Gaussian 09 GINC-KIMIK2032 CBGUSER 000193338 EM64L-G09RevD.01 22-Oct-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 234.00579999999985 0 1 AuxInfo=1/0/N:12,13,9,11,5,7,8,6,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23BrOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s5;s5;s6;s9;s4;s4;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12931.inp" -scrdir="/scratch/" chk=000193338.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 000193338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 11 11 12 12 13 8 10 23 10 6 18 19 6 7 14 15 10 16 8 9 11 12 17 13 20 13 21 22 1.9157 1.3702 0.9951 1.2076 1.4793 1.0154 1.0169 1.5455 1.5006 1.1134 1.1114 1.5309 1.1288 1.4021 1.4061 1.3974 1.3957 1.0921 1.3974 1.0915 1.3992 1.0902 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 18 6 6 6 7 7 14 4 4 4 5 5 10 5 5 8 1 1 7 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 18 19 19 7 14 15 14 15 15 5 10 16 10 16 16 8 9 9 7 11 11 12 17 17 3 6 6 13 20 20 13 21 21 12 22 22 112.9961 111.0944 111.9383 108.3698 111.5339 109.8117 109.7707 110.4038 110.609 104.4828 114.7016 105.7049 108.5093 108.6445 110.1803 108.8911 122.4308 119.3724 118.1964 120.6363 117.7528 121.6102 120.6804 119.5075 119.8114 120.6361 109.584 129.7625 119.3405 120.6811 119.9783 120.2035 119.8381 119.9584 119.9664 119.8584 120.1751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 18 18 18 19 19 19 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 4 4 5 5 16 16 5 5 9 9 5 5 8 8 1 1 7 7 7 7 17 17 8 8 20 20 9 9 21 21 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 5 10 16 5 10 16 4 10 16 4 10 16 4 10 16 8 9 8 9 8 9 2 3 2 3 2 3 1 11 1 11 12 17 12 17 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 2.8762 -178.501 73.5365 -166.8018 -50.1348 -47.7641 71.8977 -171.4353 -169.6642 72.3245 -46.8886 67.6162 -50.3952 -169.6083 -46.7121 -164.7234 76.0634 82.1247 -97.6542 -155.4953 24.7258 -40.3475 139.8736 110.2163 -71.3252 -126.2098 52.2486 -6.1919 172.2665 -0.6566 179.6567 179.1247 -0.5619 -179.7064 0.598 0.5054 -179.1903 -179.467 0.4245 0.2283 -179.8801 -0.1219 179.955 179.5728 -0.3502 0.1718 -179.9694 -179.7205 0.1383 -0.2239 179.9177 179.6991 -0.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4521 LenP2D= 15819. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 7.88D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00388 0.00456 0.00789 0.01036 0.01513 0.02046 0.02087 0.02088 0.02111 0.02115 0.02122 0.02124 0.02127 0.02317 0.03935 0.04192 0.04558 0.04921 0.05359 0.06677 0.09222 0.13196 0.14925 0.15943 0.15996 0.16000 0.16005 0.16012 0.16233 0.16896 0.17221 0.17845 0.21536 0.21982 0.22232 0.22688 0.24661 0.24999 0.25867 0.26764 0.27342 0.29046 0.31431 0.32155 0.32295 0.32505 0.32874 0.34593 0.34666 0.34836 0.34922 0.41552 0.42703 0.44387 0.44970 0.45316 0.45865 0.46075 0.47259 0.48620 0.49708 0.90011 RFO step: Lambda=-3.17821704D-07. 1 2 3 0.00164514 0.00000164 0.00000000 0.00000302 0.00000271 0.00000271 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.73953 2.63123 1.88388 2.36791 2.77201 1.92749 1.93157 2.96873 2.86652 2.08972 2.08796 2.89347 2.08213 2.68053 2.68979 2.66360 2.66550 2.07181 2.67073 2.06686 2.67012 2.06954 2.06939 1.91146 2.02731 2.01742 2.00877 1.98471 1.87386 1.86106 1.91860 1.93467 1.88715 1.99233 1.85844 1.89281 1.91412 1.91206 1.89111 2.15743 2.09304 2.03240 2.09692 2.04205 2.14420 2.12700 2.06130 2.09488 2.13909 1.96328 2.18073 2.07915 2.09936 2.10468 2.09334 2.09216 2.09768 2.09027 2.08605 2.10686 0.01740 -3.11079 1.43927 -2.72933 -0.69753 -0.99342 1.12117 -3.13022 -3.09385 1.10590 -0.96761 1.06299 -1.02045 -3.09395 -0.95628 -3.03971 1.16996 1.44758 -1.66623 -2.73427 0.43510 -0.64889 2.52047 1.94383 -1.18399 -2.17551 0.97986 -0.08911 3.06625 0.02929 -3.11980 -3.13919 -0.00510 3.11768 -0.02346 0.00192 -3.13921 3.13946 -0.00119 0.00514 -3.13551 0.00111 3.13866 -3.14095 -0.00340 -0.00184 -3.14074 3.13881 -0.00010 -0.00117 3.13770 -3.13871 0.00016 0.00001 0.00032 0.00003 0.00001 -0.00006 0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00010 -0.00004 0.00002 0.00000 0.00003 0.00005 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00004 -0.00003 -0.00007 0.00006 0.00000 -0.00004 0.00005 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00035 0.00000 0.00006 -0.00028 0.00011 0.00011 0.00018 0.00008 0.00001 -0.00001 0.00039 -0.00021 0.00010 0.00002 0.00010 0.00012 0.00005 0.00004 0.00007 0.00017 0.00004 0.00004 0.00007 0.00027 0.00052 0.00056 0.00014 -0.00004 -0.00014 -0.00018 0.00010 0.00011 -0.00005 0.00035 0.00011 -0.00030 0.00003 -0.00014 -0.00008 0.00005 0.00003 -0.00002 0.00008 -0.00006 0.00006 -0.00010 0.00004 0.00022 -0.00010 -0.00010 0.00005 -0.00006 0.00001 -0.00008 0.00004 0.00004 0.00001 -0.00005 0.00004 0.00007 -0.00047 0.00171 0.00155 0.00163 -0.00037 -0.00053 -0.00045 -0.00030 -0.00050 -0.00017 -0.00014 -0.00035 -0.00002 -0.00018 -0.00039 -0.00006 -0.00046 -0.00035 -0.00054 -0.00043 -0.00045 -0.00034 0.00002 -0.00053 0.00000 -0.00055 -0.00022 -0.00077 0.00027 0.00005 0.00017 -0.00005 -0.00016 -0.00023 -0.00006 -0.00013 -0.00008 -0.00007 0.00013 0.00014 0.00008 0.00009 0.00015 0.00016 -0.00010 0.00001 -0.00011 -0.00001 0.00000 -0.00011 -0.00001 -0.00012 -0.00001 0.00048 0.00004 -0.00010 -0.00024 -0.00012 -0.00016 -0.00002 0.00009 -0.00002 -0.00003 0.00020 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00006 -0.00003 0.00000 -0.00025 0.00020 0.00021 0.00012 0.00003 -0.00005 0.00001 0.00009 -0.00023 0.00015 -0.00006 0.00015 -0.00022 0.00005 0.00035 -0.00031 -0.00021 0.00020 0.00001 -0.00008 0.00016 -0.00007 0.00006 -0.00007 0.00001 -0.00013 -0.00029 0.00041 0.00006 -0.00006 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00035 0.00054 0.00290 0.00303 0.00264 0.00214 0.00227 0.00188 0.00134 0.00115 0.00128 0.00123 0.00104 0.00117 0.00107 0.00089 0.00101 -0.00149 -0.00130 -0.00146 -0.00128 -0.00136 -0.00117 -0.00177 -0.00084 -0.00171 -0.00079 -0.00144 -0.00052 -0.00014 0.00032 -0.00031 0.00014 -0.00006 -0.00011 0.00012 0.00007 0.00015 0.00017 -0.00029 -0.00027 -0.00022 -0.00016 -0.00017 -0.00011 0.00018 0.00002 0.00016 0.00001 0.00007 0.00022 0.00000 0.00016 0.00000 0.00083 0.00004 -0.00003 -0.00053 -0.00002 -0.00004 0.00016 0.00017 -0.00001 -0.00003 0.00059 -0.00019 0.00011 -0.00002 0.00011 0.00014 0.00003 0.00005 0.00005 0.00011 0.00001 0.00005 -0.00018 0.00049 0.00075 0.00070 0.00018 -0.00009 -0.00013 -0.00008 -0.00013 0.00027 -0.00011 0.00050 -0.00011 -0.00024 0.00038 -0.00045 -0.00029 0.00025 0.00003 -0.00010 0.00024 -0.00014 0.00011 -0.00016 0.00005 0.00009 -0.00040 0.00031 0.00011 -0.00012 0.00001 -0.00013 0.00008 0.00005 0.00002 -0.00007 0.00006 -0.00029 0.00007 0.00461 0.00458 0.00427 0.00177 0.00174 0.00143 0.00104 0.00064 0.00110 0.00109 0.00070 0.00116 0.00089 0.00050 0.00096 -0.00195 -0.00165 -0.00200 -0.00171 -0.00181 -0.00151 -0.00174 -0.00137 -0.00171 -0.00134 -0.00166 -0.00129 0.00014 0.00037 -0.00015 0.00009 -0.00022 -0.00034 0.00006 -0.00006 0.00007 0.00009 -0.00016 -0.00013 -0.00014 -0.00007 -0.00002 0.00005 0.00008 0.00003 0.00005 0.00000 0.00006 0.00011 0.00000 0.00005 3.73953 2.63206 1.88392 