Gaussian 09 GINC-KIMIK2080 CBGUSER 000292962 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.88886999999994 0 1 AuxInfo=1/0/N:12,9,8,6,11,7,10,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:17I2BrO1ONC3C3C3C3C3C3CHHHHH/rB:;;s1;s3s4;;s5;s6s7;s6;s1s7;s2s9s10;s6;s8;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29493.inp" -scrdir="/scratch/" chk=000292962.chk nprocshared=4 mem=3GB #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 000292962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 6 6 6 7 7 8 9 9 10 12 12 12 4 10 11 5 5 7 8 9 12 8 10 13 11 14 11 15 16 17 2.0912 2.1426 1.9036 1.2084 1.2468 1.4877 1.4062 1.4049 1.4905 1.393 1.4072 1.0941 1.4026 1.094 1.389 1.0995 1.1002 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 3 3 4 8 8 9 5 5 8 6 6 7 6 6 11 1 1 7 2 2 9 6 6 6 15 15 16 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 5 4 7 7 9 12 12 8 10 10 7 13 13 11 14 14 7 11 11 9 10 10 15 16 17 16 17 17 72.69 127.1243 129.4362 120.7913 109.7725 119.5048 120.0457 120.4455 122.4721 115.1512 122.3767 118.6639 121.3088 120.0273 120.7454 119.4245 119.8302 115.262 126.3197 118.4182 117.8387 121.8703 120.291 112.7585 112.4097 110.8725 106.6342 106.9149 106.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 1 1 3 3 4 4 9 9 12 12 8 8 12 12 8 8 8 9 9 9 5 5 10 10 5 5 8 8 6 6 14 14 1 1 7 7 1 1 1 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 4 10 10 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 7 11 3 7 8 10 8 10 7 13 7 13 11 14 11 14 15 16 17 15 16 17 6 13 6 13 1 11 1 11 2 10 2 10 2 9 2 9 0.0182 -0.0054 179.9801 179.9697 -0.0243 0.0213 -179.9783 -179.9841 0.0163 -0.1092 179.849 -179.3784 0.5798 0.1035 -179.8648 179.3697 -0.5987 -155.0388 -34.4562 85.1172 25.699 146.2815 -94.145 -179.9456 0.0957 0.054 -179.9047 -0.0038 -179.9905 179.9966 0.0099 179.9469 -0.039 -0.0849 179.9292 0.0118 179.9971 179.9969 -0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16168 LenC2= 3131 LenP2D= 11278. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 5.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.01171 0.01455 0.01553 0.01784 0.01898 0.02033 0.02040 0.02096 0.02133 0.02158 0.03490 0.05702 0.07187 0.07327 0.14002 0.15444 0.15921 0.16000 0.16009 0.16012 0.17902 0.20004 0.22634 0.23533 0.24026 0.25002 0.25029 0.25313 0.26118 0.33413 0.33478 0.33661 0.33741 0.34151 0.34357 0.37159 0.41251 0.43806 0.44540 0.45320 0.46728 0.50175 0.67375 0.96654 RFO step: Lambda=-1.45586235D-06. 1 2 0.00057159 0.00000025 0.00000110 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 5.69264 4.04338 3.70173 2.44434 2.42467 2.84085 2.65965 2.67254 2.86396 2.67342 2.70196 2.06521 2.66565 2.06733 2.69228 2.08485 2.08512 2.09155 1.17195 1.81180 2.15143 2.04372 2.08804 2.05416 2.11692 2.11201 1.99108 2.16621 2.12589 2.11851 2.11502 2.04966 2.11262 2.09199 2.07858 2.18678 2.07574 2.02066 2.00669 2.14198 2.13451 1.94769 1.94440 1.93338 1.88800 1.87482 1.87234 0.00307 -0.00103 -3.14103 3.13752 -0.00444 0.00087 -3.13734 -3.14037 0.00460 0.00672 -3.13529 -3.11986 0.02130 -0.00674 3.13535 3.11990 -0.02121 -2.70668 -0.59431 1.48846 0.45042 2.56278 -1.63764 3.14081 -0.00037 -0.00407 3.13793 -0.00095 3.13910 -3.13892 0.00114 -3.14145 0.00412 -0.00034 -3.13796 0.00167 3.13898 -3.13848 -0.00118 0.00000 0.00000 0.00002 0.00008 0.00052 -0.00011 0.00004 -0.00004 0.00003 -0.00022 -0.00018 0.00006 0.00009 0.00001 0.00013 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00028 -0.00020 -0.00008 -0.00010 0.00006 0.00003 -0.00031 -0.00001 0.00032 -0.00006 0.00007 -0.00001 0.00005 0.00000 -0.00005 0.00017 0.00008 -0.00025 -0.00015 0.00012 0.00003 -0.00005 -0.00003 -0.00003 0.00005 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 -0.00029 -0.00009 