Gaussian 09 GINC-KIMIK2019 CBGUSER 000184805 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 406.84119999999984 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,11,14,12,7,8,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s3s8;s2s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8218.inp" -scrdir="/scratch/" chk=000184805.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 5 6 6 7 7 8 9 9 10 11 12 13 15 15 16 16 17 17 18 11 13 12 14 7 9 8 10 8 11 12 10 15 16 13 14 14 17 19 18 20 18 21 22 1.89 1.8953 1.6977 1.7052 1.3896 1.4053 1.3882 1.4057 1.4163 1.3971 1.3948 1.4077 1.3932 1.3929 1.4097 1.4107 1.3979 1.4022 1.0898 1.4023 1.0896 1.3975 1.0906 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 7 8 5 5 8 6 6 7 5 5 10 6 6 9 1 1 7 3 3 8 2 2 11 4 4 12 9 9 17 10 10 18 15 15 18 16 16 17 5 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 18 18 18 9 10 8 11 11 7 12 12 10 15 15 9 16 16 7 13 13 8 14 14 11 14 14 12 13 13 17 19 19 18 20 20 18 21 21 17 22 22 114.3604 113.9877 122.4891 117.1118 120.3991 123.5699 116.2941 120.136 122.9184 116.1581 120.9235 122.6744 116.3124 121.0132 119.3402 121.2918 119.368 119.8173 120.8102 119.3724 118.958 120.8558 120.1861 117.3867 122.0749 120.5384 118.0621 120.162 121.7758 118.0289 120.2153 121.7559 120.9907 119.1097 119.8996 120.9816 119.1136 119.9049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 15 15 5 5 10 10 6 6 9 9 1 1 7 7 3 3 8 8 2 2 11 11 9 9 19 19 10 10 20 20 15 15 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 8 11 10 15 7 12 9 16 6 12 6 12 1 13 1 13 3 14 3 14 6 16 6 16 17 19 17 19 18 20 18 20 2 14 2 14 4 13 4 13 4 12 4 12 18 21 18 21 17 22 17 22 16 22 16 22 0.014 -179.9847 -0.0161 179.9867 -0.0109 179.9873 0.0088 -179.991 -0.0007 -179.9988 179.998 -0.0001 0.0067 179.9994 -179.9921 0.0006 0.0004 -179.9992 179.9986 -0.0009 0.0049 -179.9953 -179.998 0.0018 179.9952 -0.0032 -0.002 179.9996 179.9996 -0.0013 -0.0003 179.9988 -0.0026 179.9925 -179.9952 -0.0001 -0.0031 -179.9981 179.9965 0.0014 -0.0007 179.9941 -179.9957 -0.0009 0.0008 -179.9989 179.9992 -0.0005 -0.001 179.9987 179.9999 -0.0003 0.0007 -179.999 -179.9996 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 7503 NPrTT= 36943 LenC2= 6684 LenP2D= 21868. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.85D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01721 0.01868 0.01948 0.01951 0.01984 0.01990 0.02010 0.02023 0.02032 0.02037 0.02045 0.02079 0.02083 0.02094 0.02094 0.02095 0.02118 0.02130 0.02140 0.15913 0.16000 0.16000 0.16021 0.17255 0.18913 0.19303 0.22000 0.22763 0.24505 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25010 0.26062 0.28170 0.34744 0.34754 0.34833 0.34850 0.35214 0.35655 0.37498 0.40976 0.41179 0.41827 0.42934 0.43531 0.44557 0.44872 0.45372 0.45668 0.46143 0.46458 0.46621 0.47122 0.50891 0.51814 RFO step: Lambda=-7.15763245D-06. 1 2 0.00093425 0.00000080 0.00000057 0.00000002 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 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.66059 3.66411 3.39554 3.40144 2.66207 2.69421 2.66233 2.69336 2.67792 2.66456 2.65770 2.66855 2.64951 2.64947 2.68325 2.67610 2.67703 2.67310 2.06753 2.67323 2.06735 2.67353 2.06772 2.06773 2.03295 2.02868 2.12341 2.06081 2.09896 2.13422 2.05544 2.09353 2.12439 2.05403 2.10477 2.12271 2.05494 2.10553 2.05172 2.13826 2.09321 2.06684 2.12054 2.09581 2.10375 2.09165 2.08778 2.07633 2.10977 2.09708 2.07941 2.07566 2.12811 2.07898 2.07600 2.12820 2.09882 2.08533 2.09904 2.09886 2.08533 2.09900 0.00017 -3.14145 -0.00017 3.14145 -0.00015 3.14145 0.00015 -3.14146 -0.00001 3.14157 -3.14158 0.00000 0.00002 -3.14157 -3.14159 0.00001 -0.00002 3.14157 3.14158 -0.00001 0.00001 -3.14157 3.14158 0.00000 3.14157 -0.00002 -0.00001 3.14159 -3.14157 0.00001 0.00001 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00019 -0.00025 -0.00009 -0.00028 -0.00026 0.00017 -0.00042 0.00016 0.00010 0.00045 0.00037 -0.00044 0.00033 0.00037 0.00036 -0.00024 0.00053 0.00008 -0.00018 0.00006 -0.00017 -0.00056 0.00000 0.00000 -0.00004 -0.00006 -0.00002 -0.00001 0.00003 0.00007 0.00035 -0.00043 0.00000 0.00007 -0.00008 0.00005 0.00009 -0.00014 0.00005 -0.00041 0.00035 -0.00049 0.00002 0.00047 -0.00016 0.00071 -0.00055 -0.00018 0.00006 0.00012 0.00012 -0.00002 -0.00010 0.00014 -0.00004 -0.00010 -0.00002 0.00009 -0.00007 -0.00001 0.00009 -0.00008 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 0.00000 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 0.00000 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 0.00004 0.00016 -0.00036 -0.00028 0.00005 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00007 0.00001 0.00005 0.00004 0.00004 0.00019 0.00016 0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00010 0.00012 -0.00005 0.00004 0.00000 -0.00007 -0.00003 0.00010 -0.00004 0.00005 -0.00001 -0.00006 0.00006 0.00000 0.00010 -0.00008 -0.00003 0.00012 -0.00005 -0.00007 -0.00025 0.00018 0.00008 -0.00016 0.00023 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 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 0.00000 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 0.00000 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 -0.00102 -0.00169 0.00092 0.00013 -0.00066 0.00042 -0.00095 0.00035 0.00021 0.00100 0.00055 -0.00097 0.00059 0.00068 0.00074 -0.00106 0.00070 0.00008 -0.00050 0.00006 -0.00049 -0.00129 -0.00003 -0.00002 -0.00035 -0.00057 0.00000 -0.00015 0.00015 0.00048 0.00154 -0.00202 0.00012 0.00011 -0.00023 0.00032 0.00019 -0.00050 -0.00021 -0.00137 0.00158 -0.00226 0.00032 0.00194 0.00014 0.00214 -0.00229 -0.00014 -0.00049 0.00063 0.00049 -0.00005 -0.00044 0.00058 -0.00014 -0.00044 -0.00019 0.00060 -0.00041 -0.00015 0.00059 -0.00045 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00098 -0.00153 0.00056 -0.00015 -0.00061 0.00042 -0.00091 0.00036 0.00021 0.00100 0.00063 -0.00096 0.00064 0.00073 0.00078 -0.00087 0.00086 0.00011 -0.00050 0.00009 -0.00049 -0.00126 -0.00001 -0.00001 -0.00025 -0.00045 -0.00004 -0.00011 0.00015 0.00041 0.00151 -0.00192 0.00008 0.00016 -0.00024 0.00026 0.00024 -0.00050 -0.00011 -0.00145 0.00156 -0.00214 0.00027 0.00187 -0.00011 0.00232 -0.00221 -0.00030 -0.00026 0.00056 0.00051 -0.00005 -0.00046 0.00059 -0.00014 -0.00046 -0.00020 0.00061 -0.00041 -0.00015 0.00060 -0.00044 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.65961 3.66258 3.39610 3.40129 2.66146 2.69463 2.66142 2.69373 2.67813 2.66555 2.65833 2.66759 2.65015 2.65019 2.68404 2.67522 2.67788 2.67321 2.06703 2.67332 2.06686 2.67228 2.06770 2.06772 2.03270 2.02823 2.12337 2.06070 2.09911 2.13464 2.05694 2.09161 2.12447 2.05419 2.10452 2.12297 2.05519 2.10503 2.05162 2.13681 2.09476 2.06470 2.12081 2.09768 2.10364 2.09397 2.08557 2.07603 2.10951 2.09764 2.07992 2.07561 2.12765 2.07958 2.07586 2.12774 2.09862 2.08594 2.09863 2.09870 2.08593 2.09855 0.00014 -3.14147 -0.00014 3.14147 -0.00013 3.14147 0.00013 -3.14147 0.00000 3.14157 -3.14158 0.00000 0.00002 -3.14157 3.14159 0.00001 -0.00002 3.14157 3.14159 -0.00001 0.00000 -3.14157 3.14158 0.00000 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000706 0.000189 0.005287 0.000934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.342719e-06 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 5 5 6 6 7 7 8 9 9 10 11 12 13 15 15 16 16 17 17 18 11 13 12 14 7 9 8 10 8 11 12 10 15 16 13 14 14 17 19 18 20 18 21 22 1.9371 1.939 1.7968 1.8 1.4087 1.4257 1.4088 1.4253 1.4171 1.41 1.4064 1.4121 1.4021 1.402 1.4199 1.4161 1.4166 1.4145 1.0941 1.4146 1.094 1.4148 1.0942 1.0942 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-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 A38 7 8 5 5 8 6 6 7 5 5 10 6 6 9 1 1 7 3 3 8 2 2 11 4 4 12 9 9 17 10 10 18 15 15 18 16 16 17 5 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 18 18 18 9 10 8 11 11 7 12 12 10 15 15 9 16 16 7 13 13 8 14 14 11 14 14 12 13 13 17 19 19 18 20 20 18 21 21 17 22 22 116.4796 116.235 121.6625 118.076 120.2616 122.282 117.7679 119.9502 121.7187 117.687 120.5943 121.6223 117.7395 120.6381 117.555 122.513 119.9319 118.4211 121.4978 120.0811 120.536 119.8428 119.6211 118.9648 120.8811 120.1541 119.1415 118.9266 121.9318 119.1169 118.946 121.9371 120.2534 119.4804 120.2662 120.2557 119.4807 120.2636 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 15 15 5 5 10 10 6 6 9 9 1 1 7 7 3 3 8 8 2 2 11 11 9 9 19 19 10 10 20 20 15 15 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 8 11 10 15 7 12 9 16 6 12 6 12 1 13 1 13 3 14 3 14 6 16 6 16 17 19 17 19 18 20 18 20 2 14 2 14 4 13 4 13 4 12 4 12 18 21 18 21 17 22 17 22 16 22 16 0.0095 -179.9917 -0.0096 179.9917 -0.0086 179.9921 0.0085 -179.9922 -0.0005 179.9988 -179.9992 0.0 0.0014 -179.9985 180.0002 0.0004 -0.0013 179.9989 179.9994 -0.0004 0.0005 -179.9987 179.9992 0.0 179.9985 -0.0013 -0.0003 180.0 -179.9989 0.0009 0.0004 -179.9999 0.0 -180.0002 179.9998 -0.0004 0.0003 -179.9994 -179.9999 0.0004 0.0001 -180.0001 180.0003 0.0001 0.0003 -179.9998 -180.0 -0.0001 -0.0004 179.9997 179.9999 -0.0001 0.0001 180.0 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.84119999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,11,14,12,7,8,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s3s8;s2s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.309239 0.000000 6.410831 5.568967 0.000000 5.596181 3.280498 3.065147 0.000000 2.984899 5.227662 5.139128 5.891435 0.000000 5.316694 6.086997 2.862964 5.024213 2.930331 0.000000 2.848120 4.164855 3.997493 4.502247 1.389633 2.471257 0.000000 4.180023 4.700364 2.679954 3.967410 2.459903 1.388192 1.416256 0.000000 4.386298 6.475624 5.191394 6.621602 1.405266 2.468697 2.348791 2.731338 0.000000 5.343598 6.828591 4.267942 6.270740 2.471169 1.405717 2.744779 2.343026 1.407748 0.000000 1.889979 2.857687 4.521127 4.020835 2.377545 3.732931 1.397150 2.441384 3.627764 4.141790 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AuxInfo=1/0/N:17,18,15,16,9,10,13,11,14,12,7,8,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s3s8;s2s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446435 0.000000 6.561102 5.709450 0.000000 5.748570 3.308180 3.226874 0.000000 3.006788 5.338675 5.223335 6.031896 0.000000 5.343738 6.179526 2.936979 5.181072 2.908997 0.000000 2.875340 4.245847 4.086686 4.623447 1.408705 2.474986 0.000000 4.215879 4.771594 2.759001 4.092738 2.467457 1.408842 1.417094 0.000000 4.424260 6.617446 5.296152 6.807433 1.425715 2.477110 2.410006 2.789132 0.000000 5.390034 6.964183 4.358607 6.458914 2.478664 1.425267 2.796893 2.406552 1.412136 0.000000 1.937102 2.928037 4.626253 4.120567 2.417083 3.754751 1.410022 2.451577 3.699322 4.206895 0.000000 4.765643 4.244121 1.796841 2.777425 3.743915 2.410187 2.444604 1.406394 4.195516 3.690962 2.829810 0.000000 2.953860 1.938965 4.123677 2.804311 3.722207 4.240846 2.449962 2.832668 4.859961 5.062644 1.419915 2.455136 0.000000 4.266357 2.915497 2.809440 1.799963 4.231984 3.714551 2.823674 2.445380 5.052815 4.851930 2.451811 1.416129 1.416622 0.000000 5.129274 7.758084 6.649556 8.190147 2.419921 3.756753 3.685212 4.191185 1.402061 2.444436 4.836486 5.597560 6.107961 6.420379 0.000000 6.735763 8.345860 5.099803 7.600863 3.758261 2.420187 4.198928 3.683280 2.444950 1.402038 5.608922 4.829756 6.430236 6.100419 2.840222 0.000000 6.532789 9.027146 7.162309 9.126210 3.717620 4.234655 4.838639 5.036739 2.428640 2.809684 6.100189 6.411200 7.288598 7.416084 1.414543 2.453470 0.000000 7.223023 9.284635 6.498355 8.868631 4.235490 3.717503 5.042808 4.834925 2.810101 2.428374 6.421166 6.092248 7.425396 7.280304 2.453382 1.414612 1.414774 0.000000 4.792561 7.768473 7.431328 8.630037 2.611564 4.630346 4.011550 4.814305 2.155632 3.427089 4.927266 6.197493 6.298055 6.832170 1.094091 3.933973 2.198883 3.456543 0.000000 7.530411 8.780819 4.795159 7.616135 4.631997 2.612671 4.822960 4.012169 3.427488 2.155742 6.209567 4.923089 6.842296 6.291786 3.933875 1.093993 3.456560 2.198918 5.027364 0.000000 7.227810 9.929472 8.255326 10.185378 4.590811 5.328822 5.809383 6.104199 3.418645 3.903873 7.005283 7.488238 8.251825 8.456599 2.172921 3.445714 1.094190 2.181584 2.531811 4.366697 0.000000 8.314946 10.343398 7.211780 9.772097 5.329661 4.591080 6.110606 5.806562 3.904299 3.418468 7.498442 6.998361 8.466114 8.243989 3.445619 2.172993 2.181562 1.094198 4.366650 2.531923 2.517718 0.000000 0.3144402 0.1622768 0.1070370 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= 198 198 199 199 199 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 7503 NPrTT= 36943 LenC2= 6641 LenP2D= 21664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 2.30D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1555.78323072231 -1555.80391194360 -0.020681221297 -1555.90271410352 -0.098802159913 -1555.69970364016 0.203010463352 -1555.97140822920 -0.271704589034 -1555.98708347104 -0.015675241842 -1555.98802842058 -0.000944949540 -1555.98812484658 -0.000096425998 -1555.98812648789 -0.000001641311 -1555.98812729385 -0.000000805965 -1555.98812737196 -0.000000078111 -1555.98812739633 -0.000000024369 -1555.98812739687 -0.000000000533 -1555.98812739699 -0.000000000129 -1555.98812739702 -0.000000000024 -1555.98812739704 -0.000000000018 -1555.98812740 16 1.533783275597e+03 -6.491215753051e+03 1.984991797728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886323. IVT= 148374 IEndB= 148374 NGot= 939524096 MDV= 712072542 LenX= 712072542 LenY= 712029665 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.28422693e+00 -4.38884293e-02 1.58955189e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.005265098 -0.018535333 -0.000002221 -0.019014972 -0.004938687 0.000000884 0.004814724 0.050819961 0.000001183 -0.044918310 0.021943518 0.000005275 0.000387871 -0.003360132 0.000000167 0.002109278 0.002294437 -0.000004038 -0.005531805 0.004095475 -0.000001593 -0.008766829 -0.005451889 0.000000938 0.006150839 -0.002960959 -0.000001311 0.006138530 0.002848352 0.000000304 -0.002828221 0.009727372 0.000003928 -0.002544282 -0.041338089 -0.000004369 0.004113592 -0.004566013 0.000000015 0.026825946 -0.010443609 -0.000001520 0.002799974 0.000228180 -0.000001380 0.002761982 -0.000211101 -0.000000169 0.010111977 -0.010164812 0.000002134 0.010288207 0.009962897 0.000000451 -0.001734758 -0.002051158 -0.000000240 -0.001710628 0.002141118 0.000000350 0.002619936 -0.001026012 0.000000501 0.002661848 0.000986487 0.000000713 0.050819961 0.011852066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1556.00308652917 -1556.00317773195 -0.000091202780 -1556.00315536101 0.000022370941 -1556.00319250972 -0.000037148717 -1556.00319330000 -0.000000790276 -1556.00319354866 -0.000000248664 -1556.00319358253 -0.000000033867 -1556.00319358401 -0.000000001477 -1556.00319358417 -0.000000000156 -1556.00319358420 -0.000000000037 -1556.00319358422 -0.000000000015 -1556.00319358 11 1.532805543757e+03 -6.437909817699e+03 1.958963812092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886323. IVT= 148374 IEndB= 148374 NGot= 939524096 MDV= 712072542 LenX= 712072542 LenY= 712029665 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 V V V V V -100.730049 -100.729643 -18.847462 -18.847193 -10.019173 -10.018799 -10.006417 -10.003975 -10.001214 -10.000097 -9.999787 -9.998843 -9.935268 -9.935213 -9.931977 -9.931672 -9.208895 -9.208346 -7.035450 -7.034994 -7.020761 -7.020211 -7.019863 -7.019234 -1.047899 -1.015143 -0.868136 -0.820271 -0.816140 -0.797720 -0.770777 -0.766380 -0.721598 -0.717368 -0.685595 -0.681553 -0.625252 -0.599467 -0.575251 -0.558884 -0.547449 -0.503869 -0.482177 -0.465714 -0.449355 -0.449249 -0.428564 -0.420886 -0.416102 -0.394789 -0.394501 -0.385663 -0.383528 -0.377249 -0.356002 -0.352471 -0.346407 -0.332949 -0.316923 -0.308477 -0.304423 -0.288976 -0.287000 -0.279625 -0.277074 -0.252398 -0.251762 -0.250629 -0.228725 -0.202088 -0.106081 -0.083625 -0.077691 -0.062643 -0.053103 -0.042113 -0.036953 -0.009782 0.008500 0.036182 0.041175 0.041738 0.055429 0.060501 0.070026 0.072263 0.087888 0.092141 0.100588 0.116594 0.124322 0.139406 0.146659 0.147848 0.192096 0.199763 0.207416 0.213826 0.224547 0.234124 0.234685 0.253286 0.260812 0.261064 0.299892 0.300273 0.307174 0.311684 0.319964 0.328747 0.332496 0.337454 0.344580 0.347498 0.349959 0.353242 0.358629 0.367154 0.373837 0.377286 0.380335 0.384382 0.388353 0.397980 0.405056 0.405984 0.411873 0.427986 0.432733 0.448038 0.452337 0.457560 0.470539 0.472124 0.476301 0.505433 0.511572 0.526442 0.571083 0.572639 0.584951 0.589123 0.602441 0.623350 0.625552 0.639275 0.648697 0.665167 0.673790 0.695998 0.699884 0.718807 0.737533 0.779977 0.811775 0.845623 0.864826 0.870972 0.874931 0.890146 0.906659 0.927804 0.959603 0.973304 0.975346 0.996695 1.017347 1.026903 1.060028 1.102694 1.118118 1.140731 1.174429 1.196800 1.227896 1.281194 1.326142 1.476700 1.731141 1.775741 5.839115 5.843759 5.875073 5.880269 5.903505 5.947781 7.303774 8.750258 8.877028 9.041966 22.201556 22.262507 22.491736 22.500324 22.514152 22.552818 22.599657 22.623778 22.634437 22.643201 22.748639 22.772681 41.520331 41.523005 217.657029 217.834759 137.016815 137.016851 29.115246 29.115189 15.955023 15.954216 15.955667 15.954670 15.956800 15.955550 15.954514 15.955920 15.953861 15.954811 15.956035 15.956321 21.398383 21.398583 20.478292 20.478388 20.498055 