2.36788 2.77149 1.92747 1.93152 2.96889 2.86669 2.08970 2.08793 2.89407 2.08194 2.68064 2.68977 2.66371 2.66564 2.07183 2.67077 2.06691 2.67023 2.06955 2.06943 1.91128 2.02781 2.01817 2.00947 1.98489 1.87377 1.86093 1.91852 1.93454 1.88741 1.99221 1.85894 1.89271 1.91388 1.91244 1.89066 2.15714 2.09329 2.03244 2.09682 2.04229 2.14406 2.12712 2.06114 2.09493 2.13918 1.96288 2.18104 2.07926 2.09924 2.10469 2.09320 2.09225 2.09773 2.09029 2.08598 2.10692 0.01711 -3.11072 1.44388 -2.72475 -0.69326 -0.99165 1.12291 -3.12879 -3.09282 1.10655 -0.96650 1.06408 -1.01975 -3.09280 -0.95539 -3.03921 1.17092 1.44564 -1.66789 -2.73627 0.43340 -0.65070 2.51896 1.94209 -1.18536 -2.17722 0.97852 -0.09077 3.06497 0.02942 -3.11943 -3.13934 -0.00501 3.11746 -0.02379 0.00198 -3.13927 3.13953 -0.00110 0.00498 -3.13564 0.00097 3.13859 -3.14097 -0.00335 -0.00176 -3.14071 3.13886 -0.00009 -0.00111 3.13781 -3.13871 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000038 0.006385 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.344801e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 11 11 12 12 13 8 10 23 10 6 18 19 6 7 14 15 10 16 8 9 11 12 17 13 20 13 21 22 1.9789 1.3924 0.9969 1.253 1.4669 1.02 1.0221 1.571 1.5169 1.1058 1.1049 1.5312 1.1018 1.4185 1.4234 1.4095 1.4105 1.0964 1.4133 1.0937 1.413 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-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 10 6 6 18 6 6 6 7 7 14 4 4 4 5 5 10 5 5 8 1 1 7 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 18 19 19 7 14 15 14 15 15 5 10 16 10 16 16 8 9 9 7 11 11 12 17 17 3 6 6 13 20 20 13 21 21 12 22 22 109.5184 116.1566 115.5896 115.0942 113.7154 107.3645 106.6309 109.9276 110.8486 108.1254 114.1519 106.4807 108.4503 109.6712 109.5529 108.3526 123.6118 119.9224 116.4481 120.1448 117.0006 122.8534 121.8684 118.1036 120.028 122.5606 112.4877 124.9468 119.1263 120.2846 120.589 119.9394 119.8722 120.188 119.7638 119.522 120.7141 -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 = 0.0001|-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 = 0.0001|-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 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 23 23 18 18 18 19 19 19 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 4 4 5 5 16 16 5 5 9 9 5 5 8 8 1 1 7 7 7 7 17 17 8 8 20 20 9 9 21 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 5 10 16 5 10 16 4 10 16 4 10 16 4 10 16 8 9 8 9 8 9 2 3 2 3 2 3 1 11 1 11 12 17 12 17 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 0.9971 -178.2354 82.4642 -156.3791 -39.9654 -56.9187 64.238 -179.3482 -177.2647 63.3635 -55.4398 60.9046 -58.4672 -177.2705 -54.7909 -174.1627 67.034 82.9404 -95.4682 -156.662 24.9295 -37.1789 144.4125 111.3732 -67.8376 -124.6475 56.1417 -5.1059 175.6833 1.678 -178.7515 -179.8625 -0.292 178.6297 -1.344 0.11 -179.8637 179.8778 -0.0683 0.2947 -179.6514 0.0634 179.832 -179.9634 -0.1947 -0.1054 -179.9513 179.8404 -0.0054 -0.067 179.7771 -179.8349 -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 0 234.00579999999985 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3.425598 3.441533 6.211686 2.172970 2.185463 1.095072 5.935991 5.984175 6.117304 4.349907 8.162579 8.119530 2.509494 2.522973 0.000000 6.055321 0.996907 2.402726 4.095241 4.328278 3.298929 4.390676 5.110900 4.341950 1.964714 5.714793 5.022811 5.671379 4.584004 5.272533 3.413475 4.215018 4.913625 4.461883 6.502828 5.395084 6.440281 0.000000 0.7131155 0.4505715 0.3163189 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4520 LenP2D= 15759. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 8.49D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -566.548967364492 -566.558794361028 -0.009826996537 -566.746953428356 -0.188159067327 -566.730657347720 0.016296080636 -566.813460384994 -0.082803037275 -566.819892124514 -0.006431739520 -566.820115272634 -0.000223148120 -566.820179797827 -0.000064525193 -566.820182930718 -0.000003132892 -566.820183103875 -0.000000173157 -566.820183118174 -0.000000014299 -566.820183119256 -0.000000001082 -566.820183119519 -0.000000000263 -566.820183119555 -0.000000000036 -566.820183119553 0.000000000002 -566.820183120 15 5.558086756351e+02 -2.816134273420e+03 9.444017324958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.58487050e-01 -1.62187208e-01 1.78043669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001888513 0.019869940 -0.004936734 0.004559709 0.000137945 -0.029770679 -0.024957440 -0.034271670 0.055841256 0.004449553 0.000054872 -0.001841149 -0.000382962 0.006887316 0.014990436 -0.004158912 0.004467450 -0.006825282 -0.007752612 0.002812114 0.008994770 0.003944768 -0.007560442 -0.000384493 -0.001912724 -0.005148584 0.002086291 0.023765432 0.031461865 -0.041765428 0.008487037 0.005364688 -0.006352421 0.002363375 -0.012149330 0.001947466 0.007776495 -0.005740115 -0.001937523 -0.000719169 -0.001213413 -0.005670361 -0.001241300 -0.000820210 -0.005777738 -0.008326920 -0.006463014 0.013895509 -0.002314048 0.000242585 0.001986373 0.000799633 0.011507894 -0.005586649 -0.006846696 -0.006647617 0.008328205 0.000798863 0.001681195 -0.000878350 0.000775080 -0.003389220 0.000872082 0.003563302 -0.001116890 -0.001291008 -0.000781952 0.000032641 0.004075427 0.055841256 0.012816085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.830827617239 -566.830870587076 -0.000042969837 -566.830867585996 0.000003001080 -566.830871612645 -0.000004026649 -566.830871797083 -0.000000184438 -566.830871822540 -0.000000025457 -566.830871825942 -0.000000003402 -566.830871826020 -0.000000000078 -566.830871826045 -0.000000000024 -566.830871826032 0.000000000012 -566.830871826 10 5.552440265728e+02 -2.799308325665e+03 9.363988009637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 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 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 -18.815324 -18.769665 -13.988220 -10.038775 -9.966439 -9.956120 -9.934609 -9.923891 -9.920655 -9.917656 -9.917315 -9.911078 -1.020896 -0.939871 -0.822833 -0.803695 -0.750178 -0.720902 -0.676559 -0.665163 -0.618467 -0.558512 -0.550323 -0.526974 -0.488120 -0.465969 -0.439439 -0.429866 -0.419364 -0.414644 -0.403089 -0.386757 -0.382296 -0.369452 -0.359942 -0.346238 -0.333444 -0.326800 -0.319883 -0.310892 -0.280857 -0.277707 -0.258354 -0.239897 -0.236862 -0.223496 -0.189855 -0.057021 -0.052290 -0.051445 -0.049516 0.029359 0.033869 0.046058 0.054464 0.078092 0.080677 0.105701 0.117523 0.122632 0.127115 0.131285 0.141075 0.156262 0.158945 0.176955 0.182553 0.185124 0.193190 0.210557 0.218597 0.227754 0.244718 0.256831 0.262811 0.275565 0.305227 0.319776 0.329367 0.336892 0.342307 0.346545 0.352689 0.361357 0.373664 0.377987 0.379202 0.390305 0.404005 0.418167 0.423167 0.433289 0.442687 0.460552 0.464853 0.479364 0.481859 0.495272 0.507181 0.520836 0.524651 0.550219 0.565780 0.593042 0.600497 0.611751 0.619189 0.634004 0.685411 0.714551 0.727729 0.738648 0.747908 0.770238 0.809197 0.815400 0.842084 0.904681 0.915217 0.919072 0.959074 0.963804 0.971226 0.994153 1.012404 1.034272 1.075513 1.091674 1.132008 1.173054 1.189507 1.231621 1.266855 