Gaussian 09 GINC-KIMIK2032 CBGUSER 000296224 EM64L-G09RevD.01 17-Apr-2018 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 205.9989999999999 0 1 AuxInfo=1/0/N:9,11,8,10,6,5,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;;;s2;s2s3;s1s3s5;s2;s6;s4s5;s4s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25788.inp" -scrdir="/scratch/" chk=000296224.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 000296224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 2 2 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 R18 1 2 2 2 3 3 4 4 5 5 6 8 8 9 9 9 10 11 7 5 6 8 6 7 10 11 7 10 9 11 12 13 14 15 16 17 1.8336 1.4351 1.4136 1.4061 1.3645 1.3741 1.3202 1.4039 1.4009 1.4373 1.4733 1.3709 1.09 1.1008 1.1008 1.1077 1.1 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 10 2 2 7 2 2 3 1 1 3 2 2 11 6 6 6 13 13 14 4 4 5 4 4 8 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 8 8 7 11 7 10 10 3 9 9 3 5 5 11 12 12 13 14 15 14 15 15 5 16 16 8 17 17 107.4434 119.534 133.0226 107.4227 118.6026 104.4054 117.7928 137.8019 109.2065 123.967 126.8265 115.5377 132.9402 111.5221 118.0502 117.5965 124.3533 112.1813 112.1812 110.2741 108.4434 106.7343 106.734 122.2106 119.0781 118.7113 123.8098 114.1671 122.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 6 6 8 8 5 5 8 8 5 5 6 6 7 7 6 6 11 11 10 10 2 2 10 10 2 2 7 7 2 2 2 3 3 3 2 2 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 6 6 7 7 10 10 11 11 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 7 10 7 10 3 9 3 9 11 12 11 12 2 9 1 5 5 16 8 17 1 3 1 3 4 16 4 16 13 14 15 13 14 15 4 17 4 17 -0.0072 179.9913 179.9958 -0.0057 0.0165 -179.9968 -179.9871 -0.0004 -0.0071 179.9988 179.9968 0.0027 -0.0191 179.9947 -179.9895 0.0148 -0.0207 -179.974 0.0067 -179.9894 -179.9992 -0.0045 0.0027 179.9975 0.0203 179.9738 -179.9818 -0.0283 -61.158 61.1984 -179.9801 118.8262 -118.8173 0.0042 0.0073 -179.9969 -179.9991 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 102 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= 2915 LenP2D= 10761. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.36D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01119 0.01404 0.01479 0.01599 0.01688 0.01883 0.01965 0.02009 0.02038 0.02064 0.02198 0.02301 0.07284 0.07674 0.13529 0.16000 0.16000 0.16012 0.16021 0.16069 0.17321 0.22448 0.23088 0.23735 0.24621 0.25039 0.25062 0.30349 0.32858 0.33599 0.33617 0.33681 0.34119 0.34815 0.35613 0.37066 0.37842 0.40143 0.43406 0.43897 0.45132 0.45721 0.49539 0.52998 0.59097 RFO step: Lambda=-8.98491635D-06. 1 2 3 0.00144491 0.00000124 0.00000000 0.00000081 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.63767 2.72011 2.63267 2.64269 2.57587 2.59603 2.54299 2.65052 2.66559 2.69541 2.82485 2.61478 2.06192 2.09192 2.09192 2.07864 2.06921 2.06460 1.88192 2.08760 2.31366 1.86734 2.04125 1.80953 2.05433 2.41932 1.91982 2.16256 2.20081 2.13971 2.19731 1.94616 2.06253 2.05559 2.16507 1.95562 1.95561 1.89113 1.88006 1.88970 1.88969 2.15033 2.05074 2.08211 2.17033 2.01963 2.09323 0.00012 -3.14150 -3.14154 0.00002 -0.00020 3.14149 3.14147 -0.00002 -0.00003 -3.14157 3.14148 -0.00007 0.00020 -3.14150 3.14151 -0.00012 -0.00001 3.14157 0.00000 3.14156 3.14155 0.00000 0.00000 -3.14155 0.00000 -3.14158 3.14154 -0.00003 -1.05774 1.05793 -3.14150 2.08397 -2.08354 0.00021 0.00002 -3.14154 3.14156 0.00000 -0.00053 0.00038 -0.00014 0.00025 0.00094 -0.00133 -0.00012 -0.00072 0.00080 -0.00013 -0.00060 0.00004 -0.00004 -0.00008 -0.00008 0.00007 0.00006 0.00011 -0.00009 -0.00022 0.00031 0.00028 0.00017 -0.00008 -0.00012 0.00020 -0.00016 0.00031 -0.00015 -0.00017 0.00011 0.00006 0.00006 0.00001 -0.00007 0.00004 0.00005 0.00008 0.00003 -0.00010 -0.00010 0.00010 -0.00007 -0.00003 0.00001 -0.00020 0.00018 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00063 0.00110 -0.00060 -0.00016 0.00078 -0.00144 0.00070 -0.00027 0.00032 -0.00080 0.00040 0.00006 -0.00005 -0.00010 -0.00010 -0.00005 -0.00002 0.00012 0.00013 -0.00008 -0.00006 0.00049 -0.00009 -0.00044 0.00015 0.00029 -0.00039 0.00070 -0.00030 0.00210 -0.00231 0.00021 -0.00027 0.00055 -0.00028 -0.00025 -0.00025 -0.00020 -0.00007 0.00041 0.00041 -0.00014 -0.00049 0.00062 0.00042 0.00022 -0.00064 0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00021 -0.00024 -0.00002 0.00023 -0.00022 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00160 0.00052 -0.00004 0.00068 0.00139 -0.00229 -0.00042 -0.00172 0.00178 0.00001 -0.00192 0.00015 -0.00009 -0.00016 -0.00015 0.00021 0.00014 0.00024 -0.00021 -0.00080 0.00101 0.00032 0.00021 -0.00026 -0.00040 0.00066 -0.00005 0.00080 -0.00075 -0.00137 0.00117 0.00020 0.00066 -0.00028 -0.00038 0.00050 0.00054 0.00018 0.00065 -0.00100 -0.00100 0.00061 -0.00022 -0.00039 -0.00028 -0.00120 0.00148 -0.00033 -0.00024 -0.00012 -0.00003 0.00057 0.00030 0.00032 0.00005 0.00005 -0.00009 0.00032 0.00018 -0.00056 -0.00029 0.00022 0.00035 0.00002 0.00006 0.00000 0.00009 0.00013 -0.00001 0.00001 -0.00013 0.00000 -0.00005 0.00013 0.00008 -0.00066 0.00094 0.00015 -0.00097 0.00063 -0.00016 -0.00003 -0.00013 0.00011 0.00002 -0.00223 0.00162 -0.00064 0.00052 0.00217 -0.00373 0.00028 -0.00199 0.00210 -0.00079 -0.00152 0.00021 -0.00014 -0.00026 -0.00025 0.00016 0.00013 0.00036 -0.00007 -0.00088 0.00095 0.00081 0.00012 -0.00070 -0.00026 0.00096 -0.00045 0.00150 -0.00105 0.00074 -0.00114 0.00041 0.00040 0.00027 -0.00067 0.00026 0.00029 -0.00002 0.00058 -0.00059 -0.00059 0.00047 -0.00070 0.00023 0.00014 -0.00099 0.00085 -0.00030 -0.00022 -0.00011 -0.00003 0.00052 0.00028 0.00030 0.00005 0.00004 -0.00008 0.00029 0.00017 -0.00052 -0.00027 0.00020 0.00033 0.00001 0.00006 0.00000 0.00009 0.00012 -0.00001 0.00001 -0.00012 0.00000 -0.00005 0.00012 0.00007 -0.00045 0.00070 0.00013 -0.00074 0.00041 -0.00015 -0.00003 -0.00012 0.00011 0.00001 3.63544 2.72173 2.63203 2.64321 2.57804 2.59230 2.54326 2.64854 2.66769 2.69462 2.82333 2.61499 2.06178 2.09167 2.09167 2.07880 2.06933 2.06496 1.88185 2.08672 2.31462 1.86815 2.04138 1.80884 2.05407 2.42028 1.91937 2.16406 2.19975 2.14044 2.19617 1.94657 2.06293 2.05586 2.16440 1.95588 1.95590 1.89111 1.88064 1.88911 1.88910 2.15080 2.05004 2.08235 2.17047 2.01864 2.09408 -0.00018 3.14146 3.14153 -0.00001 0.00032 -3.14142 -3.14142 0.00003 0.00002 3.14153 -3.14142 0.00010 -0.00032 3.14141 -3.14147 0.00021 0.00000 -3.14155 0.00000 -3.14153 -3.14152 -0.00001 0.00001 3.14152 0.00000 3.14156 -3.14152 0.00003 -1.05819 1.05863 -3.14137 2.08324 -2.08313 0.00006 -0.00001 3.14152 -3.14152 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001331 0.000252 0.005054 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.763000e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 4 4 5 5 6 8 8 9 9 9 10 11 7 5 6 8 6 7 10 11 7 10 9 11 12 13 14 15 16 17 1.925 1.4394 1.3932 1.3985 1.3631 1.3738 1.3457 1.4026 1.4106 1.4264 1.4948 1.3837 1.0911 1.107 1.107 1.1 1.095 1.0925 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 5 6 6 10 2 2 7 2 2 3 1 1 3 2 2 11 6 6 6 13 13 14 4 4 5 4 4 8 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 8 8 7 11 7 10 10 3 9 9 3 5 5 11 12 12 13 14 15 14 15 15 5 16 16 8 17 17 107.8261 119.6108 132.5631 106.9907 116.9551 103.6787 117.7044 138.6169 