20.498213 20.498616 20.499013 2.408247 2.696950 1.737684 1.865252 1.764527 2.195568 1.314624 1.328221 1.731842 1.762171 1.848122 1.979227 1.856548 1.594217 1.797782 1.636945 1.719135 1.444521 1.910555 1.298015 1.293724 1.664904 1.522695 1.752543 1.342053 1.826419 1.168560 1.362697 1.783019 2.376682 1.529165 1.498098 1.253321 1.485797 2.095269 1.893501 2.122256 1.543142 1.134889 1.367854 1.716959 1.341014 1.126161 1.312758 1.534965 1.989146 1.849577 1.633887 1.735626 1.482177 2.051428 1.815119 1.928338 2.781595 2.438303 0.511265 0.193871 0.529503 1.671068 0.353190 0.548860 0.634477 2.080773 2.097336 2.202700 1.518921 1.316377 1.475423 2.646643 2.053265 1.373291 1.200374 1.400633 1.315484 1.392185 1.232724 1.544901 1.443709 1.568185 1.275504 1.344870 2.258186 1.710308 1.333893 1.820366 2.023445 1.403726 2.034898 1.796982 1.687190 1.422754 1.846413 1.875495 1.449243 2.010283 1.611357 1.502132 2.050418 1.818852 1.974163 1.760741 1.509379 1.872844 2.046879 1.147410 1.902906 1.579022 1.404873 1.385012 2.097679 1.167261 3.021084 2.984579 2.718366 1.614758 2.451004 2.202353 2.564547 2.710069 2.191019 2.902584 3.063785 2.717430 2.442318 2.892089 2.708674 2.981001 2.999150 2.574677 2.211544 2.399360 2.688759 2.494651 2.803845 2.796109 2.720666 2.839492 2.856672 2.786333 3.000529 2.861713 2.909433 3.031147 2.885255 3.054898 3.033945 2.717190 3.198886 2.857166 3.276995 3.348457 2.920719 3.705304 3.094531 5.451519 5.526939 16.517045 16.501529 16.512761 16.564471 16.569699 16.469596 4.294948 28.105644 28.876770 15.733671 57.398461 57.407753 57.404844 57.400005 57.405029 57.404843 57.391683 57.395409 57.394399 57.385768 57.383844 57.376053 105.840713 105.841782 561.891730 562.086312 1.532805543757D+03 PT939.300S 2017-10-11T10:56:43.000+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 Br Br Cl Cl O O C C C C C C C C C C C C H H H H 0.123069 0.116932 0.111456 0.096194 -0.249642 -0.238749 0.501469 0.460555 0.249251 0.246228 -0.494184 -0.425612 -0.216119 -0.121335 -0.369446 -0.370880 -0.223221 -0.220512 0.271943 0.271924 0.240208 0.240470 0.00000 -10.01880 -10.00642 -10.00398 -10.00121 -10.00010 -9.99979 -9.99884 -9.93527 -9.93521 -9.93198 -9.93167 -9.20889 -9.20835 -7.03545 -7.03499 -7.02076 -7.02021 -7.01986 -7.01923 -1.04790 -1.01514 -0.86814 -0.82027 -0.81614 -0.79772 -0.77078 -0.76638 -0.72160 -0.71737 -0.68559 -0.68155 -0.62525 -0.59947 -0.57525 -0.55888 -0.54745 -0.50387 -0.48218 -0.46571 -0.44936 -0.44925 -0.42856 -0.42089 -0.41610 -0.39479 -0.39450 -0.38566 -0.38353 -0.37725 -0.35600 -0.35247 -0.34641 -0.33295 -0.31692 -0.30848 -0.30442 -0.28898 -0.28700 -0.27963 -0.27707 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-0.46920 0.00819 0.00000 -0.00953 0.00000 0.00938 0.01166 0.00292 -0.16015 0.04497 -0.06114 -0.01379 -0.06312 -0.02237 -0.08920 -0.03448 0.06956 -0.05126 0.00624 -0.03153 0.00576 -0.00479 -0.04118 0.02503 -0.04641 -0.01420 -0.01761 -0.00591 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21607 0.79368 1.39578 0.88691 1.35956 0.50430 0.14838 0.53668 0.01848 0.00725 0.01806 1.21636 0.79181 1.00869 1.27419 1.36019 0.23340 0.41925 0.53802 0.00729 0.01661 0.02000 0.74385 1.22399 0.97511 1.00933 1.09891 0.91526 1.80438 1.78008 1.80254 0.22667 0.22910 0.22756 0.95045 0.63501 0.91820 0.92574 0.52137 0.95843 0.74385 1.22399 0.97510 1.00941 1.09780 0.92126 1.78684 1.79771 1.80249 0.22829 0.22733 0.22751 0.72421 0.86392 0.91805 0.62661 0.81479 0.95756 1.13234 0.85929 0.94914 0.91562 0.95901 1.16631 1.30613 0.15672 0.35806 0.46481 1.13233 0.85929 0.94922 0.91404 0.95841 1.16611 1.30704 0.15261 0.35188 0.46408 1.17430 0.81399 0.76661 0.24868 0.82125 0.88074 0.87413 -0.10627 -0.14533 0.19416 1.17429 0.81399 0.76617 0.23748 0.81780 0.88523 0.87567 -0.14850 -0.06851 0.20258 1.17436 0.81399 0.77233 0.27647 0.81195 0.88731 0.86410 -0.07662 0.00583 0.21553 1.17436 0.81398 0.77231 0.27672 0.81523 0.88398 0.86394 -0.08115 0.01733 0.21540 1.17438 0.81396 0.72426 0.80888 0.91512 0.78728 0.86178 0.13629 -0.04226 0.27063 1.17433 0.81393 0.72417 0.78717 0.92571 0.77887 0.87435 0.04608 -0.04477 0.25206 1.17442 0.81399 0.72887 0.72749 0.81900 0.87634 0.85625 -0.00268 -0.02653 0.25667 1.17438 0.81395 0.73156 0.69903 0.81373 0.88190 0.86826 -0.06078 -0.06669 0.23353 1.17434 0.81409 0.75068 0.56669 0.90204 0.95109 0.77785 0.01709 