Gaussian 09 GINC-KIMIK2033 CBGUSER 000184802 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 390.84179999999986 0 1 AuxInfo=1/0/N:16,17,12,13,7,9,6,15,11,10,14,8,2,1,3,4,5/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:21BrBrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s3s6;s1s8;s7;s9;s4s10;s2s11s14;s12;s13s16;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26620.inp" -scrdir="/scratch/" chk=000184802.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 000184802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 35 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 16 16 17 11 15 10 14 8 9 7 8 10 9 12 11 13 14 15 16 18 17 19 15 17 20 21 1.883 1.8976 1.7052 1.7075 1.3979 1.4169 1.4509 1.4322 1.3892 1.4273 1.3939 1.3922 1.3877 1.4089 1.4046 1.3994 1.0898 1.4001 1.0867 1.4067 1.4053 1.0902 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 7 8 6 6 9 5 5 6 5 5 7 3 3 6 1 1 8 7 7 16 9 9 17 4 4 10 2 2 11 12 12 17 13 13 16 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 8 10 10 9 12 12 6 11 11 7 13 13 6 14 14 8 15 15 16 18 18 17 19 19 10 15 15 11 14 14 17 20 20 16 21 21 104.5743 105.763 136.0196 118.2174 105.7252 135.4241 118.8507 112.1333 124.6052 123.2614 111.8043 124.2759 123.9199 120.7372 119.8284 119.4344 119.6235 123.1688 117.2077 118.1076 120.5743 121.3181 115.7805 121.8412 122.3783 117.4996 121.2973 121.2031 118.7464 120.5776 120.676 121.6719 119.2543 119.0737 121.6694 119.0626 119.2681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 5 5 6 6 5 5 7 7 3 3 6 6 1 1 8 8 7 7 18 18 9 9 19 19 4 4 10 10 12 12 20 20 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 6 11 7 13 9 12 9 12 5 11 5 11 3 14 3 14 5 13 5 13 16 18 16 18 1 15 1 15 17 19 17 19 4 15 4 15 2 14 2 14 17 20 17 20 16 21 16 21 2 11 2 11 13 21 13 21 -0.0108 179.9728 0.007 -179.9934 -0.0056 179.9952 -179.9664 0.0345 0.0105 -179.9734 179.9796 -0.0043 -0.0129 179.9947 -179.9701 0.0376 -0.0008 179.9996 179.9985 -0.0011 -179.9966 0.0007 0.0044 -179.9983 -0.0247 179.9994 179.9572 -0.0187 -179.9997 -0.0062 -0.0002 179.9934 -0.0869 179.9589 179.9056 -0.0486 0.0518 -179.9667 -179.9733 0.0082 -0.0067 179.9942 179.996 -0.003 -0.002 179.9981 -179.9955 0.0045 0.0539 -179.9273 -179.9936 0.0252 0.0056 -179.9944 -179.9953 0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 6786 NPrTT= 33233 LenC2= 6155 LenP2D= 20298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 1.98D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01670 0.01715 0.01830 0.01850 0.01896 0.01935 0.01985 0.02014 0.02020 0.02047 0.02067 0.02071 0.02102 0.02112 0.02134 0.02135 0.02156 0.02177 0.15885 0.16000 0.16001 0.16006 0.17159 0.19052 0.19667 0.22017 0.22679 0.24535 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.25635 0.27771 0.34650 0.34758 0.34790 0.34980 0.35127 0.35156 0.35196 0.36516 0.39066 0.41609 0.42055 0.42374 0.43274 0.44763 0.44773 0.45603 0.46154 0.46399 0.47080 0.49271 0.51000 RFO step: Lambda=-6.32847635D-06. 1 2 0.00092888 0.00000088 0.00000062 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.65442 3.66369 3.41368 3.40817 2.65685 2.68975 2.76271 2.69454 2.66224 2.69389 2.67679 2.64920 2.64244 2.67165 2.68085 2.66801 2.06473 2.67304 2.06562 2.69834 2.68827 2.06895 2.06932 1.83692 1.85449 2.36809 2.06060 1.84594 2.36610 2.07115 1.94549 2.17906 2.15864 1.94194 2.17362 2.16763 2.08417 2.10748 2.09154 2.07267 2.16254 2.04797 2.06440 2.11108 2.10770 2.02790 2.12110 2.13418 2.07936 2.09603 2.10780 2.09384 2.08953 2.09982 2.11955 2.08250 2.08113 2.11573 2.08060 2.08686 -0.00001 -3.14159 