Gaussian 09 GINC-KIMIK2105 CBGUSER 000027448 EM64L-G09RevD.01 30-Apr-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 433.90079999999983 0 1 AuxInfo=1/0/N:14,15,10,11,12,16,7,13,8,17,9,3,1,2,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:23BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s5s6s8;s7;s7;s8;s1s12;s10;s11;s3s14s15;s2s4s13;s6;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4154.inp" -scrdir="/scratch/" chk=000027448.chk nprocshared=8 mem=21GB #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 000027448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 15 13 17 16 8 17 9 7 9 18 10 11 9 12 14 19 15 20 13 21 17 16 22 16 23 1.8883 1.905 1.89 1.6842 1.7123 1.2263 1.3951 1.4012 1.0177 1.3948 1.3948 1.4864 1.3409 1.3949 1.0807 1.395 1.0871 1.4248 1.083 1.3776 1.395 1.0871 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 6 6 10 4 4 9 5 5 6 7 7 14 7 7 15 8 8 13 1 1 12 10 10 16 11 11 16 3 3 14 2 2 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 9 18 18 10 11 11 9 12 12 6 8 8 14 19 19 15 20 20 13 21 21 12 17 17 16 22 22 16 23 23 14 15 15 4 13 13 90.0375 128.015 115.1755 116.8091 119.9928 120.0017 120.0056 117.3419 115.7842 126.8738 126.8434 117.7523 115.3933 119.9972 124.4342 115.5686 120.0056 120.7783 119.2161 110.0872 125.0431 124.8697 120.8444 127.1052 112.0504 120.0021 119.1538 120.8442 119.9906 119.0829 120.9265 119.9995 120.0015 119.999 121.9416 126.0177 112.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 9 9 18 18 7 7 18 18 6 6 11 11 6 6 10 10 4 4 12 12 4 4 9 9 7 7 19 19 7 7 20 20 8 8 21 21 1 1 12 12 10 10 22 22 11 11 23 23 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 17 17 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 9 12 2 13 10 11 10 11 5 8 5 8 14 19 14 19 15 20 15 20 5 6 5 6 13 21 13 21 16 22 16 22 16 23 16 23 1 17 1 17 2 4 2 4 3 15 3 15 3 14 3 14 -179.9614 -0.0017 -179.9823 0.0002 -0.0043 -179.9997 -179.7618 0.2428 -0.0011 -178.7597 179.753 0.9944 -179.9953 0.0046 0.0001 180.0 179.9953 0.0009 0.0 -179.9945 -178.9211 -0.0437 1.1242 -179.9984 0.0026 -179.9917 179.9579 -0.0364 -0.0095 179.9936 179.9906 -0.0063 0.0094 179.9951 -179.996 -0.0103 179.9584 -0.0024 -0.0472 179.992 0.025 -179.9566 179.9828 0.0012 179.9962 0.0189 -0.007 -179.9842 -179.9961 -0.0189 0.0184 179.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6670 NPrTT= 32460 LenC2= 6049 LenP2D= 19703. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 6.33D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00945 0.01675 0.01712 0.01756 0.01781 0.01948 0.02004 0.02033 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02169 0.02282 0.02490 0.04825 0.13905 0.15485 0.16000 0.16000 0.16003 0.16129 0.17067 0.18017 0.18691 0.19177 0.21147 0.22051 0.22155 0.23087 0.23908 0.24625 0.24991 0.25000 0.25000 0.25019 0.25261 0.27022 0.29849 0.33920 0.35153 0.35155 0.35177 0.35618 0.35900 0.36593 0.42148 0.42409 0.42576 0.44758 0.46278 0.46405 0.46462 0.46479 0.46922 0.48679 0.49254 0.53066 0.90322 RFO step: Lambda=-3.54636502D-07. 1 2 0.00134348 0.00000096 0.00000047 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 3.64992 3.60837 3.70860 3.44616 3.40936 2.40073 2.68903 2.63689 1.93469 2.68546 2.68597 2.81000 2.62303 2.66652 2.06150 2.66162 2.07375 2.71395 2.06245 2.62568 2.66274 2.06669 2.66574 2.06623 1.57114 2.23395 2.00207 2.04716 2.15113 2.04596 2.08609 2.18594 1.93247 2.16477 2.16440 2.09035 2.02844 2.08848 2.08927 2.10543 2.10763 2.09804 2.07752 1.98938 2.12187 2.17194 2.13098 2.16236 1.98985 2.09494 2.08677 2.10147 2.07715 2.09873 2.10731 2.08769 2.08343 2.11207 2.09409 2.24715 1.94194 3.14137 0.00058 -3.14147 -0.00047 0.00034 -3.14141 3.14022 -0.00153 0.00298 -3.13904 -3.13686 0.00431 3.14136 -0.00042 -0.00007 3.14133 -3.14138 0.00012 0.00006 3.14156 -3.13179 0.01021 0.00889 -3.13230 -0.00057 3.14097 -3.14136 0.00017 0.00005 -3.14159 -3.14135 0.00019 -0.00002 3.14153 -3.14153 0.00002 -3.14148 0.00022 0.00017 -3.14132 -0.00030 -3.14124 3.14118 0.00025 3.14156 -0.00002 0.00002 -3.14156 -3.14158 0.00001 0.00006 -3.14154 0.00002 0.00001 0.00001 0.00026 0.00000 0.00007 0.00004 0.00000 0.00002 0.00005 0.00002 0.00004 -0.00005 0.00003 0.00001 0.00002 0.00001 0.00011 0.00002 0.00002 0.00007 0.00002 0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00006 -0.00003 -0.00002 -0.00015 -0.00001 0.00016 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00002 -0.00002 0.00068 0.00021 0.00010 -0.00004 -0.00017 0.00004 0.00000 -0.00003 -0.00016 -0.00021 0.00004 0.00002 0.00004 0.00000 0.00003 0.00003 -0.00011 0.00008 0.00001 0.00003 0.00002 -0.00012 -0.00003 0.00012 -0.00008 -0.00016 0.00011 0.00005 -0.00061 -0.00009 0.00070 0.00008 -0.00001 -0.00007 0.00000 0.00008 -0.00007 -0.00004 0.00001 0.00003 0.00011 -0.00010 -0.00001 0.00003 -0.00010 0.00007 -0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00033 0.00030 0.00003 -0.00002 -0.00011 0.00002 0.00013 -0.00008 -0.00007 -0.00003 -0.00002 -0.00006 0.00000 -0.00011 -0.00005 