109.9976 123.9056 126.0969 122.5961 125.8968 111.507 118.1744 117.7765 124.0491 112.0489 112.0484 108.3538 107.7193 108.2717 108.2715 123.2047 117.4989 119.2964 124.3507 115.716 119.9333 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 D34 D35 D36 D37 6 6 8 8 5 5 8 8 5 5 6 6 7 7 6 6 11 11 10 10 2 2 10 10 2 2 7 7 2 2 2 3 3 3 2 2 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 6 6 7 7 10 10 11 11 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 7 10 7 10 3 9 3 9 11 12 11 12 2 9 1 5 5 16 8 17 1 3 1 3 4 16 4 16 13 14 15 13 14 15 4 17 4 0.007 180.0051 180.003 0.0011 -0.0117 -180.0057 -180.0069 -0.0009 -0.0015 180.0013 -180.0067 -0.0038 0.0114 180.0052 -180.0045 -0.0068 -0.0005 -180.0015 0.0001 -180.0017 -180.0027 -0.0002 -0.0001 180.0024 -0.0001 180.0009 -180.0029 -0.0019 -60.6041 60.6151 -179.9948 119.4028 -119.3779 0.0122 0.0009 180.0028 -180.0021 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.9989999999999 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-0.09748 0.00002 0.02247 0.12433 0.04931 -0.00010 0.00005 0.00002 -0.01906 0.00004 -0.04669 0.12985 0.00003 0.00005 0.00008 0.02018 0.00007 -0.03059 -0.12915 0.00005 0.00004 -0.14682 -0.41276 0.40691 0.68617 0.15051 -0.49139 0.20869 0.11680 -0.00004 0.42027 0.40915 -0.46360 0.00014 0.39176 -0.46113 0.00061 0.90258 0.09651 -0.00059 0.00013 -1.00138 -1.59671 -0.34455 0.91998 0.45516 0.03202 -0.73092 0.17150 -0.40138 -0.00613 2.40590 0.00014 0.94928 0.41105 -0.00046 1.61858 -0.87399 0.24430 1.27790 -0.00294 -0.30884 -0.00195 1.37213 0.64522 -0.00047 0.21614 -1.27710 -1.46892 -0.49951 -0.97865 0.87112 -1.09091 0.35081 -0.31686 1.03451 0.44969 -0.33101 -0.00014 -1.59477 2.20395 -0.67541 -1.36035 -1.16731 2.53231 1.08443 -1.85016 -0.45864 -0.06689 -0.00236 0.02513 0.01069 -0.00273 0.00352 0.05748 -0.01102 -0.12073 -0.00857 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.21214 0.80926 1.21594 1.10572 1.36402 0.38236 0.27866 0.52798 0.01696 0.02740 0.01620 1.15926 0.83095 0.83733 0.72256 1.00074 0.98835 1.08826 0.11711 0.10994 0.40844 1.15984 0.83021 0.89202 0.77160 1.13861 0.90332 0.86147 0.28480 -0.10390 0.28648 1.15977 0.83034 0.89151 0.73769 1.09774 0.98916 0.83600 0.13401 0.03040 0.29385 1.17430 0.81409 0.75973 0.28534 0.93979 0.78410 0.87977 -0.21184 -0.16508 0.21479 1.17437 0.81429 0.77525 0.24999 0.76964 0.92396 0.85657 0.08131 -0.08758 0.20647 1.17423 0.81414 0.73271 0.74688 0.88605 0.83488 0.89473 0.10078 -0.04936 0.28435 1.17435 0.81430 0.76796 0.40478 0.82648 0.96233 0.81781 0.00645 0.13426 0.23661 1.17412 0.81437 0.72281 0.71161 0.95536 0.87263 0.93536 0.25627 0.14200 0.19200 1.17439 0.81408 0.76737 0.52516 0.87573 0.97466 0.74576 0.15328 0.17547 0.19511 1.17438 0.81429 0.76372 0.47629 0.96509 0.85164 0.78447 0.16619 0.06110 0.22743 0.51080 0.23650 0.50755 0.25356 0.50754 0.25355 0.50060 0.22122 0.51051 0.23528 0.51116 0.24112 -1.4987 3.6849 0.0006 3.9780 -83.2655 -62.6730 -74.6959 -4.0728 0.0015 0.0017 -9.7207 10.8718 -1.1511 -4.0728 0.0015 0.0017 -73.6606 66.9534 0.0127 -11.4142 40.6476 0.0078 -20.3155 19.9723 0.0023 0.0006 -1564.7969 -1172.1488 -90.5708 60.1783 0.0667 136.5893 -0.0461 0.0706 -0.0574 -437.8169 -280.3276 -229.2394 -0.0138 0.0211 52.1816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.9989999999999 AuxInfo=1/0/N:9,11,8,10,6,5,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;;;s2;s2s3;s1s3s5;s2;s6;s4s5;s4s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.128167 0.000000 2.905502 2.257815 0.000000 5.002478 2.836380 4.669620 0.000000 2.979821 1.439420 2.301686 2.438777 0.000000 4.055703 