8988 -67.1408 -75.1793 13.7331 4.3032 3.8145 -3.1592 5.5988 -2.4397 13.7331 4.3032 3.8145 76.7857 11.8765 -53.5280 33.0511 7.0439 -14.2262 32.9758 -2.0500 -6.4750 3.7747 -2155.7364 -848.4278 -192.5995 256.2056 85.9387 239.8891 -98.5134 62.4534 -131.3264 -435.4910 -398.3893 -175.4078 -10.2892 45.2979 63.4072 0 -488.3605884 5.957E-9 1.046E-4 -2.3487514,4.1625844,-1.813833,10.2102259,3.1993408,2.8359522 C01 [X(C7H6Br1N1O2)] 0.0242221 1.2719103 0.3945276 @ -0.000027528 0.000052265 0.000006547 0.000115478 0.000114526 -0.000007209 0.000310694 -0.000226312 0.000011640 0.000092967 -0.000092329 -0.000000982 0.000004922 -0.000081756 0.000031530 -0.000033485 -0.000088644 0.000030543 -0.000081220 0.000048766 -0.000006478 0.000161807 0.000004536 -0.000014998 0.000026834 -0.000071852 -0.000004298 -0.000082590 0.000085651 0.000011965 -0.000287617 0.000397196 -0.000038495 -0.000011805 -0.000028915 0.000006000 -0.000046249 -0.000002286 0.000016672 0.000016876 -0.000020572 0.000004082 -0.000186898 -0.000073180 -0.000044220 0.000028011 -0.000013736 0.000002681 -0.000000198 -0.000003359 -0.000004980 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000072876 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.98439999999988 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31237.inp" -scrdir="/scratch/" chk=000072876-Freq.chk nprocshared=8 mem=31GB #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 000072876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000397 0.000106 0.008258 0.002301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.441178e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.2609171047 123 283 123 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.160103 0.000000 6.636270 2.519966 0.000000 5.643266 4.243262 2.301737 0.000000 4.259856 2.463957 2.416141 2.480436 0.000000 4.788706 1.372429 2.817867 3.764101 1.439855 0.000000 2.919950 3.739265 3.723975 2.960085 1.423411 2.466567 0.000000 4.246387 2.395211 4.238795 4.950808 2.472990 1.421191 2.831466 0.000000 1.964468 4.195885 4.863203 4.358628 2.447099 2.824257 1.400046 2.435403 0.000000 2.932388 3.686085 5.083777 5.196083 2.849221 2.454233 2.454794 1.402928 1.417847 0.000000 5.475322 2.869987 1.294791 1.373321 1.485966 2.504623 2.560606 3.812748 3.830597 4.334031 0.000000 2.987370 4.652765 4.106415 2.678882 2.199491 3.470645 1.094604 3.925577 2.151375 3.434423 2.822596 0.000000 5.111977 2.593881 4.864412 5.895123 3.453139 2.163557 3.924551 1.093279 3.436941 2.179646 4.667288 5.018792 0.000000 3.031832 4.564120 6.153091 6.268528 3.942984 3.446083 3.442574 2.170609 2.184767 1.093792 5.427793 4.328731 2.520017 0.000000 6.568358 1.038650 1.576970 3.603669 2.453253 1.946031 3.866566 3.245964 4.630141 4.399731 2.275467 4.604052 3.601126 5.369681 0.000000 5.010783 4.871455 3.238904 1.016382 2.716280 4.136396 2.667472 5.123873 4.028480 5.089962 2.110297 2.038727 6.151797 6.107043 4.381420 0.000000 6.638847 4.805454 2.486449 1.019487 3.392907 4.557075 3.978730 5.830712 5.376361 6.175813 2.054011 3.658112 6.717730 7.256536 4.004565 1.755473 0.000000 C7H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 1.5991272 0.3968238 0.3179297 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= 3003 NPrTT= 15285 LenC2= 2908 LenP2D= 10558. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.60D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -488.164925115450 -488.099080714584 0.065844400867 -488.277516689247 -0.178435974663 -488.291460273252 -0.013943584006 -488.354420686626 -0.062960413374 -488.360008482182 -0.005587795556 -488.360493736725 -0.000485254544 -488.360544503365 -0.000050766639 -488.360558400586 -0.000013897221 -488.360559381430 -0.000000980845 -488.360559413168 -0.000000031738 -488.360559417153 -0.000000003985 -488.360559417790 -0.000000000637 -488.360559417887 -0.000000000097 -488.360559417889 -0.000000000002 -488.360559417890 0.000000000000 -488.360559418 16 4.772452188341e+02 -2.231851579144e+03 7.179848837876e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30120936. IVT= 65893 IEndB= 65893 NGot= 4160749568 MDV= 4131601925 LenX= 4131601925 LenY= 4131586355 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749271 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30111260. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 3.65D+02 1.31D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 1.22D+02 2.22D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 1.45D+00 3.17D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 2.18D-03 6.06D-03. 42 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 7.67D-07 9.71D-05. 9 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 5.32D-11 8.00D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 5.97D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.753 1.591 118.388 -0.024 0.009 39.292 316.548 23.072 249.199 -0.112 0.016 55.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT374.200S Wed Jun 7 11:49:33 2017 -18.78148 -18.76904 -14.05056 -10.03971 -9.99053 -9.97274 -9.94631 -9.94548 -9.93886 -9.92562 -0.98879 -0.95955 -0.85867 -0.81253 -0.75838 -0.71893 -0.67899 -0.61725 -0.57637 -0.56115 -0.52238 -0.49256 -0.47550 -0.44231 -0.42756 -0.41118 -0.40625 -0.38967 -0.36329 -0.35488 -0.35283 -0.32702 -0.31201 -0.26744 -0.26487 -0.25842 -0.25566 -0.23836 -0.20683 -0.09789 -0.05717 -0.05103 -0.01047 0.01552 0.04573 0.04643 0.05352 0.08017 0.08551 0.09657 0.13251 0.14451 0.15553 0.16136 0.18301 0.19497 0.21110 0.22085 0.24887 0.24960 0.25663 0.28051 0.28778 0.32987 0.33181 0.34335 0.34854 0.36029 0.36640 0.37455 0.37722 0.38326 0.38764 0.39972 0.40928 0.42313 0.42916 0.44721 0.45281 0.47691 0.49005 0.49883 0.50202 0.51515 0.53952 0.59160 0.61184 0.64823 0.69676 0.71373 0.71876 0.74605 0.75833 0.79579 0.81370 0.89874 0.90537 0.92659 0.94579 0.97398 0.99464 1.01827 1.04875 1.07282 1.09575 1.13422 1.15534 1.27108 1.33483 1.39354 1.65838 1.75006 7.52148 22.22822 22.46612 22.52900 22.56261 22.63800 22.66380 22.75257 31.43276 41.52688 41.54304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.007807 -0.397571 -0.356149 -0.626716 0.177538 0.134873 -0.230080 -0.325551 -0.264972 -0.160648 0.235704 0.214021 0.265267 0.255264 0.388238 0.333849 0.349125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N C C C C C C C 0.007807 -0.009333 -0.356149 0.056258 0.177538 0.134873 -0.016059 -0.060284 -0.264972 0.094616 0.235704 0.00000 -4.20984120e-01 -1.26367467e+00 3.19956576e-03 1.59753086e+02 1.59130150e+00 1.18388424e+02 -2.39409970e-02 9.31745482e-03 3.92921444e+01 -11.9088 -8.2265 -0.0005 -0.0004 0.0003 2.4946 55.9926 123.0663 142.7898 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 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 55.9915 123.0641 142.7897 145.5939 264.8197 301.4383 309.0806 379.4255 398.0244 429.2417 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