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00020 -0.00025 -0.00009 -0.00015 0.00007 0.00008 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00004 -0.00009 0.00001 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00053 -0.00008 0.00004 0.00012 0.00014 0.00001 0.00011 0.00004 0.00019 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00021 0.00004 0.00006 0.00007 0.00005 0.00001 0.00005 -0.00009 0.00023 -0.00028 0.00005 0.00037 -0.00024 -0.00013 -0.00029 -0.00002 0.00030 0.00018 -0.00021 0.00003 0.00002 0.00007 -0.00009 0.00008 0.00004 -0.00012 0.00000 0.00041 -0.00040 -0.00008 0.00013 -0.00005 0.00010 -0.00007 -0.00003 0.00008 -0.00010 0.00002 0.00008 0.00007 -0.00015 0.00009 -0.00026 0.00016 0.00021 0.00053 -0.00015 -0.00062 -0.00016 -0.00015 0.00000 0.00001 -0.00010 -0.00019 -0.00026 -0.00035 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00047 -0.00038 -0.00083 -0.00074 -0.00032 -0.00028 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00016 0.00000 -0.00020 -0.00015 0.00036 0.00005 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00009 0.00003 -0.00004 0.00121 0.00013 0.00014 0.00008 -0.00003 0.00005 0.00010 0.00000 0.00003 -0.00022 0.00006 0.00001 0.00003 0.00003 0.00024 0.00008 -0.00004 0.00015 0.00006 0.00003 0.00008 -0.00021 0.00019 -0.00016 -0.00003 0.00021 -0.00013 -0.00008 -0.00090 -0.00011 0.00101 0.00026 -0.00023 -0.00004 0.00002 0.00014 -0.00016 0.00003 0.00005 -0.00009 0.00011 0.00031 -0.00042 -0.00005 0.00003 0.00002 0.00008 -0.00005 -0.00003 0.00013 -0.00012 -0.00001 0.00011 0.00007 -0.00019 -0.00023 0.00004 0.00019 0.00019 0.00041 -0.00014 -0.00049 -0.00024 -0.00022 -0.00003 -0.00001 -0.00016 -0.00019 -0.00037 -0.00040 0.00003 0.00005 0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00067 -0.00064 -0.00092 -0.00089 -0.00025 -0.00021 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00013 0.00000 -0.00017 -0.00012 0.00028 0.00006 0.00045 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 3.65001 3.60840 3.70856 3.44737 3.40949 2.40087 2.68911 2.63686 1.93474 2.68556 2.68597 2.81003 2.62281 2.66658 2.06151 2.66165 2.07379 2.71419 2.06253 2.62563 2.66289 2.06675 2.66577 2.06631 1.57093 2.23414 2.00191 2.04713 2.15135 2.04582 2.08601 2.18504 1.93236 2.16578 2.16466 2.09012 2.02840 2.08850 2.08941 2.10527 2.10766 2.09809 2.07743 1.98948 2.12218 2.17152 2.13093 2.16239 1.98987 2.09503 2.08671 2.10144 2.07728 2.09861 2.10730 2.08780 2.08351 2.11188 2.09386 2.24719 1.94213 3.14156 0.00100 3.14158 -0.00096 0.00010 3.14155 3.14019 -0.00155 0.00282 -3.13923 -3.13724 0.00390 3.14138 -0.00037 -0.00006 3.14137 -3.14141 0.00009 0.00005 3.14154 -3.13246 0.00957 0.00797 -3.13319 -0.00081 3.14076 -3.14139 0.00019 0.00006 3.14159 -3.14137 0.00016 -0.00003 3.14152 -3.14152 0.00003 -3.14144 0.00008 0.00017 -3.14150 -0.00042 -3.14096 3.14124 0.00070 3.14156 -0.00003 0.00002 -3.14157 -3.14157 0.00002 0.00006 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000040 0.003850 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.637568e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 15 13 17 16 8 17 9 7 9 18 10 11 9 12 14 19 15 20 13 21 17 16 22 16 23 1.9315 1.9095 1.9625 1.8236 1.8042 1.2704 1.423 1.3954 1.0238 1.4211 1.4214 1.487 1.388 1.4111 1.0909 1.4085 1.0974 1.4362 1.0914 1.3894 1.4091 1.0936 1.4106 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 7 9 6 6 10 4 4 9 5 5 6 7 7 14 7 7 15 8 8 13 1 1 12 10 10 16 11 11 16 3 3 14 2 2 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 9 18 18 10 11 11 9 12 12 6 8 8 14 19 19 15 20 20 13 21 21 12 17 17 16 22 22 16 23 23 14 15 15 4 13 13 90.0197 127.9958 114.7104 117.2937 123.2509 117.2248 119.5243 125.2453 110.7225 124.0322 124.0111 119.7681 116.2209 119.6613 119.7064 120.6322 120.7583 120.2088 119.0329 113.9828 121.5744 124.4428 122.0962 123.8939 114.0099 120.0314 119.563 120.4055 119.012 120.2483 120.7397 119.6156 119.3718 121.0126 119.9828 128.752 111.2652 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 8 8 9 9 18 18 7 7 18 18 6 6 11 11 6 6 10 10 4 4 12 12 4 4 9 9 7 7 19 19 7 7 20 20 8 8 21 21 1 1 12 12 10 10 22 22 11 11 23 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 17 17 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 9 12 2 13 10 11 10 11 5 8 5 8 14 19 14 19 15 20 15 20 5 6 5 6 13 21 13 21 16 22 16 22 16 23 16 23 1 17 1 17 2 4 2 4 3 15 3 15 3 14 3 179.9873 0.0335 180.007 -0.0268 0.0195 180.0103 179.9213 -0.0879 0.1705 -179.8537 -179.7291 0.2467 179.9865 -0.0243 -0.0041 179.9851 -179.9879 0.0069 0.0032 179.998 -179.4383 0.5848 0.5095 -179.4674 -0.0325 179.9644 -179.9869 0.01 0.0031 180.0001 -179.986 0.011 -0.0014 179.9961 -179.9962 0.0013 -179.9935 0.0124 0.0097 -179.9844 -0.0174 -179.9798 179.9766 0.0142 179.9984 -0.0012 0.0014 -179.9982 -179.9993 0.0004 0.0032 -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 0 433.90079999999983 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-0.03699 0.00396 -0.00025 -0.00010 0.00456 0.02094 -0.00029 0.00005 -0.18338 0.00102 -0.00146 -0.02700 -0.00209 0.10743 -0.00553 -0.26958 0.02597 -0.00464 0.00090 0.07289 -0.00014 -0.04829 -0.46862 -0.00407 0.03935 -0.07311 -0.19782 0.31384 0.28959 -0.51216 -0.23674 -0.07545 -0.56047 0.85928 -0.36771 -0.00041 -0.11685 -0.74939 -0.02027 0.25815 -0.11778 -1.25616 -0.00030 -0.05109 0.49346 -0.02336 0.07098 -1.91653 0.63186 -0.17026 -0.79230 0.06237 0.19233 0.26057 0.55779 -1.20355 1.48946 0.60398 0.00428 0.15844 0.01819 0.06551 0.26299 -0.77724 0.63459 0.50166 0.42334 0.01887 -0.00389 0.15418 -0.03375 0.93722 -0.05810 0.05246 -0.00198 -0.80159 -0.85928 1.29102 1.23207 -1.70171 -0.16460 -0.90781 1.34432 -1.39344 -1.08772 -0.80105 -0.05293 1.26673 0.45754 0.01617 -0.05285 0.48289 0.23231 -0.52480 -0.33439 -0.98464 -0.98896 -0.47243 -0.47235 0.13064 0.07859 1.17398 1.58998 -0.09281 -0.74300 2.54837 -2.15182 -0.19677 -0.56716 -2.14039 2.17271 1.59242 0.25976 -0.00125 -0.01715 0.01369 -0.33011 0.32503 -0.69385 -0.00839 -0.07110 0.00246 0.01041 -0.11844 -0.11080 0.03356 -0.02855 -0.00580 -0.01993 -0.00635 0.07118 -0.05385 -0.00597 -0.01181 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21444 0.80332 1.02403 1.27719 1.36633 0.22444 0.43666 0.53312 0.01138 0.01117 0.01679 1.21596 0.80185 1.14346 1.13878 1.36764 0.32009 0.32047 0.53260 0.01576 0.00693 0.01424 1.21219 0.79272 0.94216 1.37661 1.35741 0.15888 0.52780 0.54717 0.00747 0.02918 0.01981 0.74102 1.22737 0.97749 1.00619 1.09295 0.82164 1.79319 1.79893 1.80707 0.21050 0.20929 0.20869 0.64831 0.72556 0.82205 0.32270 0.39632 0.80776 1.13244 0.85923 0.97211 0.84288 1.31601 1.06380 1.02824 0.42372 0.20288 0.37173 1.15909 0.83112 0.82082 0.75049 0.98001 0.98829 1.17212 0.16354 0.15184 0.48760 1.17431 0.81406 0.76839 0.25158 0.82242 0.96983 0.82025 -0.11540 -0.21988 0.19209 1.17422 0.81378 0.75426 0.62895 0.94929 0.86104 0.87733 0.10321 -0.14785 0.31315 1.17442 0.81398 0.78969 0.14507 0.89930 0.86109 0.76978 0.07385 0.05728 0.13789 1.17429 0.81405 0.75365 0.53359 0.93184 0.95251 0.76966 0.02315 0.15008 0.22922 1.17429 0.81408 0.74784 0.53344 0.92620 0.92639 0.80202 0.12996 0.14139 0.25554 1.17430 0.81400 0.75346 0.48984 0.89181 0.97259 0.78724 -0.04473 0.14748 0.16633 1.17439 0.81406 0.74416 0.56137 0.83686 0.89180 0.86000 -0.07227 -0.13955 0.25604 1.17437 0.81400 0.75541 0.52521 0.92881 0.93803 0.76179 -0.03440 0.09227 0.21923 1.17436 0.81407 0.75632 0.49690 0.92366 0.93625 0.77175 -0.03012 0.08310 0.21463 1.17442 0.81401 0.74554 0.66162 0.78708 0.95526 0.83595 -0.06557 0.08514 0.27809 1.17433 0.81404 0.72992 0.85104 0.81523 0.87880 0.90993 0.09633 0.02577 0.31125 0.50061 0.17929 0.50932 0.17362 0.51841 0.24443 0.50539 0.18598 0.51610 0.23129 0.51594 0.23302 -1.2655 -2.6656 -0.0423 2.9510 -142.7258 -126.0006 -136.9706 -1.0091 -0.0261 0.1401 -7.4935 9.2317 -1.7382 -1.0091 -0.0261 0.1401 86.8504 39.3210 -1.8492 57.4361 22.2672 -0.4118 49.0700 20.7743 -0.6179 0.4872 -13933.4126 -1350.4074 -168.8117 -145.4923 -1.7954 -153.1377 0.9348 0.1706 0.2078 -2329.6072 -2424.7067 -275.5418 1.0063 -0.5342 -52.7999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.90079999999983 AuxInfo=1/0/N:14,15,10,11,12,16,7,13,8,17,9,3,1,2,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:23BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s5s6s8;s7;s7;s8;s1s12;s10;s11;s3s14s15;s2s4s13;s6;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663547 0.000000 12.678916 12.469424 0.000000 4.530803 3.216242 9.258273 0.000000 5.737909 6.797318 7.145301 4.094931 0.000000 6.640439 6.363184 6.203283 3.164849 2.354607 0.000000 7.986053 7.761731 4.782061 4.549243 2.982763 1.422975 0.000000 4.194789 4.439099 8.578634 1.823629 2.387655 2.447808 3.821535 0.000000 5.493416 5.880889 7.188136 2.943892 1.270409 1.395383 2.533107 1.486988 0.000000 8.488586 8.790349 4.253179 5.635140 2.894036 2.502372 1.421084 4.533860 3.062454 0.000000 9.038808 8.303064 4.242191 5.128910 4.382739 2.428101 1.421356 4.847454 3.766196 2.455704 0.000000 2.956487 4.229484 9.722461 2.653987 2.894974 3.750516 5.050854 1.388048 2.539309 5.542042 6.176144 0.000000 1.931453 2.982960 10.943841 2.646484 4.313483 4.803263 6.189538 2.368493 3.786390 6.845444 7.164377 1.436159 0.000000 9.896093 10.127760 2.927453 6.938936 4.252186 3.774331 2.448520 5.932943 4.469462 1.411063 2.819834 6.952143 8.254633 0.000000 10.372408 9.708940 2.925239 6.537261 5.380814 3.732014 2.460019 6.178694 4.982225 2.842094 1.408470 7.469229 8.522247 2.454303 0.000000 10.743909 10.528965 1.962506 7.313936 5.313236 4.240977 2.819557 6.622224 5.250627 2.442685 2.429184 7.789515 8.989388 1.409061 1.410648 0.000000 2.941801 1.909466 10.894103 1.804154 4.896205 4.698826 6.121173 2.565707 4.038161 7.028579 6.859016 2.370022 1.389448 8.401409 8.261621 8.934038 0.000000 6.651030 5.813363 6.658147 2.613667 3.238191 1.023794 2.071477 2.557271 2.074947 3.377211 2.523382 3.944868 4.736319 4.519997 3.929572 4.728737 4.337347 0.000000 7.913073 8.655873 5.106590 5.635286 2.177784 2.752612 2.178538 4.245889 2.775725 1.090901 3.443563 5.031755 