0.16712 0.23590 1.17434 0.81410 0.75058 0.56510 0.90132 0.95153 0.77798 0.01787 0.16830 0.23614 1.17440 0.81417 0.75526 0.53146 0.92959 0.91645 0.76050 0.10312 -0.00486 0.24268 1.17440 0.81418 0.75541 0.53088 0.93014 0.91583 0.76037 0.10388 -0.00724 0.24263 0.50935 0.22375 0.50939 0.22328 0.51423 0.24588 0.51425 0.24558 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 Br Br Cl Cl O O C C C C C C C C C C C C H H H H 0.114838 0.114199 0.054023 0.053268 -0.267418 -0.255027 0.477736 0.443784 0.254743 0.247903 -0.450327 -0.331895 -0.223816 -0.088872 -0.356895 -0.357259 -0.222788 -0.220487 0.266901 0.267325 0.239886 0.240174 0.00000 1.42737877e+00 -1.68265038e-01 9.04693727e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6280 -0.4277 0.0002 3.6532 -121.1706 -132.1070 -137.7323 1.6498 0.0009 -0.0002 9.1661 -1.7704 -7.3957 1.6498 0.0009 -0.0002 364.6120 22.9856 -0.0119 109.5579 3.0645 0.0022 85.5664 14.4000 -0.0014 0.0000 -6372.8610 -2757.9652 -160.1199 -33.3759 0.0576 -67.1230 0.0152 0.0363 0.0192 -1531.5808 -1260.7575 -533.0140 0.0006 0.0135 -35.4528 0 -1556.0031936 5.825E-9 3.578E-4 6.814734,-1.3162411,-5.4984929,1.2266146,0.0006562,-0.0001154 C01 [X(C12H4Br2Cl2O2)] 1.4273788 -0.168265 0.0000905 @ -0.000133786 0.000186336 -0.000000079 0.000330603 -0.000083176 -0.000000090 0.000150382 -0.000091406 -0.000000216 0.000279052 -0.000087877 -0.000000123 -0.000375654 0.000057083 0.000001273 -0.000444632 -0.000194224 0.000000654 0.000458443 -0.000092627 -0.000000653 0.001170175 0.000757985 -0.000000200 -0.000150179 0.000599163 -0.000000768 -0.000309276 -0.000592314 -0.000000101 0.000214808 -0.000130246 -0.000000134 -0.000974040 -0.000447261 0.000000345 -0.001352012 -0.000627597 0.000000188 0.000396309 0.000784913 0.000000063 0.000170801 -0.000187603 -0.000000080 0.000242108 0.000149622 -0.000000127 0.000095499 0.000421707 0.000000105 0.000069404 -0.000417258 0.000000054 0.000042218 0.000175489 -0.000000047 0.000036654 -0.000174266 -0.000000043 0.000040450 0.000066760 -0.000000052 0.000042673 -0.000073202 0.000000032 406.84119999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,11,14,12,7,8,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s3s8;s2s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000184805 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Br2Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.84119999999984 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,11,14,12,7,8,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s3s8;s2s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4205.inp" -scrdir="/scratch/" chk=000184805-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001487 0.000375 0.007643 0.001742 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.035824e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.1372556768 206 462 206 70 70 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 22 22 22 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 0 406.84119999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,11,14,12,7,8,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s3s8;s2s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446434 0.000000 6.561102 5.709450 0.000000 5.748569 3.308179 3.226874 0.000000 3.006788 5.338676 5.223335 6.031896 0.000000 5.343738 6.179526 2.936979 5.181073 2.908997 0.000000 2.875340 4.245847 4.086686 4.623447 1.408705 2.474986 0.000000 4.215879 4.771594 2.759001 4.092738 2.467456 1.408842 1.417093 0.000000 4.424260 6.617446 5.296152 6.807433 1.425715 2.477110 2.410006 2.789132 0.000000 5.390035 6.964184 4.358607 6.458914 2.478664 1.425267 2.796893 2.406552 1.412136 0.000000 1.937102 2.928037 4.626253 4.120568 2.417083 3.754752 1.410022 2.451577 3.699322 4.206895 0.000000 4.765643 4.244121 1.796841 2.777425 3.743915 2.410188 2.444605 1.406395 4.195516 3.690962 2.829811 0.000000 2.953860 1.938965 4.123677 2.804311 3.722207 4.240847 2.449962 2.832668 4.859961 5.062645 1.419916 2.455136 0.000000 4.266357 2.915496 2.809440 1.799963 4.231984 3.714552 2.823674 2.445380 5.052815 4.851931 2.451811 1.416129 1.416621 0.000000 5.129274 7.758083 6.649555 8.190147 2.419920 3.756752 3.685212 4.191185 1.402060 2.444436 4.836486 5.597560 6.107961 6.420379 0.000000 6.735763 8.345860 5.099803 7.600863 3.758261 2.420187 4.198928 3.683280 2.444949 1.402038 