1.393151 1.363092 4.205965 2.289231 0.000000 1.924973 2.240962 1.373761 3.823135 1.410567 2.199915 0.000000 5.386374 1.398450 3.634495 2.464145 2.452920 2.555805 3.572180 0.000000 5.429707 2.549283 2.548240 5.331797 3.732777 1.494849 3.654588 3.179916 0.000000 3.661691 2.452638 3.720187 1.345690 1.426351 3.619310 2.653932 2.793922 4.974247 0.000000 5.694159 2.386944 4.588518 1.402595 2.763173 3.742780 4.134686 1.383683 4.547147 2.342925 0.000000 6.263635 2.137380 4.133942 3.466114 3.430611 2.849915 4.375449 1.091119 2.922316 3.884951 2.189923 0.000000 6.067083 2.906539 3.276959 5.489846 4.175357 2.168509 4.269262 3.227940 1.106998 5.293953 4.573330 2.774598 0.000000 6.067043 2.906599 3.276822 5.490025 4.175438 2.168502 4.269245 3.228057 1.106998 5.294094 4.573502 2.774702 1.787966 0.000000 5.511563 3.420077 2.644903 6.254076 4.388322 2.116606 3.961832 4.233466 1.099968 5.735916 5.578950 4.022228 1.788548 1.788545 0.000000 3.410544 3.448759 4.292601 2.090593 2.182186 4.471266 3.020594 3.888852 5.899619 1.094977 3.334737 4.979908 6.264598 6.264734 6.567003 0.000000 6.772244 3.384390 5.626016 2.119140 3.855015 4.678879 5.225899 2.148696 5.281443 3.309460 1.092538 2.540132 5.183609 5.183810 6.357722 4.200273 0.000000 1.3204468 0.5525518 0.3905137 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= 122 122 122 122 122 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 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= 2916 LenP2D= 10747. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.34D-03 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -447.244645182352 -447.250925919919 -0.006280737567 -447.341854320552 -0.090928400633 -447.356842144395 -0.014987823843 -447.371099337081 -0.014257192686 -447.371778655040 -0.000679317960 -447.371816841609 -0.000038186569 -447.371824724402 -0.000007882793 -447.371825125433 -0.000000401031 -447.371825339804 -0.000000214371 -447.371825354849 -0.000000015045 -447.371825356141 -0.000000001292 -447.371825356216 -0.000000000075 -447.371825356217 -0.000000000001 -447.371825356217 0.000000000000 -447.371825356 15 4.367171562383e+02 -2.123900816064e+03 6.954405671976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30123303. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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. -5.89632062e-01 1.44976101e+00 2.53877559e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.013969452 -0.040203274 -0.000004164 0.007574128 0.007081380 0.000026150 -0.006385633 0.018315189 0.000038887 -0.021367029 0.002572532 0.000015785 -0.006532525 -0.008104259 0.000018213 -0.009343307 -0.018943506 -0.000041436 -0.003010701 0.027390248 -0.000014908 0.010926228 0.005242184 -0.000004663 0.009161064 0.011327573 -0.000001881 0.022847301 -0.002144436 -0.000068978 -0.009923519 -0.008815706 0.000010124 0.000092524 0.000816957 0.000000372 -0.003055022 0.002398053 -0.002416533 -0.003052828 0.002394970 0.002417529 -0.003708032 -0.004223217 0.000001136 -0.001631979 0.002629788 0.000026587 0.003439880 0.002265522 -0.000002219 0.040203274 0.010131180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -447.378982488818 -447.379097118115 -0.000114629297 -447.379079633647 0.000017484468 -447.379102235413 -0.000022601766 -447.379102738847 -0.000000503434 -447.379102840295 -0.000000101449 -447.379102865718 -0.000000025423 -447.379102866949 -0.000000001232 -447.379102867088 -0.000000000139 -447.379102867104 -0.000000000016 -447.379102867109 -0.000000000005 -447.379102867 11 4.365346232861e+02 -2.119857430256e+03 6.934730910591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30123189. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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. (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 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 -14.103513 -14.021007 -14.020465 -9.990061 -9.985637 -9.978276 -9.975008 -9.968681 -9.958892 -9.924317 -0.982714 -0.890184 -0.847954 -0.771003 -0.741556 -0.715983 -0.659222 -0.631863 -0.579362 -0.567966 -0.501298 -0.483820 -0.450069 -0.448267 -0.444437 -0.412591 -0.391179 -0.386057 -0.371306 -0.364980 -0.349020 -0.325116 -0.269752 -0.263670 -0.263277 -0.249020 -0.224531 -0.200702 -0.099507 -0.063145 -0.047520 -0.003196 0.047384 0.049655 0.053425 0.055962 0.069750 0.080175 0.094252 0.113996 0.118511 0.137903 0.148841 0.155127 0.157691 0.168617 0.186999 0.221981 0.228906 0.229541 0.249594 0.252383 0.276265 0.283719 0.302110 0.302537 0.309825 0.315993 0.332157 0.348165 0.365699 0.366604 0.375711 0.386996 0.399585 0.411163 0.415045 0.423030 0.433292 0.441049 0.467741 0.476544 0.489372 0.504203 0.536853 0.576796 0.595386 0.602541 0.624095 0.644554 0.671321 0.692638 0.734976 0.768783 0.792970 0.824753 0.846460 0.907238 0.921771 0.957089 0.998469 1.012282 1.039375 1.040382 1.077158 1.108948 1.190157 1.260787 1.287890 1.330656 1.433565 1.518583 8.226117 22.315908 22.353200 22.423789 22.579255 22.606518 22.619206 22.649287 31.414924 31.502654 31.536459 22.043914 22.047060 22.046288 15.956618 15.956072 15.956066 15.954124 15.954586 15.956070 15.955779 1.802994 1.835633 2.060875 1.024749 1.511355 1.568288 1.648135 1.765640 1.729981 1.441368 1.529544 1.621150 1.335564 1.124838 1.312587 1.302299 1.021014 1.283195 1.271755 1.405754 1.193391 1.332989 0.911403 0.759580 1.415420 1.936846 1.912711 1.381676 1.659668 1.738457 1.559250 1.894520 0.713560 0.386089 0.341548 1.856950 0.921454 1.641350 1.263959 1.353594 1.626353 1.201852 1.628600 1.401141 1.114671 1.293846 1.423327 1.360597 1.121934 1.958207 1.689257 1.295457 1.505661 1.473180 1.343787 1.329316 1.966439 1.461779 2.020194 2.015367 1.922841 1.443070 2.450060 2.105037 2.197334 1.384458 2.304445 1.421403 1.626077 1.760243 1.069471 2.488898 1.744176 3.247401 3.132110 2.070428 2.661805 2.076632 2.349589 1.958409 2.191787 2.019723 2.179103 2.524234 2.687269 2.637580 2.757614 2.584659 2.664202 2.929214 2.841847 2.788966 2.973592 2.528681 2.709809 2.719502 2.874295 2.635444 3.857518 2.782467 4.036948 3.992162 3.532136 57.398664 57.407969 57.405661 57.395417 57.385814 57.395042 57.386128 80.074049 80.067256 80.067276 4.365346232861D+02 PT388.500S 2018-04-17T18:28:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N N N C C C C C C C H H H H H H 0.043373 -0.262921 -0.024459 -0.000471 0.525016 0.235728 -0.419396 -0.145332 -0.776545 -0.401005 -0.284595 0.252703 0.238888 0.238907 0.278179 0.254208 0.247721 0.00000 -9.97828 -9.97501 -9.96868 -9.95889 -9.92432 -0.98271 -0.89018 -0.84795 -0.77100 -0.74156 -0.71598 -0.65922 -0.63186 -0.57936 -0.56797 -0.50130 -0.48382 -0.45007 -0.44827 -0.44444 -0.41259 -0.39118 -0.38606 -0.37131 -0.36498 -0.34902 -0.32512 -0.26975 -0.26367 -0.26328 -0.24902 -0.22453 -0.20070 -0.09951 -0.06314 -0.04752 -0.00320 0.04738 0.04965 0.05343 0.05596 0.06975 0.08018 0.09425 0.11400 0.11851 0.13790 0.14884 0.15513 0.15769 0.16862 0.18700 0.22198 0.22891 0.22954 0.24959 0.25238 0.27626 0.28372 0.30211 0.30254 0.30982 0.31599 0.33216 0.34817 0.36570 0.36660 0.37571 0.38700 0.39958 0.41116 0.41505 0.42303 0.43329 0.44105 0.46774 0.47654 0.48937 0.50420 0.53685 0.57680 0.59539 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-0.44937 