6.417119 2.179407 3.932980 3.435047 6.809230 3.755441 0.000000 8.935422 7.763801 5.090252 4.710067 4.900903 2.643565 2.189546 4.829980 4.036850 3.452979 1.097384 6.212043 7.015015 3.917191 2.165240 3.420740 6.503665 2.287864 4.354534 0.000000 3.166466 5.195182 9.773251 3.705495 2.656536 4.175650 5.310584 2.168935 2.808055 5.522914 6.574034 1.091404 2.242038 6.901978 7.770273 7.897446 3.400580 4.595287 4.824299 6.775999 0.000000 10.418650 10.951071 3.030016 7.805166 4.684241 4.666352 3.438373 6.636251 5.149676 2.170238 3.913478 7.522701 8.886514 1.093646 3.444540 2.177471 9.166275 5.493151 2.506520 5.010829 7.325342 0.000000 11.205538 10.252329 3.031624 7.160122 6.416708 4.602393 3.450636 7.018628 5.921919 3.935495 2.175059 8.351201 9.319316 3.446331 1.093401 2.182251 8.933949 4.615153 5.026380 2.491888 8.727900 4.349602 0.000000 0.6368799 0.0498256 0.0462105 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= 188 189 189 189 189 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 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= 6670 NPrTT= 32460 LenC2= 6001 LenP2D= 19412. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 7.01D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 189 189 189 189 189 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -989.728453412533 -989.046813474172 0.681639938361 -989.634509897381 -0.587696423209 -990.038537602888 -0.404027705507 -990.060036702883 -0.021499099995 -990.094027902908 -0.033991200025 -990.095451236539 -0.001423333631 -990.095913814512 -0.000462577973 -990.095945745452 -0.000031930940 -990.095951366978 -0.000005621526 -990.095953120848 -0.000001753870 -990.095953885462 -0.000000764614 -990.095954059412 -0.000000173950 -990.095954068185 -0.000000008773 -990.095954068664 -0.000000000478 -990.095954068725 -0.000000000061 -990.095954068759 -0.000000000034 -990.095954069 17 9.609986720293e+02 -4.503372257678e+03 1.454894481833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030921. IVT= 133045 IEndB= 133045 NGot= 2818572288 MDV= 2643191963 LenX= 2643191963 LenY= 2643154273 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.97876155e-01 -1.04871977e+00 -1.66376687e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.015354985 0.003810558 0.000105385 -0.003029400 -0.004910518 0.000067610 0.027030643 0.000841012 0.000237930 0.005820175 -0.068637384 0.000215602 0.022642476 0.055210562 -0.000391024 -0.014825247 -0.000294569 -0.000609867 -0.009175682 0.011248202 -0.000187802 0.071644888 0.020493018 -0.001611545 -0.019778945 -0.036263004 0.001972954 0.015008047 0.019206631 0.000331103 0.001143594 -0.010669873 -0.000119975 -0.027778551 0.022496654 0.000119781 -0.000939196 0.008605479 0.000049645 0.004036247 0.005123479 0.000125520 0.003237102 -0.012149244 -0.000040754 -0.008303600 0.000023653 -0.000110459 -0.046335539 -0.008489396 0.000271369 0.000370184 -0.004880510 -0.000250435 -0.010979320 0.000896680 -0.000120277 -0.003217782 -0.005764368 -0.000104841 0.002138574 0.003939864 -0.000019388 0.002931090 0.003746780 0.000074249 0.003715227 -0.003583706 -0.000004781 0.071644888 0.017785731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.124912960639 -990.124922888971 -0.000009928332 -990.124920883643 0.000002005328 -990.124923274241 -0.000002390597 -990.124923366956 -0.000000092716 -990.124923372294 -0.000000005338 -990.124923374232 -0.000000001937 -990.124923374323 -0.000000000091 -990.124923374353 -0.000000000030 -990.124923374325 0.000000000028 -990.124923374 10 9.597329287010e+02 -4.444001121264e+03 1.426060734635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030921. IVT= 133045 IEndB= 133045 NGot= 2818572288 MDV= 2643191963 LenX= 2643191963 LenY= 2643154273 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.163795 -18.763478 -14.071811 -10.041002 -10.014414 -9.994910 -9.979384 -9.976650 -9.970782 -9.952791 -9.936186 -9.935422 -9.931057 -9.923758 -7.765112 -5.787510 -5.782614 -5.775878 -0.978364 -0.891751 -0.861686 -0.808654 -0.793517 -0.783944 -0.756715 -0.706978 -0.704814 -0.703616 -0.675308 -0.613385 -0.589563 -0.560782 -0.538157 -0.522579 -0.511137 -0.484648 -0.443381 -0.440802 -0.424579 -0.417800 -0.412635 -0.407803 -0.400606 -0.387681 -0.387270 -0.378434 -0.358160 -0.350947 -0.342045 -0.333459 -0.315568 -0.306018 -0.299395 -0.292899 -0.274510 -0.263295 -0.260111 -0.253361 -0.251023 -0.235279 -0.232957 -0.210981 -0.115722 -0.086585 -0.080955 -0.061797 -0.058142 -0.051912 -0.037639 -0.029144 0.014507 0.020270 0.026469 0.036911 0.039571 0.040893 0.049832 0.055092 0.055560 0.062247 0.063855 0.072622 0.083586 0.085253 0.127658 0.139259 0.141145 0.158812 0.159636 0.162373 0.184606 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15.957023 15.953336 15.957370 15.954112 15.954596 15.955142 15.954742 15.954362 18.392457 17.453446 17.460034 17.471691 2.429581 2.120154 1.519682 1.394454 0.851219 0.903654 0.974793 1.628100 1.701903 1.670338 1.611756 1.734548 1.445043 1.612696 1.602418 1.446276 1.329083 1.376951 