5.608922 4.829757 6.430236 6.100419 2.840222 0.000000 6.532789 9.027146 7.162309 9.126210 3.717620 4.234655 4.838639 5.036739 2.428639 2.809684 6.100189 6.411200 7.288598 7.416084 1.414543 2.453470 0.000000 7.223024 9.284636 6.498354 8.868631 4.235490 3.717503 5.042808 4.834925 2.810102 2.428374 6.421166 6.092249 7.425397 7.280304 2.453383 1.414612 1.414774 0.000000 4.792560 7.768473 7.431328 8.630037 2.611564 4.630345 4.011549 4.814304 2.155631 3.427089 4.927265 6.197492 6.298055 6.832170 1.094090 3.933973 2.198883 3.456544 0.000000 7.530411 8.780819 4.795159 7.616136 4.631996 2.612671 4.822960 4.012169 3.427488 2.155741 6.209567 4.923089 6.842296 6.291786 3.933875 1.093993 3.456560 2.198918 5.027364 0.000000 7.227810 9.929472 8.255326 10.185378 4.590810 5.328821 5.809383 6.104199 3.418644 3.903873 7.005282 7.488238 8.251825 8.456599 2.172921 3.445714 1.094189 2.181584 2.531811 4.366696 0.000000 8.314946 10.343398 7.211779 9.772097 5.329661 4.591080 6.110605 5.806561 3.904298 3.418467 7.498442 6.998361 8.466114 8.243989 3.445620 2.172992 2.181563 1.094197 4.366650 2.531922 2.517718 0.000000 C12H4Br2Cl2O2 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 0 406.84119999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,11,14,12,7,8,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s3s8;s2s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3144403 0.1622767 0.1070370 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= 7503 NPrTT= 36943 LenC2= 6641 LenP2D= 21664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 2.30D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1555.81914581425 -1555.83476779435 -0.015621980102 -1555.91868812227 -0.083920327917 -1555.75126397420 0.167424148067 -1555.98938907948 -0.238125105273 -1556.00220158247 -0.012812502990 -1556.00307644496 -0.000874862499 -1556.00318924507 -0.000112800103 -1556.00319183865 -0.000002593581 -1556.00319243103 -0.000000592385 -1556.00319245658 -0.000000025545 -1556.00319247388 -0.000000017300 -1556.00319247438 -0.000000000502 -1556.00319247455 -0.000000000173 -1556.00319247458 -0.000000000024 -1556.00319247456 0.000000000016 -1556.00319247 16 1.532805692484e+03 -6.437909907621e+03 1.958963766985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886651. IVT= 148702 IEndB= 148702 NGot= 939524096 MDV= 712072214 LenX= 712072214 LenY= 712029337 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523666 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231745007. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.38D-14 1.45D-09 XBig12= 6.54D+02 1.37D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.38D-14 1.45D-09 XBig12= 1.45D+02 3.19D+00. 66 vectors produced by pass 2 Test12= 1.38D-14 1.45D-09 XBig12= 1.74D+00 2.87D-01. 66 vectors produced by pass 3 Test12= 1.38D-14 1.45D-09 XBig12= 4.03D-03 7.46D-03. 65 vectors produced by pass 4 Test12= 1.38D-14 1.45D-09 XBig12= 1.96D-06 1.58D-04. 26 vectors produced by pass 5 Test12= 1.38D-14 1.45D-09 XBig12= 3.16D-10 1.76D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.45D-09 XBig12= 6.85D-14 3.17D-08. 2 vectors produced by pass 7 Test12= 1.38D-14 1.45D-09 XBig12= 2.64D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 360 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.214 5.048 225.881 -0.002 0.002 65.508 517.379 0.121 473.337 -0.004 0.005 94.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1506.800S 2017-10-11T11:03:32.000+02:00 -100.73005 -100.72965 -18.84745 -18.84719 -10.01917 -10.01879 -10.00642 -10.00397 -10.00122 -10.00009 -9.99978 -9.99884 -9.93526 -9.93521 -9.93198 -9.93167 -9.20890 -9.20835 -7.03545 -7.03500 -7.02077 -7.02021 -7.01987 -7.01924 -1.04790 -1.01514 -0.86814 -0.82027 -0.81614 -0.79772 -0.77079 -0.76638 -0.72160 -0.71737 -0.68559 -0.68155 -0.62525 -0.59946 -0.57525 -0.55888 -0.54745 -0.50387 -0.48218 -0.46571 -0.44934 -0.44925 -0.42856 -0.42088 -0.41610 -0.39479 -0.39450 -0.38566 -0.38353 -0.37724 -0.35600 -0.35247 -0.34641 -0.33295 -0.31692 -0.30847 -0.30443 -0.28898 -0.28701 -0.27962 -0.27708 -0.25240 -0.25177 -0.25064 -0.22872 -0.20209 -0.10608 -0.08362 -0.07769 -0.06264 -0.05310 -0.04211 -0.03694 -0.00977 0.00851 0.03603 0.04113 0.04168 0.05542 0.06045 0.07000 0.07222 0.08789 0.09213 0.10058 0.11659 0.12433 0.13940 0.14667 0.14784 0.19218 0.19980 0.20741 