1.03374 0.04264 -0.48972 0.00034 2.05047 -1.67366 -0.59007 -1.61792 -1.21348 2.36825 1.35903 -1.87438 -0.50053 -0.06465 -0.00288 0.02583 0.01582 -0.00240 -0.00518 0.05177 -0.01755 -0.13218 -0.00749 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.21476 0.79980 1.26971 1.02697 1.36477 0.44260 0.25360 0.54447 0.01826 0.02535 0.01723 1.15924 0.83095 0.83922 0.70997 1.00870 0.99324 1.08476 0.10612 0.10898 0.40455 1.15981 0.83026 0.88898 0.77652 1.14057 0.90357 0.86374 0.28239 -0.10939 0.28637 1.15984 0.83027 0.89573 0.75871 1.07749 0.98646 0.83409 0.13871 0.03630 0.29600 1.17432 0.81409 0.76290 0.27622 0.93991 0.78102 0.87870 -0.22218 -0.14792 0.22079 1.17435 0.81431 0.77288 0.25692 0.77644 0.91881 0.86081 0.08435 -0.08133 0.20404 1.17430 0.81417 0.72841 0.76508 0.86521 0.81545 0.88619 0.12118 -0.04106 0.27127 1.17435 0.81432 0.76726 0.40948 0.82537 0.96050 0.81920 0.01004 0.13320 0.23956 1.17415 0.81438 0.72306 0.71559 0.95723 0.86132 0.93135 0.25340 0.14111 0.19281 1.17440 0.81408 0.76752 0.52582 0.87027 0.97679 0.74225 0.14577 0.17732 0.19920 1.17439 0.81428 0.76468 0.47893 0.96270 0.85452 0.77870 0.16606 0.05447 0.22892 0.51036 0.23702 0.50536 0.25775 0.50536 0.25775 0.50385 0.21819 0.51161 0.23059 0.51302 0.24103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N N N C C C C C C C H H H H H H 0.022478 -0.245725 -0.022824 -0.013604 0.522137 0.218401 -0.400203 -0.153291 -0.764394 -0.393432 -0.277652 0.252621 0.236890 0.236894 0.277956 0.257797 0.245951 0.00000 -6.34086020e-01 1.50674294e+00 1.28225630e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6117 3.8298 0.0003 4.1551 -83.9322 -62.8951 -74.9489 -4.0357 -0.0007 0.0014 -10.0068 11.0303 -1.0235 -4.0357 -0.0007 0.0014 -74.5168 71.5652 0.0107 -11.6268 44.1139 0.0059 -20.0076 22.4229 0.0029 -0.0010 -1538.9644 -1239.7179 -91.2710 74.8016 0.0384 137.2240 -0.0546 0.0565 -0.0716 -449.3183 -274.2543 -244.0299 -0.0182 0.0122 55.1447 0 -447.3791029 5.011E-9 4.936E-4 -7.4397864,8.2007485,-0.7609621,-3.0004565,-0.000499,0.0010121 C01 [X(C7H6Br1N3)] -0.634086 1.5067429 0.0001282 @ -0.000193580 0.000501214 0.000000451 0.000445656 0.000526676 -0.000015159 -0.000063424 -0.001912421 -0.000021938 0.000036089 0.000674276 0.000000252 -0.000806963 -0.000586136 0.000007621 -0.000770531 0.001327467 0.000021799 0.001638630 0.000651372 0.000007377 -0.000178397 -0.000132520 -0.000006387 -0.000274472 -0.000680179 0.000003033 -0.000092848 0.000314432 0.000001609 0.000140931 -0.000513579 -0.000001245 -0.000034845 -0.000043528 0.000000903 0.000136745 -0.000020320 0.000026754 0.000136818 -0.000017522 -0.000026554 0.000060842 0.000096916 0.000000284 -0.000014212 -0.000056287 -0.000000891 -0.000166438 -0.000129861 0.000002091 205.9989999999999 AuxInfo=1/0/N:9,11,8,10,6,5,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;;;s2;s2s3;s1s3s5;s2;s6;s4s5;s4s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000296224 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.9989999999999 0 1 AuxInfo=1/0/N:9,11,8,10,6,5,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;;;s2;s2s3;s1s3s5;s2;s6;s4s5;s4s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26126.inp" -scrdir="/scratch/" chk=000296224-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 000296224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 2 2 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| 0.001863 0.000487 0.007271 0.002717 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.045229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.4706135253 123 283 123 38 38 