0.00015 0.00021 0.00061 -0.00117 -0.00012 0.00006 -0.00003 0.00016 0.00011 0.00002 -0.00007 -0.00001 0.00009 -0.00003 -0.00003 -0.00003 -0.00008 -0.00022 -0.00032 0.00003 0.00028 -0.00006 0.00008 -0.00003 0.00014 -0.00015 0.00001 0.00010 0.00019 -0.00028 -0.00005 0.00008 -0.00003 0.00016 0.00006 -0.00022 -0.00017 -0.00005 0.00022 -0.00005 -0.00002 -0.00010 0.00007 0.00007 0.00004 -0.00002 0.00003 0.00003 0.00040 0.00001 -0.00034 -0.00036 0.00003 0.00001 -0.00004 0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00019 -0.00016 -0.00018 -0.00021 -0.00017 -0.00020 0.00004 0.00000 0.00006 0.00002 -0.00004 -0.00004 -0.00006 -0.00006 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00004 0.00002 0.00004 -0.00066 -0.00015 -0.00003 0.00000 0.00032 0.00081 0.00023 -0.00017 0.00015 -0.00050 -0.00051 0.00010 0.00027 0.00003 0.00021 -0.00002 -0.00002 -0.00005 -0.00018 0.00055 0.00077 -0.00011 -0.00066 -0.00034 0.00022 0.00012 -0.00087 -0.00022 0.00109 -0.00033 0.00018 0.00015 0.00032 -0.00003 -0.00029 0.00050 0.00026 -0.00076 -0.00052 0.00050 0.00002 -0.00027 -0.00019 -0.00016 0.00031 0.00017 0.00018 0.00093 -0.00055 -0.00039 -0.00083 -0.00114 0.00068 0.00064 0.00098 0.00094 0.00007 0.00017 0.00006 0.00015 -0.00003 -0.00014 -0.00002 -0.00012 0.00056 0.00064 0.00063 0.00055 0.00063 0.00062 -0.00010 -0.00019 -0.00006 -0.00015 0.00020 0.00004 0.00016 0.00000 0.00001 -0.00002 0.00011 0.00008 -0.00014 -0.00011 0.00001 0.00004 -0.00095 -0.00024 0.00012 0.00021 0.00093 -0.00036 0.00011 -0.00011 0.00012 -0.00035 -0.00040 0.00012 0.00020 0.00003 0.00030 -0.00005 -0.00005 -0.00007 -0.00026 0.00033 0.00046 -0.00008 -0.00038 -0.00039 0.00030 0.00010 -0.00073 -0.00036 0.00109 -0.00023 0.00037 -0.00014 0.00027 0.00005 -0.00032 0.00066 0.00032 -0.00098 -0.00070 0.00045 0.00024 -0.00032 -0.00022 -0.00026 0.00038 0.00024 0.00022 0.00091 -0.00052 -0.00036 -0.00043 -0.00113 0.00035 0.00029 0.00101 0.00095 0.00004 0.00017 0.00001 0.00014 -0.00002 -0.00016 0.00001 -0.00013 0.00037 0.00049 0.00045 0.00034 0.00046 0.00042 -0.00005 -0.00018 0.00000 -0.00013 0.00016 0.00000 0.00010 -0.00006 0.00002 -0.00003 0.00015 0.00010 -0.00012 -0.00007 0.00002 0.00008 5.69169 4.04315 3.70185 2.44454 2.42561 2.84049 2.65976 2.67244 2.86408 2.67307 2.70155 2.06532 2.66585 2.06735 2.69258 2.08481 2.08508 2.09148 1.17169 1.81213 2.15188 2.04364 2.08766 2.05377 2.11721 2.11210 1.99035 2.16584 2.12699 2.11828 2.11539 2.04952 2.11289 2.09204 2.07826 2.18744 2.07606 2.01968 2.00599 2.14244 2.13475 1.94736 1.94419 1.93312 1.88838 1.87506 1.87256 0.00398 -0.00154 -3.14139 3.13710 -0.00557 0.00122 -3.13705 -3.13936 0.00555 0.00676 -3.13512 -3.11986 0.02145 -0.00676 3.13519 3.11991 -0.02133 -2.70631 -0.59383 1.48891 0.45076 2.56324 -1.63721 3.14076 -0.00056 -0.00407 3.13780 -0.00080 3.13910 -3.13882 0.00108 -3.14143 0.00409 -0.00019 -3.13786 0.00155 3.13891 -3.13846 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000518 0.000103 0.002189 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.261760e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 6 6 6 7 7 8 9 9 10 12 12 12 4 10 11 5 5 7 8 9 12 8 10 13 11 14 11 15 16 17 3.0124 2.1397 1.9589 1.2935 1.2831 1.5033 1.4074 1.4142 1.5155 1.4147 1.4298 1.0929 1.4106 1.094 1.4247 1.1033 1.1034 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 1 3 3 4 8 8 9 5 5 8 6 6 7 6 6 11 1 1 7 2 2 9 6 6 6 15 15 16 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 5 4 7 7 9 12 12 8 10 10 7 13 13 11 14 14 7 11 11 9 10 10 15 16 17 16 17 17 67.1477 103.8083 123.2677 117.0965 119.6357 117.695 121.2903 121.009 114.0806 124.1145 121.8046 121.3816 121.1815 117.4369 121.0442 119.8622 119.0936 125.2933 118.9313 115.7754 114.9748 122.7267 122.2981 111.5942 111.4061 