0.21383 0.22460 0.23412 0.23469 0.25328 0.26082 0.26099 0.29994 0.30028 0.30720 0.31173 0.31998 0.32875 0.33252 0.33750 0.34463 0.34755 0.34995 0.35327 0.35863 0.36717 0.37384 0.37733 0.38036 0.38444 0.38836 0.39798 0.40504 0.40598 0.41192 0.42800 0.43272 0.44809 0.45237 0.45752 0.47056 0.47214 0.47630 0.50544 0.51155 0.52643 0.57111 0.57267 0.58501 0.58916 0.60247 0.62333 0.62551 0.63927 0.64868 0.66515 0.67380 0.69601 0.69986 0.71878 0.73747 0.77996 0.81181 0.84554 0.86478 0.87095 0.87495 0.89009 0.90663 0.92779 0.95948 0.97330 0.97536 0.99661 1.01735 1.02693 1.06007 1.10271 1.11810 1.14073 1.17443 1.19680 1.22789 1.28119 1.32612 1.47671 1.73118 1.77576 5.83914 5.84372 5.87509 5.88025 5.90351 5.94773 7.30379 8.75026 8.87702 9.04199 22.20156 22.26251 22.49174 22.50033 22.51415 22.55282 22.59966 22.62378 22.63444 22.64320 22.74864 22.77268 41.52034 41.52301 217.65703 217.83476 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 Br Br Cl Cl O O C C C C C C C C C C C C H H H H 0.114783 0.114259 0.053943 0.053287 -0.267540 -0.255152 0.477791 0.443963 0.254819 0.247952 -0.450144 -0.331690 -0.224249 -0.088836 -0.356904 -0.357293 -0.222792 -0.220501 0.266907 0.267341 0.239880 0.240173 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 18 Br Br Cl Cl O O C C C C C C C C C C C C 0.114783 0.114259 0.053943 0.053287 -0.267540 -0.255152 0.477791 0.443963 0.254819 0.247952 -0.450144 -0.331690 -0.224249 -0.088836 -0.089997 -0.089952 0.017088 0.019672 0.00000 -1.38231045e+00 -3.92977185e-01 -9.09433617e-05 3.01214137e+02 5.04819709e+00 2.25880814e+02 -1.61224003e-03 1.85747075e-03 6.55076345e+01 -6.3498 -4.6116 0.0009 0.0015 0.0016 2.7105 26.9266 52.3862 62.1927 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 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 26.9215 52.3861 62.1910 81.5775 110.1766 136.0333 163.1999 165.8193 201.6585 205.0093 220.4036 251.9048 270.7941 294.2684 317.3213 318.4744 345.5529 445.2717 499.9879 503.1933 523.2362 535.0524 560.6103 584.8906 592.2485 610.9096 681.8041 682.5273 731.2030 738.7787 760.9135 777.7195 844.1159 853.9652 901.2093 919.0533 936.6769 976.0601 1024.2707 1078.1821 1117.4148 1151.4845 1165.7424 1203.5395 1251.0329 1268.8405 1335.1157 1342.4546 1377.0095 1403.5788 1443.8843 1475.7793 1538.4658 1554.2892 1610.8749 1622.0305 3148.6460 3160.4879 3170.9303 3182.7657 10.4359 22.4408 9.8147 8.3680 10.6005 49.1998 12.8847 24.7853 8.2099 34.6702 23.3408 13.9759 5.5530 11.0011 14.6628 12.1703 12.4191 3.1577 11.6609 11.9134 4.5489 8.6230 9.9448 11.6190 11.9770 11.7671 4.3047 8.3446 11.3572 9.6009 1.2266 9.3848 8.0697 1.3467 11.6254 11.5004 1.3661 1.3027 2.0072 3.2522 11.2915 1.9023 1.0987 4.6133 5.4992 1.5306 10.9699 9.4271 10.2471 10.2508 2.4810 2.9410 11.3426 9.9901 8.0271 8.1078 1.0861 1.0904 1.0951 1.1009 0.0045 0.0363 0.0224 0.0328 0.0758 0.5364 0.2022 0.4015 0.1967 0.8585 0.6680 0.5225 0.2399 0.5613 0.8699 0.7273 0.8737 0.3689 1.7175 1.7773 0.7338 1.4545 1.8415 2.3419 2.4752 2.5875 1.1790 2.2903 3.5777 3.0874 0.4184 3.3444 3.3878 0.5786 5.5630 5.7233 0.7061 0.7312 1.2407 2.2275 8.3068 1.4861 0.8797 3.9371 5.0709 1.4518 11.5210 10.0099 11.4479 11.8982 3.0475 3.7738 15.8175 14.2194 12.2724 12.5682 6.3438 6.4171 6.4876 6.5705 0.8627 0.2588 0.1611 0.0271 0.5946 0.3319 0.0032 0.0628 0.0095 0.0693 0.3076 0.3826 0.2770 1.5289 0.1616 0.2663 2.4448 5.4461 2.8120 1.4658 0.0013 0.8333 3.4653 0.3596 3.1161 24.5445 0.0000 1.7070 0.0007 29.0977 110.7169 62.0645 22.1094 0.0001 94.1337 6.2844 5.6401 0.0000 16.7659 16.7291 15.5744 0.3045 9.9911 93.3858 117.0375 3.9960 208.1910 118.7199 287.5345 311.4559 13.6989 272.6176 12.9273 0.6347 16.3377 0.3372 1.8264 10.8667 3.3825 10.4656 35 35 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.12 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 0.23 0.00 0.00 0.24 0.00 0.00 0.15 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.47 0.00 0.00 -0.47 0.00 0.00 0.24 0.00 0.00 -0.25 0.00 0.00 0.15 0.00 0.00 0.36 0.00 0.00 -0.30 0.00 0.00 -0.43 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.11 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 0.37 0.00 0.00 0.21 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 -0.25 0.00 0.00 -0.33 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 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