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 0 205.9989999999999 AuxInfo=1/0/N:9,11,8,10,6,5,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;;;s2;s2s3;s1s3s5;s2;s6;s4s5;s4s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.128167 0.000000 2.905502 2.257814 0.000000 5.002477 2.836380 4.669619 0.000000 2.979821 1.439420 2.301686 2.438777 0.000000 4.055703 1.393152 1.363092 4.205966 2.289231 0.000000 1.924972 2.240962 1.373760 3.823135 1.410567 2.199915 0.000000 5.386374 1.398450 3.634495 2.464145 2.452921 2.555805 3.572181 0.000000 5.429707 2.549283 2.548240 5.331797 3.732777 1.494848 3.654588 3.179916 0.000000 3.661691 2.452639 3.720187 1.345690 1.426351 3.619311 2.653933 2.793923 4.974247 0.000000 5.694159 2.386944 4.588517 1.402595 2.763173 3.742780 4.134686 1.383683 4.547147 2.342924 0.000000 6.263635 2.137380 4.133942 3.466114 3.430612 2.849915 4.375450 1.091119 2.922317 3.884951 2.189923 0.000000 6.067082 2.906539 3.276959 5.489846 4.175358 2.168509 4.269262 3.227940 1.106998 5.293954 4.573330 2.774598 0.000000 6.067043 2.906599 3.276823 5.490025 4.175438 2.168502 4.269245 3.228057 1.106998 5.294094 4.573502 2.774701 1.787967 0.000000 5.511562 3.420077 2.644903 6.254076 4.388322 2.116605 3.961832 4.233466 1.099968 5.735916 5.578950 4.022228 1.788549 1.788546 0.000000 3.410545 3.448759 4.292601 2.090593 2.182185 4.471266 3.020594 3.888852 5.899618 1.094976 3.334737 4.979908 6.264598 6.264734 6.567002 0.000000 6.772244 3.384391 5.626016 2.119140 3.855015 4.678880 5.225900 2.148697 5.281443 3.309460 1.092539 2.540132 5.183610 5.183810 6.357722 4.200273 0.000000 C7H6BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.9989999999999 AuxInfo=1/0/N:9,11,8,10,6,5,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;;;s2;s2s3;s1s3s5;s2;s6;s4s5;s4s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.3204468 0.5525518 0.3905138 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= 2916 LenP2D= 10747. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.34D-03 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -447.258116459982 -447.263887166173 -0.005770706191 -447.350151426076 -0.086264259903 -447.365293973516 -0.015142547440 -447.377987251909 -0.012693278393 -447.378981913583 -0.000994661674 -447.379069036287 -0.000087122704 -447.379090122636 -0.000021086348 -447.379090951681 -0.000000829046 -447.379091110617 -0.000000158935 -447.379091126497 -0.000000015880 -447.379091128352 -0.000000001855 -447.379091128392 -0.000000000040 -447.379091128401 -0.000000000009 -447.379091128 14 4.365346997347e+02 -2.119857642640e+03 6.934732382511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30123389. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 939523799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30114786. 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= 5.98D-15 1.85D-09 XBig12= 3.95D+02 1.38D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.98D-15 1.85D-09 XBig12= 1.40D+02 2.01D+00. 51 vectors produced by pass 2 Test12= 5.98D-15 1.85D-09 XBig12= 1.45D+00 2.71D-01. 51 vectors produced by pass 3 Test12= 5.98D-15 1.85D-09 XBig12= 1.80D-03 5.73D-03. 43 vectors produced by pass 4 Test12= 5.98D-15 1.85D-09 XBig12= 3.42D-07 8.33D-05. 12 vectors produced by pass 5 Test12= 5.98D-15 1.85D-09 XBig12= 3.65D-11 6.25D-07. 2 vectors produced by pass 6 Test12= 5.98D-15 1.85D-09 XBig12= 2.18D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.937 3.504 127.846 -0.012 0.004 45.580 312.425 31.104 290.881 -0.028 0.008 68.