1.309150 1.444809 1.458026 1.640321 1.704477 7.877110 22.281285 22.408917 22.518882 22.556844 22.594408 22.649262 22.657544 22.670586 22.771093 31.464284 41.457010 41.536498 29.115847 29.117131 22.049303 15.957029 15.956345 15.958995 15.955303 15.954801 15.956001 15.955283 15.955132 15.955810 2.512799 2.849228 1.737760 1.389780 0.885835 1.543251 1.544263 1.641986 1.617151 1.488170 1.652236 1.604714 1.245169 1.029107 1.341774 1.310509 2.303015 1.388020 1.503673 1.390938 1.185936 1.549762 1.341577 1.653180 1.270719 1.597548 1.395655 1.347833 1.107189 2.144031 0.782950 1.920082 1.638418 1.099389 1.721387 2.127675 1.454626 1.434562 1.630547 0.577016 1.331609 0.376522 0.471198 1.598424 1.186258 1.281617 1.487071 1.161408 1.246540 1.388680 1.634948 1.357144 1.402595 1.574138 1.760631 1.333317 1.299839 1.277246 1.179864 1.327225 1.223662 1.563292 1.305680 1.583543 1.446617 1.493786 1.502033 1.667570 1.761344 1.383566 1.934353 1.819973 1.665161 1.975654 1.993824 1.824998 1.713612 1.536863 1.981196 1.586861 2.164213 1.548370 2.921235 2.122989 2.245981 1.933594 1.834788 1.958383 1.720642 2.219241 2.152216 2.603380 2.500671 2.950201 1.961319 1.998287 2.351388 2.327638 2.310520 2.278755 2.367095 2.539130 2.687920 3.047859 2.681542 2.932024 2.856062 2.888332 2.949935 3.122367 2.747504 2.860435 2.840228 2.753534 2.929876 2.977717 2.693278 2.735124 2.614914 2.956863 2.872981 2.922024 3.082282 3.086105 4.754336 5.170405 3.487144 57.408631 57.405480 57.405590 57.406074 57.396994 57.393600 57.390605 57.386876 57.381122 80.072789 105.853586 105.841846 5.552440265728D+02 PT1262.300S 2017-10-22T15:19:25.000+02:00 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 Br O O N C C C C C C C C C H H H H H H H H H H 0.000445 -0.404706 -0.216540 -0.545055 -0.667844 -0.204197 0.632738 -0.426737 -0.402689 0.198881 -0.191586 -0.233710 -0.237864 0.245099 0.253034 0.283989 0.262878 0.283881 0.271359 0.250036 0.235656 0.239409 0.373522 0.00000 -9.95612 -9.93461 -9.92389 -9.92065 -9.91766 -9.91732 -9.91108 -1.02090 -0.93987 -0.82283 -0.80370 -0.75018 -0.72090 -0.67656 -0.66516 -0.61847 -0.55851 -0.55032 -0.52697 -0.48812 -0.46597 -0.43944 -0.42987 -0.41936 -0.41464 -0.40309 -0.38676 -0.38230 -0.36945 -0.35994 -0.34624 -0.33344 -0.32680 -0.31988 -0.31089 -0.28086 -0.27771 -0.25835 -0.23990 -0.23686 -0.22350 -0.18986 -0.05702 -0.05229 -0.05144 -0.04952 0.02936 0.03387 0.04606 0.05446 0.07809 0.08068 0.10570 0.11752 0.12263 0.12712 0.13129 0.14108 0.15626 0.15894 0.17696 0.18255 0.18512 0.19319 0.21056 0.21860 0.22775 0.24472 0.25683 0.26281 0.27557 0.30523 0.31978 0.32937 0.33689 0.34231 0.34654 0.35269 0.36136 0.37366 0.37799 0.37920 0.39030 0.40400 0.41817 0.42317 0.43329 0.44269 0.46055 0.46485 0.47936 0.48186 0.49527 0.50718 0.52084 0.52465 0.55022 0.56578 0.59304 0.60050 0.61175 0.61919 0.63400 0.68541 0.71455 0.72773 0.73865 0.74791 0.77024 0.80920 0.81540 0.84208 0.90468 0.91522 0.91907 0.95907 0.96380 0.97123 0.99415 1.01240 1.03427 1.07551 1.09167 1.13201 1.17305 1.18951 1.23162 1.26686 1.30915 1.44481 1.45803 1.64032 1.70448 7.87711 22.28129 22.40892 22.51888 22.55684 22.59441 22.64926 22.65754 22.67059 22.77109 31.46428 41.45701 41.53650 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21375 0.78572 1.36351 0.97600 1.32379 0.54393 0.22341 0.52737 0.02819 0.01162 0.02426 1.13239 0.85933 0.95773 0.88639 1.24677 1.10298 1.09142 0.49447 0.31538 0.31328 1.13254 0.85916 0.97590 0.85268 1.03049 1.16886 1.17681 0.36476 0.32921 0.36301 1.15920 0.83132 0.82315 0.74794 1.03789 0.96819 1.09859 0.33247 0.21224 0.37173 