110.7743 108.1745 107.4193 107.2774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 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 10 4 4 1 1 3 3 4 4 9 9 12 12 8 8 12 12 8 8 8 9 9 9 5 5 10 10 5 5 8 8 6 6 14 14 1 1 7 1 1 1 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 4 10 10 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 7 11 3 7 8 10 8 10 7 13 7 13 11 14 11 14 15 16 17 15 16 17 6 13 6 13 1 11 1 11 2 10 2 10 2 9 2 0.176 -0.0588 -179.968 179.7668 -0.2546 0.05 -179.7564 -179.9299 0.2636 0.3853 -179.639 -178.7551 1.2206 -0.386 179.6421 178.757 -1.215 -155.0811 -34.0517 85.2822 25.8069 146.8363 -93.8297 179.9552 -0.0214 -0.2333 179.7901 -0.0546 179.8572 -179.8467 0.0651 -179.9918 0.2361 -0.0196 -179.7917 0.0958 179.8502 -179.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.88886999999994 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 I 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.04749 0.97738 0.97176 0.78017 1.00998 0.70406 0.40468 0.77707 0.03142 0.03074 0.01891 1.21452 0.79750 1.30357 1.00627 1.35354 0.45933 0.21050 0.53650 0.01371 0.01162 0.01775 1.13261 0.85889 0.98605 0.90236 1.29851 1.00157 1.04641 0.36835 0.20999 0.34054 1.13275 0.85861 0.98597 0.92645 1.28447 0.97308 1.09746 0.41752 0.14738 0.41985 1.15945 0.83056 0.89347 0.57211 1.03666 0.95505 0.99619 0.18773 0.01578 0.28408 1.17439 0.81402 0.76328 0.35330 0.91891 0.91918 0.75242 -0.24998 -0.19393 0.20972 1.17434 0.81390 0.76521 0.33853 0.79062 0.94903 0.85713 -0.03659 -0.43530 0.20979 1.17432 0.81399 0.75088 0.56927 0.92290 0.94613 0.76874 0.16295 0.21049 0.21594 1.17438 0.81393 0.75631 0.54908 0.94905 0.90770 0.76313 0.23565 0.03743 0.20808 1.17442 0.81385 0.73051 0.76650 0.90779 0.87002 0.79148 0.13613 0.00136 0.27512 1.17443 0.81393 0.74202 0.70279 0.92193 0.83014 0.81948 -0.02682 -0.04668 0.25157 1.17414 0.81432 0.72351 0.73052 0.91696 0.90301 0.93534 0.20381 0.18095 0.22985 0.50758 0.20254 0.51135 0.22098 0.51078 0.25455 0.50986 0.25222 0.50704 0.24400 -4.1618 2.7761 -0.0541 5.0031 -95.4283 -91.8795 -93.2701 -6.6972 0.1186 -0.1134 -1.9023 1.6465 0.2559 -6.6972 0.1186 -0.1134 -60.0705 184.6520 -0.3733 -12.6057 55.5489 0.4198 3.3806 62.2361 0.2372 0.5089 -2065.8447 -2088.7771 -125.3327 33.0738 -2.1253 38.1507 -0.1110 3.6403 -5.3460 -672.0393 -357.3152 -390.7852 -1.8978 1.6161 25.1933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.88886999999994 AuxInfo=1/0/N:12,9,8,6,11,7,10,2,1,5,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:17IBrO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;s3s4;;s5;s6s7;s6;s1s7;s2s9s10;s6;s8;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.525976 0.000000 4.838156 6.652628 0.000000 3.012417 5.792976 2.267206 0.000000 3.544855 5.571271 1.293488 1.283082 0.000000 5.038911 4.210415 4.078223 4.856572 3.774743 0.000000 3.187108 4.273277 2.388404 2.411190 1.503310 2.460881 0.000000 4.509318 4.750023 2.673388 3.628235 2.448851 1.407428 1.414711 0.000000 4.440799 2.856625 4.948577 5.124858 4.298996 1.414250 2.801775 2.414775 0.000000 2.139666 2.980687 3.719010 2.940486 2.591398 2.901190 1.429814 2.485533 2.483380 0.000000 3.091485 1.958870 4.801637 4.351507 3.841210 2.459162 2.417789 2.796083 1.410601 1.424692 0.000000 6.553869 5.386234 4.982211 6.173200 4.990115 1.515543 3.854328 2.548214 2.550564 4.416587 3.850670 0.000000 5.335972 5.842838 2.224833 3.844963 2.563457 2.183558 2.149542 1.092860 3.421052 3.451533 3.888058 2.783883 0.000000 5.250010 2.888379 6.012340 6.202146 5.392847 2.176606 3.895565 3.412595 1.093982 3.460774 2.165015 2.762122 4.339663 0.000000 7.022291 5.325917 5.959566 6.993215 5.865623 2.178248 4.616379 3.431139 2.702976 4.933145 4.098196 1.103256 3.795403 2.492970 0.000000 