1.300910 1.479060 1.438402 1.214428 1.351466 1.282355 1.259195 1.531498 1.087717 1.901760 1.064521 1.926102 1.321334 1.367162 1.079538 0.896837 1.324992 0.832737 0.767942 1.124962 0.760049 1.430720 1.155634 2.400523 1.266586 1.400583 1.781132 1.459246 1.899770 1.390469 1.615562 1.432270 1.795925 1.703231 1.584655 1.824446 0.475763 0.295631 0.456673 0.351968 0.318976 0.386749 0.343738 0.233193 0.748373 1.478633 1.450126 1.708688 1.788031 1.640430 1.434241 1.231005 1.626393 1.011341 1.265060 1.822241 1.146724 1.408889 1.236792 1.497716 1.270288 1.302637 1.452457 1.574303 1.325409 1.326441 1.663781 1.333345 1.924993 1.745731 1.423351 1.263013 1.661108 1.421163 1.532071 1.292001 1.452611 2.043479 1.681098 1.550353 1.806707 2.201834 1.472753 1.998168 1.401906 2.422922 1.937058 1.164705 2.527448 2.391762 1.216101 2.068004 1.050916 1.209957 2.128086 1.491808 1.807982 2.704301 2.301250 2.323541 2.201132 2.174021 2.948680 2.429786 2.807921 2.569730 2.434503 1.974501 1.983818 2.427409 2.178150 2.113552 2.658367 2.248179 2.631269 2.679607 2.727967 2.780766 2.752793 2.825553 2.912685 2.882483 2.833940 2.977713 2.939799 3.050201 2.938643 2.988250 2.842512 2.626409 2.753995 2.794219 2.885729 3.541024 3.359780 5.064500 13.835309 13.878829 13.848091 9.247182 17.034251 10.065262 3.833643 57.400123 57.404652 57.404431 57.402750 57.400168 57.407377 57.390418 57.383306 57.395925 57.384193 57.382066 80.071642 105.844485 495.370861 9.597329287010D+02 PT1264.100S 2017-04-30T03:48:38.000+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 Br Br S O N C C C C C C C C C C C H H H H H H 0.081132 0.122231 0.028613 0.382980 -0.213053 -0.504908 0.522334 -0.327395 0.277642 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0.31618 0.33073 0.33835 0.34108 0.34361 0.35090 0.35486 0.35921 0.35964 0.36684 0.37905 0.39163 0.39237 0.39402 0.39449 0.40167 0.41015 0.41377 0.41840 0.42205 0.43915 0.44432 0.45220 0.45875 0.46395 0.46694 0.46965 0.47777 0.48160 0.51387 0.52328 0.52900 0.53025 0.55356 0.59101 0.59782 0.59831 0.61439 0.62723 0.64535 0.68421 0.70539 0.73413 0.74348 0.76348 0.77614 0.82152 0.84364 0.87048 0.89849 0.90635 0.91387 0.93098 0.95384 0.96168 0.97903 0.99958 1.01904 1.04919 1.10967 1.13906 1.17613 1.26215 1.29774 1.32669 1.38973 1.44279 1.70149 5.05106 5.09162 5.22675 7.22221 7.51235 7.54006 8.68532 22.25048 22.30213 22.40869 22.50674 22.53898 22.54765 22.60307 22.61635 22.67188 22.71393 22.75069 31.47930 41.53779 191.73467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.16380 -18.76348 -14.07181 -10.04100 -10.01441 -9.99491 -9.97938 -9.97665 -9.97078 -9.95279 -9.93619 -9.93542 -9.93106 -9.92376 -7.76511 -5.78751 -5.78261 -5.77588 -0.97836 -0.89175 -0.86169 -0.80865 -0.79352 -0.78394 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0.00083 -0.00001 -0.02394 0.00021 -0.00007 -0.03206 0.00148 -0.00002 -0.00004 0.00268 0.01792 -0.00003 0.00042 -0.15567 -0.00588 0.00003 -0.08074 0.00400 -0.06894 0.00068 -0.06218 -0.28408 -0.00005 -0.03108 0.03828 -0.00048 -0.07536 -0.12161 0.46198 -0.00175 0.15944 0.28146 0.18402 -0.66710 0.10476 0.30778 -0.08424 0.27634 0.82576 -0.50463 0.01619 -0.45203 -0.71718 -0.01248 0.38192 -0.09507 -1.16918 -0.00462 0.11884 0.00242 -0.50628 -1.04059 -0.01067 1.09051 -1.31614 0.85667 -0.01345 -0.07615 -0.00060 0.00735 -1.14673 0.02884 0.98499 0.21250 -0.02484 0.55783 -0.55254 -0.27458 1.19310 -0.01731 0.06781 -0.34079 0.00217 0.43765 0.00100 -0.00320 0.73545 -0.00004 0.09448 0.63057 -0.70934 -0.23251 -0.84637 1.47855 -1.81970 -0.10787 -0.17352 1.65455 0.37542 -1.71238 -0.61804 -0.00464 1.20078 0.54679 0.01153 0.09711 0.47456 -0.08021 0.92434 -0.66394 0.41320 -0.43159 -0.60540 -0.76732 0.16100 0.04721 0.64357 -1.96592 0.09017 -0.75813 1.68782 -2.71346 -0.24455 1.11060 -1.92289 2.17244 1.58391 0.23087 -0.00058 -0.01991 0.02172 -0.43009 -0.51986 -0.45120 -0.00045 -0.07199 0.02316 -0.01094 -0.11098 0.04294 -0.10902 -0.02586 -0.00250 -0.02965 -0.00618 0.08152 -0.04503 -0.00495 -0.01024 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21591 0.79707 1.03508 1.25254 1.36755 0.24814 0.42605 0.54030 0.01150 0.01009 0.01699 1.21701 0.80191 1.10628 1.17152 1.36737 0.29139 0.34283 0.52866 0.01418 0.00659 0.01343 1.21423 0.78467 0.92839 1.37343 1.35695 0.17382 0.53946 0.55718 0.00729 0.02921 0.02092 0.74108 1.22728 0.97883 1.00589 1.09525 0.86128 1.79048 1.79660 1.80766 0.21152 0.21031 0.20920 0.60393 0.68661 0.82001 0.33939 0.49384 0.84952 1.13253 0.85917 0.97465 0.86390 1.29760 1.03586 1.04058 0.43666 0.22281 0.38842 1.15913 0.83111 0.82231 0.75809 0.97044 0.98610 1.16480 0.15381 0.15661 0.48186 1.17438 0.81412 0.76592 0.30022 0.80513 0.95591 0.81228 -0.11748 -0.22291 0.20008 1.17443 0.81384 0.74670 0.67529 0.92163 0.80535 0.85365 0.07086 -0.06933 0.31635 1.17448 0.81404 0.78838 0.19730 0.88952 0.84952 0.76451 0.06962 0.02756 0.14879 1.17436 0.81407 0.75428 0.55110 0.92186 0.93911 0.76199 0.03642 0.14477 0.23140 1.17434 0.81410 0.74831 0.55450 0.91740 0.91654 0.79307 0.13189 0.13400 