1.17428 0.81410 0.72220 0.69897 0.85440 0.93354 0.88723 0.10425 0.27118 0.16507 1.17437 0.81412 0.73558 0.57947 0.82227 0.84161 0.92817 0.03460 0.10137 0.15009 1.17439 0.81396 0.75619 0.38240 0.87725 0.89779 0.80843 -0.10519 -0.22786 0.02138 1.17454 0.81383 0.74221 0.76210 0.92376 0.74426 0.84858 0.14441 0.02647 0.22018 1.17440 0.81403 0.75477 0.55636 0.90236 0.89387 0.81231 0.15427 0.08234 0.24425 1.17473 0.81385 0.81616 0.23323 0.72043 0.90510 0.78168 0.17032 0.11336 0.05531 1.17439 0.81408 0.75711 0.51429 0.88775 0.90697 0.81951 0.10188 0.00812 0.20581 1.17441 0.81415 0.75549 0.52151 0.88014 0.92639 0.80087 0.02890 0.16041 0.17176 1.17442 0.81416 0.75634 0.53263 0.90340 0.89592 0.80402 0.14902 0.03089 0.17544 0.51082 0.25576 0.50890 0.24061 0.51294 0.21107 0.51313 0.22633 0.49917 0.20754 0.49691 0.21564 0.51244 0.23738 0.51510 0.25178 0.51469 0.24880 0.47282 0.15107 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 Br O O N C C C C C C C C C H H H H H H H H H H -0.021569 -0.400147 -0.253426 -0.582721 -0.625216 -0.181638 0.601253 -0.400330 -0.388952 0.215830 -0.189920 -0.234028 -0.236248 0.233423 0.250496 0.275994 0.260542 0.293292 0.287448 0.250179 0.233116 0.236509 0.376115 0.00000 2.75008860e-01 -1.76153004e-01 1.05555443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6990 -0.4477 0.2683 0.8724 -84.0042 -78.8628 -85.9089 -8.6867 -2.5192 5.0583 -1.0789 4.0625 -2.9836 -8.6867 -2.5192 5.0583 -13.4076 -76.1185 23.9612 -28.7503 -26.8502 -3.8254 -26.7652 -30.8405 -0.9172 -19.9128 -2177.3186 -1214.6212 -415.2774 -113.9637 -46.6750 -115.5787 81.3705 27.4562 92.5381 -542.8989 -424.6087 -265.1557 82.0280 41.5979 2.0576 0 -566.8308718 2.948E-9 6.594E-5 -0.8021567,3.020379,-2.2182222,-6.4583344,-1.8729908,3.7607149 C01 [X(C9H10Br1N1O2)] 0.2750089 -0.176153 0.1055554 @ -0.000020632 0.000008112 0.000003057 0.000031928 -0.000009744 -0.000336096 -0.000015765 -0.000025523 -0.000016109 0.000053086 -0.000035007 0.000002931 -0.000079314 0.000053683 0.000040163 0.000028652 0.000169040 -0.000017441 0.000007334 -0.000063148 0.000057794 0.000011785 0.000044296 -0.000026508 0.000009570 0.000032249 -0.000011871 -0.000012724 -0.000036670 0.000335448 0.000006471 -0.000033035 -0.000001598 0.000019651 -0.000054881 0.000006142 0.000002074 -0.000006759 0.000006797 -0.000003807 -0.000025115 -0.000027036 0.000019403 -0.000006757 -0.000022430 -0.000048317 -0.000031415 0.000013849 -0.000010619 0.000012185 0.000006096 0.000001199 0.000018450 -0.000035156 0.000004182 0.000012413 0.000012486 -0.000000291 0.000006929 -0.000006619 0.000000440 0.000000681 0.000006441 0.000010437 -0.000001931 -0.000007218 -0.000014743 -0.000028050 0.000016876 234.00579999999985 AuxInfo=1/0/N:12,13,9,11,5,7,8,6,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23BrOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s5;s5;s6;s9;s4;s4;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000193338 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.00579999999985 0 1 AuxInfo=1/0/N:12,13,9,11,5,7,8,6,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23BrOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s5;s5;s6;s9;s4;s4;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13491.inp" -scrdir="/scratch/" chk=000193338-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 000193338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000345 0.000077 0.172007 0.035970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.257005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.8346276912 151 347 151 47 47 