7.055197 6.245302 4.766574 6.264542 5.019654 2.176011 4.123197 2.733670 3.408093 4.934770 4.593967 1.103399 2.578843 3.732433 1.787195 0.000000 7.012150 5.841418 5.306687 6.567555 5.384589 2.170664 4.323882 3.045897 3.108035 4.909074 4.362968 1.106798 3.164459 3.246458 1.781366 1.779861 0.000000 0.4522745 0.4272440 0.2200087 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 131 131 131 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3240 NPrTT= 16168 LenC2= 3127 LenP2D= 11175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 5.82D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -498.652838984559 -498.737402956557 -0.084563971998 -498.708647332571 0.028755623986 -498.038111784503 0.670535548068 -498.885126179841 -0.847014395338 -498.754320504823 0.130805675017 -498.918609573679 -0.164289068856 -498.945433995941 -0.026824422262 -498.951252344883 -0.005818348942 -498.951645367700 -0.000393022817 -498.951678003704 -0.000032636005 -498.951680144762 -0.000002141058 -498.951680590683 -0.000000445921 -498.951680611936 -0.000000021252 -498.951680623644 -0.000000011709 -498.951680624188 -0.000000000544 -498.951680624239 -0.000000000051 -498.951680624254 -0.000000000014 -498.951680624248 0.000000000006 -498.951680624 19 4.811528717638e+02 -2.386417174330e+03 7.906423537216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779723. IVT= 72440 IEndB= 72440 NGot= 402653184 MDV= 364049714 LenX= 364049714 LenY= 364031849 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.63738608e+00 1.09221532e+00 -2.12945761e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 35 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.060667169 -0.136955562 -0.000317705 -0.008498354 -0.017250188 -0.000004191 0.045787335 0.090679648 0.000251797 0.104741644 0.045860432 -0.000080660 -0.085949579 -0.009641685 0.000229240 0.004115487 0.004828762 0.001317652 -0.003171807 -0.001639398 -0.000590152 0.003412182 0.010353361 0.000271101 -0.005177397 -0.002356710 0.000197458 0.021290955 0.001472508 0.000136007 -0.005428836 0.002830382 -0.000487059 -0.009998236 0.011854570 0.000286248 0.000227992 0.000150684 0.000318249 -0.000132308 -0.000727067 0.000258758 -0.002252957 -0.002424729 0.000481487 0.002477652 0.001576259 0.000690127 -0.000776603 0.001388733 -0.002958358 0.136955562 0.032735856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.049918606177 -499.050069438489 -0.000150832312 -499.050044662030 0.000024776459 -499.050071965578 -0.000027303548 -499.050071956734 0.000000008844 -499.050072548101 -0.000000591367 -499.050072568915 -0.000000020815 -499.050072569256 -0.000000000341 -499.050072569326 -0.000000000070 -499.050072569342 -0.000000000016 -499.050072569350 -0.000000000008 -499.050072569 11 4.800124862641e+02 -2.351871189351e+03 7.743080148133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779723. IVT= 72440 IEndB= 72440 NGot= 402653184 MDV= 364049714 LenX= 364049714 LenY= 364031849 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= 8778 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 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 -18.812287 -18.807480 -14.222581 -10.000844 -10.000727 -10.000273 -9.960907 -9.953809 -9.947730 -9.921685 -1.122029 -0.965307 -0.845289 -0.787297 -0.763404 -0.721663 -0.682172 -0.660377 -0.633218 -0.568872 -0.548698 -0.495127 -0.479512 -0.479049 -0.466015 -0.442009 -0.413419 -0.407335 -0.391488 -0.378068 -0.371981 -0.357546 -0.342862 -0.305267 -0.288602 -0.287554 -0.275868 -0.270241 -0.256701 -0.254053 -0.235911 -0.219775 -0.147770 -0.103668 -0.081590 -0.066696 -0.054916 0.022248 0.033280 0.036687 0.045477 0.048348 0.055895 0.066272 0.068629 0.082534 0.104056 0.125249 0.132151 0.144365 0.153211 0.166055 0.170879 