0.00001 3.14157 0.00000 -3.14155 3.14156 0.00000 0.00000 3.14158 -3.14156 0.00002 0.00000 -3.14158 3.14155 -0.00003 -0.00001 -3.14157 3.14155 0.00000 3.14156 -0.00004 0.00000 -3.14159 0.00000 3.14156 -3.14157 -0.00001 -3.14155 0.00003 0.00000 3.14159 0.00003 -3.14155 -3.14157 0.00003 0.00000 3.14157 -3.14156 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00003 3.14158 3.14155 -0.00003 0.00000 3.14159 3.14159 0.00000 -0.00011 -0.00024 -0.00012 -0.00037 -0.00005 0.00008 -0.00009 0.00031 -0.00022 -0.00001 -0.00020 0.00010 0.00005 -0.00024 0.00024 -0.00005 -0.00009 -0.00004 -0.00013 0.00081 -0.00030 -0.00002 -0.00004 0.00014 -0.00008 0.00041 -0.00033 0.00019 -0.00006 -0.00012 -0.00009 -0.00008 0.00016 -0.00016 0.00014 0.00002 -0.00056 0.00020 0.00036 -0.00008 -0.00014 0.00022 0.00013 -0.00018 0.00005 -0.00003 -0.00002 0.00005 -0.00035 0.00019 0.00016 -0.00020 0.00078 -0.00058 -0.00001 0.00008 -0.00007 0.00001 0.00010 -0.00011 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 0.00013 0.00024 -0.00044 -0.00034 -0.00001 -0.00004 0.00009 0.00002 0.00008 0.00005 0.00006 -0.00004 0.00002 0.00024 0.00010 0.00007 0.00000 0.00008 0.00002 0.00020 0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00008 0.00013 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00019 -0.00010 -0.00009 0.00008 -0.00003 -0.00005 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00002 -0.00024 0.00034 -0.00011 -0.00031 0.00021 0.00010 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 -0.00172 0.00069 -0.00023 -0.00005 0.00028 -0.00043 0.00063 -0.00066 -0.00014 -0.00055 0.00033 0.00010 -0.00097 0.00044 -0.00026 -0.00026 -0.00022 -0.00040 0.00135 -0.00068 -0.00007 -0.00013 0.00052 -0.00016 0.00187 -0.00171 0.00067 -0.00025 -0.00041 -0.00037 -0.00022 0.00059 -0.00065 0.00050 0.00015 -0.00262 0.00119 0.00143 -0.00062 -0.00047 0.00109 0.00041 -0.00096 0.00055 -0.00013 -0.00016 0.00029 -0.00068 -0.00022 0.00090 -0.00001 0.00231 -0.00229 -0.00005 0.00050 -0.00045 0.00003 0.00063 -0.00065 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00060 -0.00148 0.00025 -0.00057 -0.00006 0.00024 -0.00034 0.00066 -0.00059 -0.00009 -0.00048 0.00029 0.00012 -0.00073 0.00054 -0.00019 -0.00025 -0.00014 -0.00038 0.00155 -0.00067 -0.00006 -0.00012 0.00056 -0.00020 0.00179 -0.00159 0.00068 -0.00024 -0.00044 -0.00036 -0.00024 0.00060 -0.00068 0.00053 0.00014 -0.00244 0.00109 0.00134 -0.00054 -0.00049 0.00104 0.00045 -0.00095 0.00050 -0.00010 -0.00017 0.00027 -0.00091 0.00012 0.00079 -0.00032 0.00252 -0.00219 -0.00009 0.00052 -0.00044 0.00003 0.00062 -0.00066 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 3.65381 3.66222 3.41393 3.40761 2.65679 2.68999 2.76237 2.69520 2.66165 2.69380 2.67631 2.64949 2.64255 2.67092 2.68139 2.66782 2.06448 2.67290 2.06523 2.69988 2.68760 2.06890 2.06921 1.83748 1.85429 2.36988 2.05902 1.84661 2.36586 2.07071 1.94512 2.17882 2.15924 1.94126 2.17415 2.16777 2.08174 2.10857 2.09288 2.07213 2.16204 2.04901 2.06485 2.11013 2.10820 2.02780 2.12093 2.13445 2.07844 2.09615 2.10859 2.09351 2.09204 2.09763 2.11947 2.08302 2.08069 2.11577 2.08122 2.08620 0.00001 -3.14158 -0.00001 3.14158 -0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00001 3.14158 -0.00002 -0.00001 3.14159 -0.00001 3.14159 -3.14159 0.00001 -3.14159 0.00000 0.00000 -3.14159 0.00003 -3.14158 -3.14157 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 -0.00002 3.14157 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000810 0.000176 0.005820 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.761435e-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 