0.26076 1.17438 0.81404 0.75763 0.49849 0.87829 0.96533 0.76985 -0.07270 0.14073 0.18379 1.17445 0.81408 0.74445 0.57727 0.83124 0.86970 0.85401 -0.04414 -0.14636 0.25315 1.17440 0.81405 0.75581 0.53646 0.91798 0.93394 0.76061 -0.04219 0.08864 0.22411 1.17439 0.81410 0.75666 0.51309 0.91608 0.93048 0.76783 -0.02607 0.08314 0.21952 1.17452 0.81403 0.74733 0.66808 0.75562 0.94444 0.82637 -0.01679 0.05399 0.27175 1.17448 0.81403 0.72946 0.86454 0.77771 0.87160 0.88422 0.10005 0.02244 0.31040 0.49654 0.18976 0.50379 0.18104 0.51421 0.25599 0.50165 0.19454 0.51163 0.23645 0.51200 0.23590 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 Br Br S O N C C C C C C C C C C C H H H H H H 0.078764 0.138825 0.014446 0.271309 -0.252173 -0.484265 0.512337 -0.308776 0.276268 -0.329367 -0.444924 -0.109826 0.072166 -0.163808 -0.149215 -0.239331 -0.548934 0.313699 0.315173 0.229800 0.303809 0.251920 0.252101 0.00000 -5.55024208e-01 -1.16222771e+00 -1.19019308e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4107 -2.9541 -0.0303 3.2738 -141.3122 -126.0007 -138.2094 0.0823 0.0024 0.0756 -6.1381 9.1734 -3.0353 0.0823 0.0024 0.0756 77.4135 36.3713 0.4993 63.4871 11.5609 0.1409 55.2905 19.6718 -0.0441 0.4185 -14760.6423 -1388.9480 -171.2822 -111.3420 -2.2308 -174.7159 -0.4359 -2.7856 -0.9847 -2459.3053 -2591.1738 -283.0117 0.7790 -0.9139 -60.8888 0 -990.1249234 3.918E-9 7.52E-5 -4.5635504,6.8202217,-2.2566714,0.0611713,0.0018192,0.0561888 C01 [X(C11H6Br3N1O1S1)] -0.5550242 -1.1622277 -0.0119019 @ -0.000009716 0.000015092 0.000000916 -0.000009476 -0.000005641 -0.000000239 0.000007704 0.000000142 -0.000000132 -0.000046760 -0.000288426 0.000010852 -0.000015223 0.000077030 -0.000003252 -0.000052199 -0.000004247 -0.000005740 -0.000014329 -0.000000582 0.000000866 -0.000042529 0.000421125 -0.000017785 0.000099287 -0.000156441 0.000008084 -0.000002439 0.000018351 -0.000002567 -0.000010861 -0.000003152 0.000000605 0.000165005 -0.000069086 0.000007256 -0.000139769 -0.000026625 0.000008677 -0.000045579 0.000020850 0.000000700 -0.000035698 0.000033780 0.000000338 0.000109554 -0.000033641 -0.000000442 0.000062094 0.000005154 -0.000015595 0.000001312 -0.000024667 0.000005018 0.000013054 0.000016514 0.000001285 0.000003715 -0.000017633 0.000000052 -0.000051533 0.000027441 0.000001065 0.000006549 0.000021483 0.000000226 0.000007837 -0.000026822 -0.000000187 433.90079999999983 AuxInfo=1/0/N:14,15,10,11,12,16,7,13,8,17,9,3,1,2,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:23BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s5s6s8;s7;s7;s8;s1s12;s10;s11;s3s14s15;s2s4s13;s6;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000027448 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H6Br3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 433.90079999999983 0 1 AuxInfo=1/0/N:14,15,10,11,12,16,7,13,8,17,9,3,1,2,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:23BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s5s6s8;s7;s7;s8;s1s12;s10;s11;s3s14s15;s2s4s13;s6;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13125.inp" -scrdir="/scratch/" chk=000027448-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 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 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| 0.000407 0.000077 0.032147 0.009411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.0825400505 193 429 193 62 62 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 0 433.90079999999983 AuxInfo=1/0/N:14,15,10,11,12,16,7,13,8,17,9,3,1,2,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:23BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s5s6s8;s7;s7;s8;s1s12;s10;s11;s3s14s15;s2s4s13;s6;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663547 0.000000 12.678916 12.469424 0.000000 4.530803 3.216242 9.258273 0.000000 5.737910 6.797318 7.145300 4.094932 0.000000 6.640439 6.363184 6.203282 3.164850 2.354607 0.000000 7.986053 7.761731 4.782061 4.549243 2.982763 1.422974 0.000000 4.194789 4.439099 8.578634 1.823629 2.387655 2.447808 3.821535 0.000000 5.493417 5.880889 7.188135 2.943893 1.270409 1.395383 2.533107 1.486989 0.000000 8.488586 8.790350 4.253178 5.635140 2.894036 2.502372 1.421084 4.533860 3.062454 0.000000 9.038809 8.303064 4.242190 5.128910 4.382739 2.428101 1.421356 4.847454 3.766197 2.455704 0.000000 2.956487 4.229484 9.722461 2.653987 2.894974 3.750515 5.050854 1.388047 2.539309 5.542042 6.176145 0.000000 1.931453 2.982961 10.943840 2.646484 4.313482 4.803263 6.189538 2.368493 3.786390 6.845444 7.164377 1.436158 0.000000 9.896093 10.127761 2.927452 6.938937 4.252185 3.774331 2.448520 5.932943 4.469461 1.411062 2.819834 6.952143 8.254633 0.000000 10.372408 9.708940 2.925239 6.537260 5.380813 3.732014 2.460019 6.178694 4.982224 2.842093 1.408469 7.469229 8.522246 2.454303 0.000000 10.743909 10.528965 1.962505 7.313937 5.313236 4.240977 2.819557 6.622224 5.250627 2.442685 2.429184 7.789515 8.989388 1.409061 1.410648 0.000000 2.941802 1.909466 10.894103 