0.190158 0.210964 0.221663 0.224791 0.244773 0.261408 0.269594 0.307402 0.318528 0.324855 0.334426 0.343856 0.347157 0.359627 0.363779 0.378495 0.387205 0.389581 0.399665 0.405755 0.439323 0.449046 0.455900 0.472613 0.478790 0.504778 0.529360 0.531311 0.567883 0.587457 0.598703 0.626298 0.648005 0.669174 0.692784 0.723459 0.730156 0.763560 0.774544 0.828451 0.865214 0.883002 0.901272 0.937654 0.960456 1.016693 1.032729 1.065171 1.080799 1.113925 1.186187 1.223992 1.256377 1.342470 1.380460 1.570694 1.747241 7.733139 13.872797 22.232027 22.501381 22.521096 22.597646 22.629195 22.646341 22.751032 31.327787 41.446701 41.548779 29.116253 29.116629 22.047049 15.956251 15.956823 15.957274 15.955712 15.953573 15.952851 15.955824 2.502833 2.818929 1.456507 1.073211 1.608872 1.316147 1.086226 1.843124 1.132671 1.515781 2.005081 1.936851 1.512940 1.700298 1.391392 2.370094 1.186204 0.948778 1.214569 1.167868 1.002979 1.307228 1.251092 0.996084 1.028392 1.163456 2.199470 1.774306 2.152757 1.064120 0.893395 1.416349 2.402578 1.304569 1.470003 1.832021 1.533288 0.505397 0.366498 0.250500 1.185451 1.753592 0.801836 1.061903 0.841690 1.000517 1.080974 1.446929 1.719175 1.224218 1.384031 2.414514 2.130645 1.183642 1.194905 1.491884 1.542311 1.628579 1.209645 1.302177 2.087331 1.415338 2.150748 1.481562 1.348855 1.473478 2.307239 2.088366 2.106019 1.852537 1.919129 1.940859 1.542061 1.382548 1.198675 1.690535 2.104250 1.929691 2.114857 2.624253 2.009288 2.390139 2.961227 2.404801 2.070336 2.370272 2.608452 2.375585 2.288778 2.170720 1.192061 2.367323 2.229057 2.900387 2.599070 2.761738 2.646465 2.984110 2.790346 2.704597 2.691628 2.654401 2.437245 2.300671 2.568374 2.613175 3.375572 3.449361 4.822560 5.353449 3.427096 2.995394 57.397985 57.391437 57.404876 57.390023 57.389445 57.367994 57.371459 80.066330 105.851158 105.837975 4.800124862641D+02 PT948.300S 2018-04-24T11:43:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I Br O O N C C C C C C C H H H H H 0.246346 0.075178 -0.145285 -0.243533 0.068914 0.538690 0.573344 -0.535608 -0.394748 -0.467188 -0.182799 -0.812411 0.289885 0.267664 0.234673 0.237912 0.248965 0.00000 -10.00027 -9.96091 -9.95381 -9.94773 -9.92168 -1.12203 -0.96531 -0.84529 -0.78730 -0.76340 -0.72166 -0.68217 -0.66038 -0.63322 -0.56887 -0.54870 -0.49513 -0.47951 -0.47905 -0.46601 -0.44201 -0.41342 -0.40733 -0.39149 -0.37807 -0.37198 -0.35755 -0.34286 -0.30527 -0.28860 -0.28755 -0.27587 -0.27024 -0.25670 -0.25405 -0.23591 -0.21978 -0.14777 -0.10367 -0.08159 -0.06670 -0.05492 0.02225 0.03328 0.03669 0.04548 0.04835 0.05589 0.06627 0.06863 0.08253 0.10406 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125 126 127 128 129 130 131 132 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 -18.81229 -18.80748 -14.22258 -10.00084 -10.00073 -10.00027 -9.96091 -9.95381 -9.94773 -9.92168 -1.12203 -0.96531 -0.84529 -0.78730 -0.76340 -0.72166 -0.68217 -0.66038 -0.63322 -0.56887 -0.54870 -0.49513 -0.47951 -0.47905 -0.46601 -0.44201 -0.41342 -0.40733 -0.39149 -0.37807 -0.37198 -0.35755 -0.34286 -0.30527 -0.28860 -0.28755 -0.27587 -0.27024 -0.25670 -0.25405 -0.23591 -0.21978 -0.14777 -0.10367 -0.08159 -0.06670 -0.05492 0.02225 0.03328 0.03669 0.04548 0.04835 0.05589 0.06627 0.06863 0.08253 0.10406 0.12525 0.13215 0.14437 0.15321 0.16605 0.17088 0.19016 0.21096 0.22166 0.22479 0.24477 0.26141 0.26959 0.30740 0.31853 0.32485 0.33443 0.34386 0.34716 0.35963 0.36378 0.37849 0.38721 0.38958 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-0.00542 -0.00176 0.04270 -0.02534 -0.00289 0.00413 -0.04534 -0.08723 -0.10655 -0.03565 -0.02275 -0.01972 0.00956 -0.02881 -0.06102 -0.01724 -0.03019 0.02381 0.01004 -0.02223 -0.03112 0.01264 0.02897 0.03001 0.01597 -0.00940 0.04253 -0.02926 -0.02061 -0.02518 0.01373 -0.01949 -0.00094 -0.05279 -0.02726 0.05783 0.00660 0.03479 -0.00046 -0.12518 -0.03223 -0.01144 0.08236 -0.03808 0.00119 -0.15894 -0.03595 -0.08704 -0.01310 -0.00313 -0.14946 0.32704 0.17474 0.06620 -0.41856 -0.21908 -0.19203 0.26749 0.81468 0.41931 0.48357 0.21602 -0.65656 0.46384 0.05720 0.06128 0.00560 -0.06514 0.04749 0.02511 0.02018 0.00667 -0.00157 0.00552 0.00055 -0.00135 0.00295 0.00119 0.00085 -0.00359 -0.00011 0.00008 0.00002 0.00033 0.00029 0.00060 0.00040 0.00074 0.00056 0.00319 -0.00072 -0.00128 -0.01513 0.00449 -0.00364 0.00706 0.00357 -0.00988 -0.01775 0.01963 -0.03289 0.01457 -0.00199 -0.00369 0.01154 -0.01332 0.00310 -0.12195 0.03506 0.01250 0.09438 -0.00491 0.02838 -0.03699 0.00247 -0.08004 0.04487 0.00252 -0.00059 -0.02045 0.06917 0.00106 -0.00273 -0.00778 -0.13934 -0.09505 0.02054 -0.11300 0.18992 -0.00618 0.13956 0.06075 -0.12322 -0.35765 0.31692 -0.56127 -0.44031 0.03753 -0.55851 -1.12642 -1.70623 -0.54892 -0.27253 -0.27218 0.01544 0.04307 -0.10582 -0.14848 -0.01333 0.13842 0.00879 -0.18547 -0.57535 -0.04153 0.06312 0.23822 -0.32181 0.50950 -0.01419 -0.50705 0.06519 -0.19653 -0.10224 0.06279 -0.18966 -0.39039 0.13969 0.04888 -0.08050 0.17053 0.16320 -0.35211 0.09837 -0.20944 0.35722 -0.09610 0.09775 -0.53256 -0.10748 -0.14563 -0.02665 0.09262 0.08929 -1.01454 -1.18850 -0.13803 0.56633 0.50490 0.66314 -0.40543 -1.55530 -0.81314 -1.06142 0.03483 0.54132 -0.58782 0.01125 0.05341 0.08058 0.19995 -0.09504 -0.13036 -0.06793 -0.04999 0.01532 -0.11145 -0.02115 -0.00823 0.02566 -0.00022 -0.00118 0.01581 1 I 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 I 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03938 0.96963 0.98194 0.77809 1.04664 0.65775 0.41250 0.82324 0.01565 0.01684 0.02408 1.21640 0.78672 1.26884 1.02258 1.35702 0.44667 0.24005 0.54819 0.00689 0.01007 0.01764 1.13276 0.85882 0.99118 0.93155 1.34304 0.89668 1.04730 0.43486 0.19480 0.37427 1.13278 0.85876 0.99330 0.93945 1.13998 1.11161 1.03036 0.31476 0.29297 0.36485 1.15967 0.83047 0.89466 0.64627 0.99382 0.94585 0.96554 0.16866 0.05812 0.31202 1.17442 0.81401 0.76104 0.38181 0.91761 0.91001 0.74730 -0.22996 -0.19184 0.21000 1.17440 0.81394 0.76332 0.38560 0.78163 0.92817 0.85162 -0.05521 -0.36075 0.20674 1.17436 0.81395 0.75281 0.60116 0.92557 0.94553 0.75246 0.12200 0.22077 0.21536 1.17440 0.81394 0.75762 0.55303 0.94878 0.90322 0.75763 0.22623 0.00444 0.21159 1.17449 0.81398 0.72952 0.79236 0.87412 0.84668 0.80846 0.15456 0.05219 0.27156 1.17453 0.81396 0.74620 0.66164 0.89476 0.80709 0.82112 -0.10218 0.00178 0.25653 1.17418 0.81434 0.72331 0.73504 0.91199 0.89272 0.93372 0.20316 0.17703 0.22835 0.50423 0.19345 0.51108 0.21945 0.50911 0.25911 0.50809 0.25260 0.50505 0.24599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I Br O O N C C C C C C C H H H H H 0.234276 0.078938 -0.205268 -0.178815 0.024909 0.505609 0.510545 -0.523959 -0.350900 -0.517914 -0.075427 -0.793828 0.302321 0.269471 0.231778 0.239303 0.248963 0.00000 -1.91793904e+00 4.22011576e-01 -2.20171641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8749 1.0726 -0.0560 4.9918 -97.5720 -87.6122 -93.7747 -9.4454 0.1118 -0.1298 -4.5857 5.3741 -0.7884 -9.4454 0.1118 -0.1298 -46.4851 171.8049 -0.0858 -2.3733 55.5718 0.5080 9.8351 67.7531 0.0865 0.6675 -2070.2539 -2262.3608 -126.2014 -42.0088 -1.7306 -66.2453 -1.5039 4.2843 -7.1261 -706.0401 -356.9945 -436.0895 -2.9318 1.8824 2.5780 0 -499.0500726 5.544E-9 1.562E-4 -3.4093228,3.9954984,-0.5861757,-7.022456,0.0830848,-0.0965066 C01 [X(C7H5Br1I1N1O2)] -1.917939 0.4220116 -0.0220172 @ -0.000033959 -0.000027332 0.000014085 -0.000085508 0.000021505 -0.000002815 -0.000169868 0.000113130 -0.000009924 