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT523.799S 2018-04-17T18:30:40.000+02:00 -14.10352 -14.02101 -14.02045 -9.99005 -9.98563 -9.97827 -9.97501 -9.96868 -9.95889 -9.92432 -0.98271 -0.89018 -0.84795 -0.77100 -0.74155 -0.71598 -0.65922 -0.63186 -0.57936 -0.56797 -0.50130 -0.48382 -0.45007 -0.44826 -0.44444 -0.41259 -0.39118 -0.38605 -0.37130 -0.36498 -0.34902 -0.32512 -0.26975 -0.26368 -0.26327 -0.24901 -0.22453 -0.20070 -0.09951 -0.06314 -0.04751 -0.00319 0.04741 0.04968 0.05345 0.05597 0.06976 0.08018 0.09426 0.11400 0.11852 0.13791 0.14884 0.15513 0.15771 0.16861 0.18701 0.22198 0.22897 0.22955 0.24959 0.25240 0.27627 0.28372 0.30214 0.30254 0.30985 0.31600 0.33215 0.34819 0.36568 0.36664 0.37573 0.38704 0.39957 0.41117 0.41505 0.42305 0.43327 0.44105 0.46779 0.47655 0.48938 0.50422 0.53685 0.57678 0.59538 0.60254 0.62403 0.64453 0.67135 0.69260 0.73499 0.76884 0.79298 0.82477 0.84646 0.90731 0.92178 0.95713 0.99843 1.01231 1.03937 1.04040 1.07716 1.10894 1.19018 1.26080 1.28792 1.33064 1.43357 1.51853 8.22614 22.31591 22.35320 22.42380 22.57926 22.60652 22.61921 22.64929 31.41492 31.50265 31.53647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N N N C C C C C C C H H H H H H 0.022504 -0.245848 -0.022820 -0.013624 0.522168 0.218535 -0.400265 -0.153190 -0.764363 -0.393533 -0.277588 0.252597 0.236870 0.236874 0.277950 0.257818 0.245912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br N N N C C C C C C C 0.022504 -0.245848 -0.022820 -0.013624 0.522168 0.218535 -0.400265 0.099407 -0.012668 -0.135715 -0.031676 0.00000 -1.51630025e+00 6.10722924e-01 1.28335336e-04 1.55937372e+02 3.50361713e+00 1.27845611e+02 -1.18359464e-02 3.83425030e-03 4.55801023e+01 -9.1829 -0.0005 -0.0005 0.0002 2.5238 7.2522 110.5117 119.6330 139.3782 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 110.4787 119.6292 139.3766 145.1954 219.3532 223.5521 310.8908 322.7472 412.6602 517.2732 534.9457 591.7761 602.2935 656.7797 728.2346 733.5695 755.9465 788.7361 912.8964 923.7978 930.1400 971.0935 996.8763 1044.8236 1081.9772 1177.5246 1218.0799 1263.0130 1290.8732 1326.5951 1346.3223 1398.2649 1414.9356 1443.3568 1463.0606 1466.1132 1479.9129 1505.5509 1586.4557 2975.8458 3047.2819 3126.0517 3148.1796 3171.7420 3201.1101 1.4352 2.1877 9.7940 3.6046 6.4349 3.2431 8.8292 5.5875 2.7164 4.9770 6.3551 5.0313 6.9299 7.4171 5.5453 5.5799 6.0662 1.3957 1.2906 1.4471 5.2341 2.6962 2.6625 1.4414 3.9401 1.6387 10.5319 2.4287 4.6553 1.6776 2.6489 1.2308 2.2288 5.3754 1.8775 1.0434 2.2421 5.4724 6.3518 1.0399 1.0982 1.0955 1.0918 1.0885 1.0996 0.0103 0.0184 0.1121 0.0448 0.1824 0.0955 0.5028 0.3429 0.2725 0.7846 1.0715 1.0381 1.4811 1.8851 1.7327 1.7691 2.0425 0.5116 0.6337 0.7276 2.6680 1.4981 1.5589 0.9271 2.7177 1.3387 9.2068 2.2827 4.5705 1.7395 2.8289 1.4178 2.6290 6.5979 2.3678 1.3214 2.8932 7.3084 9.4190 5.4259 6.0082 6.3074 6.3754 6.4518 6.6389 1.6553 0.8053 0.3055 0.0003 6.8013 2.0028 1.9590 1.8835 8.4172 2.5577 1.0738 9.1662 3.1612 0.6785 1.1394 3.0162 5.8804 49.0152 5.6229 0.5476 41.1708 18.1072 22.4984 3.1439 6.2227 6.1529 54.5984 58.6216 14.5885 21.5060 52.4022 7.8788 4.2753 3.4469 16.1608 19.6939 19.5530 12.4460 42.8850 25.0839 17.4971 2.3221 3.6129 6.4700 8.9018 35 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 0.15 -0.40 -0.26 0.30 0.40 0.26 0.30 0.00 0.00 -0.51 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 0.16 0.31 0.30 -0.17 -0.31 -0.30 -0.17 0.00 0.00 0.56 0.00 0.00 -0.24 0.00 0.00 0.28 0.13 0.16 0.00 -0.01 -0.10 0.00 0.04 -0.21 0.00 -0.34 -0.02 0.00 -0.06 -0.19 0.00 0.05 -0.13 0.00 0.00 -0.22 0.00 -0.08 0.06 0.00 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