1.804154 4.896205 4.698826 6.121173 2.565707 4.038161 7.028579 6.859017 2.370022 1.389448 8.401409 8.261621 8.934038 0.000000 6.651030 5.813363 6.658147 2.613667 3.238191 1.023794 2.071477 2.557272 2.074947 3.377211 2.523382 3.944868 4.736318 4.519997 3.929572 4.728738 4.337347 0.000000 7.913073 8.655873 5.106590 5.635286 2.177784 2.752612 2.178537 4.245889 2.775724 1.090901 3.443563 5.031755 6.417118 2.179407 3.932979 3.435048 6.809230 3.755441 0.000000 8.935422 7.763801 5.090252 4.710067 4.900903 2.643565 2.189545 4.829980 4.036850 3.452979 1.097384 6.212042 7.015014 3.917191 2.165240 3.420739 6.503665 2.287864 4.354533 0.000000 3.166466 5.195181 9.773251 3.705495 2.656536 4.175649 5.310583 2.168934 2.808055 5.522914 6.574034 1.091404 2.242038 6.901978 7.770272 7.897446 3.400580 4.595287 4.824299 6.775999 0.000000 10.418650 10.951071 3.030015 7.805166 4.684241 4.666352 3.438372 6.636251 5.149676 2.170238 3.913478 7.522701 8.886514 1.093646 3.444540 2.177471 9.166275 5.493151 2.506520 5.010829 7.325342 0.000000 11.205539 10.252329 3.031623 7.160122 6.416708 4.602393 3.450637 7.018629 5.921920 3.935495 2.175059 8.351202 9.319316 3.446331 1.093402 2.182251 8.933950 4.615153 5.026381 2.491888 8.727900 4.349601 0.000000 C11H6Br3NOS 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 0 433.90079999999983 AuxInfo=1/0/N:14,15,10,11,12,16,7,13,8,17,9,3,1,2,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:23BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s5s6s8;s7;s7;s8;s1s12;s10;s11;s3s14s15;s2s4s13;s6;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6368799 0.0498256 0.0462105 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= 6670 NPrTT= 32460 LenC2= 6001 LenP2D= 19412. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 7.01D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 189 189 189 189 189 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -989.780701294034 -988.973788838490 0.806912455545 -989.645637378148 -0.671848539659 -989.670907744169 -0.025270366021 -990.104790703619 -0.433882959450 -990.117040121309 -0.012249417690 -990.123077297086 -0.006037175777 -990.124343087492 -0.001265790406 -990.124841224682 -0.000498137190 -990.124915593591 -0.000074368909 -990.124921549587 -0.000005955996 -990.124921915767 -0.000000366180 -990.124922107265 -0.000000191498 -990.124922119513 -0.000000012248 -990.124922121866 -0.000000002353 -990.124922122014 -0.000000000148 -990.124922121988 0.000000000026 -990.124922122030 -0.000000000042 -990.124922122 18 9.597328847873e+02 -4.444001039905e+03 1.426060692945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030843. IVT= 132967 IEndB= 132967 NGot= 402653184 MDV= 227272937 LenX= 227272937 LenY= 227235247 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= 18721 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= 402652757 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178905166. 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= 18721 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. 70 vectors produced by pass 0 Test12= 1.13D-14 1.39D-09 XBig12= 9.85D+02 1.95D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.13D-14 1.39D-09 XBig12= 2.12D+02 3.02D+00. 69 vectors produced by pass 2 Test12= 1.13D-14 1.39D-09 XBig12= 2.51D+00 2.31D-01. 69 vectors produced by pass 3 Test12= 1.13D-14 1.39D-09 XBig12= 5.73D-03 1.01D-02. 66 vectors produced by pass 4 Test12= 1.13D-14 1.39D-09 XBig12= 1.58D-06 1.31D-04. 21 vectors produced by pass 5 Test12= 1.13D-14 1.39D-09 XBig12= 3.30D-10 1.68D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.39D-09 XBig12= 4.11D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 5.46D-15 Solved reduced A of dimension 366 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.725 0.087 190.027 -0.083 0.292 65.406 665.417 -0.884 443.410 -0.251 0.985 93.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1358.100S 2017-04-30T03:54:48.000+02:00 -88.16380 -18.76348 -14.07181 -10.04100 -10.01441 -9.99491 -9.97939 -9.97665 -9.97078 -9.95279 -9.93619 -9.93542 -9.93106 -9.92376 -7.76511 -5.78751 -5.78261 -5.77588 -0.97837 -0.89175 -0.86169 -0.80865 -0.79352 -0.78394 -0.75672 -0.70698 -0.70481 -0.70362 -0.67531 -0.61339 -0.58956 -0.56078 -0.53816 -0.52258 -0.51114 -0.48465 -0.44338 -0.44080 -0.42458 -0.41780 -0.41264 -0.40780 -0.40061 -0.38768 -0.38727 -0.37844 -0.35816 -0.35095 -0.34205 -0.33346 -0.31557 -0.30602 -0.29940 -0.29290 -0.27451 -0.26330 -0.26011 -0.25336 -0.25102 -0.23528 -0.23296 -0.21098 -0.11572 -0.08659 -0.08096 -0.06180 -0.05814 -0.05191 -0.03764 -0.02914 0.01451 0.02027 0.02647 0.03691 0.03956 0.04089 0.04983 0.05509 0.05556 0.06225 0.06385 0.07262 0.08359 0.08525 0.12766 0.13925 0.14114 0.15881 0.15963 0.16236 0.18460 0.19229 0.20469 0.21504 0.24382 0.24563 0.26333 0.27506 0.27648 0.28292 0.28650 0.29814 0.30951 0.31531 0.31618 0.33073 0.33835 0.34107 0.34361 0.35089 0.35485 0.35920 0.35964 0.36684 0.37904 0.39162 0.39236 0.39401 0.39449 0.40166 0.41016 0.41376 0.41840 0.42205 