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 23 23 23 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 0 234.00579999999985 AuxInfo=1/0/N:12,13,9,11,5,7,8,6,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23BrOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s5;s5;s6;s9;s4;s4;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.141897 0.000000 5.888700 2.320957 0.000000 4.689013 3.332035 3.007671 0.000000 3.282930 3.567737 3.044033 2.550592 0.000000 3.761359 2.431887 2.472365 1.466887 1.570985 0.000000 2.957579 3.727407 3.604290 3.894772 1.516898 2.585701 0.000000 1.978874 4.377125 4.832526 4.720839 2.587517 3.413902 1.418477 0.000000 4.265372 3.972256 3.498167 4.777588 2.545786 3.478693 1.423377 2.415899 0.000000 4.912405 1.392385 1.253044 2.402202 2.536116 1.531160 3.079481 4.081366 3.370368 0.000000 2.904363 5.131447 5.737607 6.046765 3.889264 4.668991 2.483566 1.409518 2.818535 5.062505 0.000000 4.778787 4.779207 4.649115 6.087672 3.855709 4.711578 2.477013 2.800789 1.410523 4.495304 2.444692 0.000000 4.238100 5.305448 5.656593 6.631174 4.383551 5.203900 2.867257 2.433790 2.444470 5.232383 1.413288 1.412969 0.000000 4.321853 3.991545 2.754080 2.790633 1.105831 2.174354 2.160391 3.450903 2.656410 2.727681 4.624719 4.054488 4.861797 0.000000 2.862744 4.429526 4.037479 2.732305 1.104901 2.163881 2.171354 2.789780 3.394852 3.465435 4.169520 4.597184 4.908101 1.789940 0.000000 3.164952 2.424842 3.321014 2.094942 2.200138 1.101818 2.805786 3.171070 3.868835 2.149614 4.371345 4.901281 5.110722 3.087558 2.535829 0.000000 5.124564 3.994230 2.910723 4.662960 2.718942 3.549569 2.167536 3.408487 1.096353 3.175876 3.914884 2.176995 3.438515 2.399475 3.676226 4.198428 0.000000 4.511680 4.075609 4.018130 1.019983 3.016424 2.123970 4.359772 4.961939 5.431730 3.314196 6.332388 6.707728 7.094678 3.410660 2.823975 2.365388 5.444093 0.000000 5.431916 3.855704 2.868034 1.022141 2.823200 2.119374 4.252719 5.276775 4.947374 2.705089 6.592554 6.325267 7.039291 2.649369 3.057366 2.993929 4.620961 1.723211 0.000000 2.974386 5.888699 6.722269 6.786655 4.763264 5.455533 3.466835 2.176666 3.912200 5.949692 1.093733 3.440416 2.183309 5.582008 4.882690 4.991467 5.008534 6.953458 7.415561 0.000000 5.873916 5.339439 5.012783 6.857301 4.719807 5.525676 3.462579 3.895910 2.174328 5.079960 3.439117 1.095154 2.179919 4.733710 5.528846 5.806231 2.504625 7.559530 6.995299 4.349916 0.000000 5.076134 6.161586 6.606680 7.701888 5.478615 6.262274 3.962300 3.425598 3.441533 6.211686 2.172970 2.185463 1.095072 5.935991 5.984176 6.117305 4.349908 8.162580 8.119530 2.509493 2.522974 0.000000 6.055321 0.996907 2.402727 4.095241 4.328278 3.298929 4.390676 5.110900 4.341950 1.964714 5.714793 5.022811 5.671379 4.584004 5.272534 3.413474 4.215018 4.913625 4.461883 6.502828 5.395083 6.440281 0.000000 C9H10BrNO2 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 0 234.00579999999985 AuxInfo=1/0/N:12,13,9,11,5,7,8,6,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23BrOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s5;s5;s6;s9;s4;s4;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7131156 0.4505715 0.3163188 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= 4753 NPrTT= 23941 LenC2= 4520 LenP2D= 15759. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 8.49D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -566.566666031206 -566.535952048173 0.030713983033 -566.724566985285 -0.188614937112 -566.712826922874 0.011740062411 -566.811990484713 -0.099163561840 -566.830263134915 -0.018272650202 -566.830662824912 -0.000399689997 -566.830857788408 -0.000194963496 -566.830868958430 -0.000011170022 -566.830869728917 -0.000000770487 -566.830869813544 -0.000000084628 -566.830869821467 -0.000000007923 -566.830869823054 -0.000000001587 -566.830869823197 -0.000000000143 -566.830869823216 -0.000000000019 -566.830869823 15 5.552439700919e+02 -2.799308382094e+03 9.363989144872e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699913. IVT= 89059 IEndB= 89059 NGot= 939524096 MDV= 873580012 LenX= 873580012 LenY= 873556770 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523711 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617853. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.79D-15 1.39D-09 XBig12= 2.87D+02 7.99D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.79D-15 1.39D-09 XBig12= 5.61D+01 1.48D+00. 69 vectors produced by pass 2 Test12= 6.79D-15 1.39D-09 XBig12= 3.09D-01 6.31D-02. 69 vectors produced by pass 3 Test12= 6.79D-15 1.39D-09 XBig12= 1.80D-04 1.44D-03. 51 vectors produced by pass 4 Test12= 6.79D-15 1.39D-09 XBig12= 2.82D-08 2.07D-05. 5 vectors produced by pass 5 Test12= 6.79D-15 1.39D-09 XBig12= 1.86D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.39D-09 XBig12= 8.20D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.408 -0.765 156.412 19.060 1.890 82.446 221.215 -17.135 294.824 60.736 -6.289 149.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1035.400S 2017-10-22T15:23:53.000+02:00 -18.81533 -18.76966 -13.98822 -10.03877 -9.96644 -9.95612 -9.93461 -9.92389 -9.92065 -9.91766 -9.91731 -9.91108 -1.02090 -0.93987 -0.82283 -0.80370 -0.75017 -0.72090 -0.67656 -0.66516 -0.61847 -0.55851 -0.55032 -0.52697 -0.48812 -0.46597 -0.43944 -0.42987 -0.41936 -0.41464 -0.40309 -0.38675 -0.38229 -0.36945 -0.35994 -0.34624 -0.33344 -0.32680 -0.31988 -0.31089 -0.28085 -0.27771 -0.25835 -0.23990 -0.23686 -0.22350 -0.18985 -0.05702 -0.05229 -0.05144 -0.04951 0.02944 0.03388 0.04610 0.05451 0.07810 0.08071 0.10570 0.11753 0.12264 0.12713 0.13129 0.14109 0.15627 0.15895 0.17696 0.18254 0.18513 0.19318 0.21059 0.21861 0.22776 0.24474 0.25684 0.26281 0.27557 0.30526 0.31976 0.32937 0.33689 0.34231 0.34655 0.35270 0.36135 0.37366 0.37799 0.37922 0.39029 0.40401 0.41814 0.42315 0.43329 0.44270 0.46056 0.46483 0.47938 0.48186 0.49527 0.50719 0.52080 0.52464 0.55022 0.56579 0.59305 0.60049 0.61175 0.61920 0.63397 0.68542 0.71455 0.72773 0.73866 0.74793 0.77024 0.80921 0.81541 0.84209 0.90469 0.91524 0.91907 0.95907 0.96381 0.97123 0.99415 1.01240 1.03428 1.07553 1.09166 1.13203 1.17305 1.18950 1.23163 1.26687 1.30915 1.44481 1.45805 1.64034 1.70448 7.87711 22.28129 22.40892 22.51888 22.55685 22.59441 22.64926 22.65755 22.67059 22.77109 31.46429 41.45701 41.53650 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 Br O O N C C C C C C C C C H H H H H H H H H H -0.021600 -0.400156 -0.253473 -0.582683 -0.625399 -0.181602 0.601362 -0.400219 -0.388991 0.215881 -0.189893 -0.234095 -0.236256 0.233447 0.250529 0.275991 0.260515 0.293278 0.287435 0.250167 0.233150 0.236510 0.376103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N C C C C C C C C C -0.021600 -0.024053 -0.253473 -0.001970 -0.141424 0.094388 0.601362 -0.400219 -0.128476 0.215881 0.060274 -0.000945 0.000255 0.00000 1.75832543e-01 2.82964940e-01 -8.28163520e-02 1.28407807e+02 -7.65081509e-01 1.56412239e+02 1.90604753e+01 1.88968730e+00 8.24464655e+01 -4.5108 -0.0006 -0.0005 0.0003 0.5055 6.4955 22.2953 32.4746 53.5325 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 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