0.000247648 -0.000482238 -0.000056187 -0.000200448 0.000379099 0.000097826 -0.000096820 -0.000024719 0.000001939 -0.000540260 -0.000093868 -0.000027237 0.000319573 -0.000063875 -0.000008010 -0.000003230 0.000097297 -0.000012268 0.000487658 0.000010311 -0.000014501 0.000009095 0.000006199 0.000004606 -0.000091098 0.000127976 0.000003712 0.000066834 0.000036289 0.000008980 -0.000005184 -0.000018963 0.000003593 0.000030927 -0.000032155 -0.000001692 0.000036877 -0.000021567 -0.000010014 0.000027764 -0.000027089 0.000007907 336.88886999999994 AuxInfo=1/0/N:12,9,8,6,11,7,10,2,1,5,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:17IBrO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;s3s4;;s5;s6s7;s6;s1s7;s2s9s10;s6;s8;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292962 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5BrINO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.88886999999994 0 1 AuxInfo=1/0/N:12,9,8,6,11,7,10,2,1,5,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:17IBrO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;s3s4;;s5;s6s7;s6;s1s7;s2s9s10;s6;s8;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29999.inp" -scrdir="/scratch/" chk=000292962-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 000292962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000535 0.000158 0.147619 0.041584 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.687498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.5006127768 132 298 132 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.88886999999994 AuxInfo=1/0/N:12,9,8,6,11,7,10,2,1,5,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:17IBrO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;s3s4;;s5;s6s7;s6;s1s7;s2s9s10;s6;s8;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.525976 0.000000 4.838157 6.652629 0.000000 3.012418 5.792976 2.267206 0.000000 3.544855 5.571271 1.293488 1.283082 0.000000 5.038911 4.210415 4.078223 4.856572 3.774743 0.000000 3.187108 4.273277 2.388404 2.411190 1.503311 2.460880 0.000000 4.509318 4.750023 2.673388 3.628235 2.448850 1.407428 1.414710 0.000000 4.440799 2.856625 4.948578 5.124858 4.298995 1.414250 2.801774 2.414775 0.000000 2.139666 2.980688 3.719009 2.940486 2.591397 2.901190 1.429813 2.485533 2.483380 0.000000 3.091485 1.958871 4.801637 4.351508 3.841210 2.459161 2.417789 2.796082 1.410600 1.424693 0.000000 6.553869 5.386234 4.982212 6.173200 4.990115 1.515544 3.854328 2.548215 2.550564 4.416587 3.850670 0.000000 5.335972 5.842839 2.224833 3.844962 2.563457 2.183558 2.149542 1.092861 3.421053 3.451533 3.888059 2.783884 0.000000 5.250010 2.888379 6.012340 6.202146 5.392847 2.176606 3.895564 3.412595 1.093983 3.460774 2.165015 2.762121 4.339664 0.000000 7.022292 5.325918 5.959566 6.993216 5.865623 2.178248 4.616379 3.431140 2.702977 4.933145 4.098196 1.103255 3.795404 2.492971 0.000000 7.055197 6.245302 4.766574 6.264542 5.019654 2.176011 4.123197 2.733671 3.408094 4.934770 4.593967 1.103400 2.578844 3.732434 1.787195 0.000000 7.012150 5.841418 5.306688 6.567555 5.384589 2.170664 4.323882 3.045898 3.108035 4.909075 4.362967 1.106799 3.164460 3.246459 1.781367 1.779862 0.000000 C7H5BrINO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.88886999999994 AuxInfo=1/0/N:12,9,8,6,11,7,10,2,1,5,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:17IBrO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;s3s4;;s5;s6s7;s6;s1s7;s2s9s10;s6;s8;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.4522745 0.4272440 0.2200087 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= 3240 NPrTT= 16168 LenC2= 3127 LenP2D= 11175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 5.82D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -498.734846418780 -498.835917044165 -0.101070625385 -498.906947954677 -0.071030910512 -496.289330093153 2.617617861524 -498.594997159093 -2.305667065939 -499.013430086298 -0.418432927206 -498.971637478719 0.041792607580 -499.039910663617 -0.068273184899 -499.045231327469 -0.005320663851 -499.049945810407 -0.004714482938 -499.050082391210 -0.000136580803 -499.050087342316 -0.000004951106 -499.050087725484 -0.000000383168 -499.050087766079 -0.000000040596 -499.050087770675 -0.000000004596 -499.050087771409 -0.000000000734 -499.050087771435 -0.000000000026 -499.050087771428 0.000000000007 -499.050087771 18 4.800124118014e+02 -2.351871120693e+03 7.743080083438e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779935. IVT= 72652 IEndB= 72652 NGot= 402653184 MDV= 364049502 LenX= 364049502 LenY= 364031637 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652878 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712654. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.00D-15 1.85D-09 XBig12= 6.10D+02 1.33D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.00D-15 1.85D-09 XBig12= 9.18D+02 1.03D+01. 51 vectors produced by pass 2 Test12= 7.00D-15 1.85D-09 XBig12= 2.70D+00 3.31D-01. 51 vectors produced by pass 3 Test12= 7.00D-15 1.85D-09 XBig12= 4.58D-03 7.82D-03. 44 vectors produced by pass 4 Test12= 7.00D-15 1.85D-09 XBig12= 9.39D-07 1.48D-04. 13 vectors produced by pass 5 Test12= 7.00D-15 1.85D-09 XBig12= 1.31D-10 1.80D-06. 2 vectors produced by pass 6 Test12= 7.00D-15 1.85D-09 XBig12= 4.05D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.997 -6.456 161.223 -0.380 0.316 49.913 440.241 -17.335 317.340 -0.168 0.473 72.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575.100S 2018-04-24T11:45:31.000+02:00 -18.81228 -18.80748 -14.22258 -10.00085 -10.00073 -10.00027 -9.96091 -9.95381 -9.94773 -9.92169 -1.12203 -0.96531 -0.84529 -0.78730 -0.76340 -0.72166 -0.68217 -0.66038 -0.63322 -0.56887 -0.54870 -0.49513 -0.47951 -0.47905 -0.46602 -0.44201 -0.41342 -0.40733 -0.39149 -0.37807 -0.37198 -0.35755 -0.34286 -0.30527 -0.28860 -0.28756 -0.27587 -0.27024 -0.25670 -0.25405 -0.23591 -0.21978 -0.14777 -0.10368 -0.08159 -0.06669 -0.05492 0.02226 0.03330 0.03667 0.04548 0.04835 0.05589 0.06628 0.06863 0.08254 0.10405 0.12525 0.13215 0.14436 0.15321 0.16605 0.17088 0.19015 0.21096 0.22166 0.22478 0.24478 0.26141 0.26962 0.30740 0.31852 0.32484 0.33442 0.34383 0.34715 0.35963 0.36377 0.37847 0.38719 0.38958 0.39965 0.40575 0.43931 0.44905 0.45593 0.47261 0.47879 0.50478 0.52937 0.53130 0.56790 0.58746 0.59870 0.62630 0.64804 0.66917 0.69278 0.72346 0.73016 0.76354 0.77456 0.82845 0.86521 0.88300 0.90127 0.93765 0.96046 1.01669 1.03274 1.06517 1.08081 1.11393 1.18627 1.22401 1.25639 1.34247 1.38046 1.57069 1.74725 7.73316 13.87277 22.23203 22.50138 22.52109 22.59764 22.62919 22.64634 22.75103 31.32779 41.44670 41.54878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I Br O O N C C C C C C C H H H H H 0.234173 0.078975 -0.205276 -0.178818 0.024906 0.505603 0.510515 -0.523979 -0.350887 -0.517822 -0.075381 -0.793855 0.302319 0.269470 0.231784 0.239307 0.248967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I Br O O N C C C C C C C 0.234173 0.078975 -0.205276 -0.178818 0.024906 0.505603 0.510515 -0.221660 -0.081417 -0.517822 -0.075381 -0.073797 0.00000 -5.26595436e-01 1.89196213e+00 2.81344141e-02 1.91996818e+02 -6.45578500e+00 1.61223366e+02 -3.79764485e-01 3.16450535e-01 4.99130775e+01 -56.0325 -27.6427 -3.6254 -0.0008 -0.0008 -0.0007 2.9891 9.2684 37.0622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.0163 -27.5332 37.0565 127.3751 141.4073 163.7125 173.4467 204.6401 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