0.43914 0.44432 0.45219 0.45874 0.46395 0.46694 0.46965 0.47777 0.48158 0.51386 0.52327 0.52900 0.53025 0.55355 0.59100 0.59782 0.59831 0.61438 0.62724 0.64535 0.68421 0.70539 0.73412 0.74349 0.76349 0.77615 0.82152 0.84363 0.87048 0.89849 0.90635 0.91388 0.93098 0.95383 0.96168 0.97903 0.99958 1.01904 1.04919 1.10967 1.13906 1.17614 1.26215 1.29774 1.32669 1.38973 1.44279 1.70150 5.05105 5.09162 5.22674 7.22221 7.51236 7.54006 8.68531 22.25048 22.30212 22.40869 22.50674 22.53898 22.54765 22.60307 22.61635 22.67188 22.71393 22.75069 31.47930 41.53779 191.73466 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 Br Br S O N C C C C C C C C C C C H H H H H H 0.078759 0.138836 0.014458 0.271338 -0.252138 -0.484254 0.512252 -0.308797 0.276216 -0.329252 -0.444932 -0.109832 0.072189 -0.163843 -0.149189 -0.239338 -0.548973 0.313695 0.315166 0.229801 0.303816 0.251929 0.252093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br S O N C C C C C C C C C C C 0.078759 0.138836 0.014458 0.271338 -0.252138 -0.170559 0.512252 -0.308797 0.276216 -0.014087 -0.215131 0.193984 0.072189 0.088086 0.102904 -0.239338 -0.548973 0.00000 -5.85458507e-01 1.14723098e+00 1.13349757e-02 4.20724892e+02 8.70067468e-02 1.90026720e+02 -8.26163144e-02 2.92474701e-01 6.54062751e+01 -3.6117 -3.4198 -0.0007 0.0002 0.0007 0.8970 11.5147 20.4751 37.7170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4949 20.4590 37.7125 61.7502 83.2591 98.0371 119.0015 122.0896 143.3682 156.8901 218.1068 261.1904 262.9872 289.1943 322.7923 323.3792 364.9474 408.9421 417.2891 446.7832 461.5877 511.1445 583.6462 596.0249 614.0303 621.8140 659.3434 704.1243 710.7044 738.9655 807.9849 816.7241 841.9191 849.0621 894.3185 923.7886 944.4604 986.1125 989.4460 1030.3006 1063.8625 1118.9242 1139.0522 1188.9945 1204.0479 1263.0571 1295.5537 1306.3430 1364.8271 1398.2633 1441.7910 1474.0640 1507.3080 1537.2693 1581.6130 1599.2960 1601.8209 3120.6553 3166.1729 3172.9273 3197.9117 3202.2591 3507.2724 5.7268 12.4098 18.5899 7.2448 13.3460 39.4678 15.1590 6.3507 25.9398 7.5329 10.0564 10.7187 15.4033 10.3574 6.5247 9.5359 7.0176 2.9809 10.9699 7.3656 6.9113 2.6527 4.4813 9.6606 1.3076 7.1855 7.5162 5.2537 4.4390 9.0831 7.4501 1.3981 6.8024 1.4163 1.4110 11.1214 1.3638 1.3267 4.9311 5.4607 2.4533 1.3563 1.6536 1.1283 3.7337 2.0170 1.6364 3.0222 5.3259 4.2798 10.7243 2.4891 2.4388 7.0659 9.9491 3.5111 5.1738 1.0903 1.0913 1.0951 1.0954 1.0956 1.0766 0.0004 0.0031 0.0156 0.0163 0.0545 0.2235 0.1265 0.0558 0.3141 0.1092 0.2819 0.4308 0.6277 0.5104 0.4005 0.5875 0.5507 0.2937 1.1255 0.8663 0.8676 0.4083 0.8994 2.0220 0.2905 1.6369 1.9252 1.5347 1.3210 2.9223 2.8656 0.5494 2.8409 0.6016 0.6649 5.5918 0.7167 0.7601 2.8443 3.4153 1.6360 1.0005 1.2640 0.9398 3.1892 1.8958 1.6182 3.0387 5.8452 4.9300 13.1348 3.1866 3.2646 9.8383 14.6633 5.2911 7.8214 6.2559 6.4457 6.4955 6.6004 6.6190 7.8025 2.3685 0.1591 0.0831 2.0243 2.3386 0.0552 2.2484 3.4860 0.2098 0.0324 0.1920 3.7818 0.7057 14.2024 1.0189 1.8203 18.2705 0.0501 5.3615 9.2299 0.1928 58.3104 9.0179 5.4217 34.9952 0.2733 7.2936 17.3918 8.9653 83.2414 9.4600 38.3727 3.3542 61.9026 17.4603 44.0155 1.4619 3.3141 54.7814 16.5630 42.7884 21.8112 35.5248 0.0026 59.5477 101.4022 0.0188 122.5535 202.0267 24.2353 237.1864 124.0120 552.6438 38.3047 99.7067 59.5848 8.4719 13.1020 3.3183 3.0146 9.9318 5.3129 8.9625 35 35 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.24 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.17 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 0.26 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 -0.01 0.29 0.00 0.00 -0.32 0.00 0.00 0.45 0.00 0.00 0.03 0.00 0.00 -0.36 0.00 0.00 0.42 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.20 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 -0.26 0.00 0.00 -0.21 0.00 0.00 -0.26 0.00 0.00 -0.12 0.00 0.00 -0.30 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.41 0.00 0.00 -0.10 0.00 0.00 -0.41 0.00 0.00 -0.14 0.00 0.00 0.12 0.00 0.00 -0.20 -0.14 0.10 0.00 0.21 0.08 0.00 -0.05 0.22 0.00 0.12 -0.21 0.00 -0.01 -0.28 0.00 -0.04 -0.27 0.00 -0.04 -0.19 0.00 -0.01 -0.26 0.00 -0.02 -0.29 0.00 0.04 -0.14 0.01 -0.14 -0.13 -0.01 -0.09 -0.17 0.00 -0.04 -0.06 0.00 0.05 -0.03 0.01 -0.14 -0.02 -0.01 -0.05 0.03 0.00 0.08 -0.06 0.00 -0.07 -0.28 0.00 0.11 -0.18 0.01 -0.21 -0.17 -0.02 -0.18 -0.19 0.00 0.12 0.01 0.02 -0.21 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.22 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 -0.37 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 -0.34 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 -0.49 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 -0.46 0.00 0.00 0.17 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.37 0.00 0.00 0.56 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 0.04 0.00 0.00 -0.19 0.00 0.01 -0.37 0.00 0.00 -0.15 0.00 0.00 0.27 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 0.30 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