1 2 3 4 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 16 16 17 11 15 10 14 8 9 7 8 10 9 12 11 13 14 15 16 18 17 19 15 17 20 21 1.9338 1.9387 1.8064 1.8035 1.4059 1.4234 1.462 1.4259 1.4088 1.4255 1.4165 1.4019 1.3983 1.4138 1.4186 1.4118 1.0926 1.4145 1.0931 1.4279 1.4226 1.0948 1.095 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 7 8 6 6 9 5 5 6 5 5 7 3 3 6 1 1 8 7 7 16 9 9 17 4 4 10 2 2 11 12 12 17 13 13 16 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 8 10 10 9 12 12 6 11 11 7 13 13 6 14 14 8 15 15 16 18 18 17 19 19 10 15 15 11 14 14 17 20 20 16 21 21 105.2477 106.2546 135.6816 118.0638 105.7645 135.5673 118.6682 111.4681 124.8511 123.6808 111.265 124.5392 124.1958 119.4143 120.7496 119.8361 118.7554 123.9043 117.3403 118.2817 120.9558 120.7626 116.1904 121.5301 122.2795 119.1385 120.0934 120.7681 119.9681 119.721 120.3109 121.4414 119.3186 119.24 121.2225 119.2093 119.5682 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0006|-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 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 5 5 6 6 5 5 7 7 3 3 6 6 1 1 8 8 7 7 18 18 9 9 19 19 4 4 10 10 12 12 20 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 6 11 7 13 9 12 9 12 5 11 5 11 3 14 3 14 5 13 5 13 16 18 16 18 1 15 1 15 17 19 17 19 4 15 4 15 2 14 2 14 17 20 17 20 16 21 16 21 2 11 2 11 13 21 13 -0.0006 -179.9996 0.0007 179.9986 0.0002 -179.9977 179.998 0.0 0.0002 179.9993 -179.998 0.0011 0.0001 -179.9993 179.9977 -0.0017 -0.0006 -179.9985 -180.0022 -0.0002 179.998 -0.0022 0.0002 180.0 0.0003 179.9983 -179.9987 -0.0006 -179.9977 0.0019 -0.0001 -180.0004 0.0018 -179.9974 -179.9989 0.002 -0.0002 -180.0012 180.0018 0.0008 -0.0001 -179.9999 -179.9999 0.0003 0.0002 -179.9998 180.0006 0.0006 -0.0017 179.9993 179.9975 -0.0015 -0.0001 179.9999 -180.0003 -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 0 390.84179999999986 AuxInfo=1/0/N:16,17,12,13,7,9,6,15,11,10,14,8,2,1,3,4,5/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:21BrBrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s3s6;s1s8;s7;s9;s4s10;s2s11s14;s12;s13s16;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.348542 0.000000 6.440327 5.561621 0.000000 5.610982 3.263653 3.045692 0.000000 3.154527 5.322925 5.038328 5.855525 0.000000 4.206687 4.717895 2.694250 3.964444 2.348190 0.000000 5.092218 6.124260 3.336339 5.299785 2.355209 1.450869 0.000000 2.841694 4.140693 4.008897 4.466179 1.397916 1.432200 2.298955 0.000000 4.552862 6.367279 4.687587 6.236998 1.416874 2.294485 1.427293 2.226772 0.000000 4.735155 4.204821 1.705195 2.668710 3.631442 1.389193 2.633543 2.421258 3.676852 0.000000 1.882955 2.852613 4.558137 4.021816 2.470397 2.485257 3.641883 1.392183 3.579616 2.853223 0.000000 6.485949 7.342254 3.468345 6.036303 3.651042 2.632327 1.393903 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21435 0.79868 1.37196 0.92499 1.35933 0.47891 0.15629 0.52788 0.02122 0.00624 0.01732 1.21489 0.79542 0.94301 1.35566 1.35586 0.16909 0.47025 0.53295 0.00746 0.01875 0.01938 0.74382 1.22403 0.97469 1.00905 1.09462 0.91013 1.80294 1.78377 1.80214 0.22652 0.22820 0.22731 0.93467 0.68965 0.91641 0.88925 0.51902 0.94166 0.74383 1.22402 0.97474 1.00912 1.09409 0.92123 1.79388 1.79265 1.80222 0.22728 0.22744 0.22731 0.81948 0.80342 0.91747 0.70277 0.68755 0.94380 1.13238 0.85923 0.95613 0.90750 0.97900 1.18058 1.26393 0.17868 0.32406 0.45236 1.17422 0.81378 0.74948 0.38232 0.92268 0.89924 0.83456 -0.14201 -0.31137 0.21788 1.17425 0.81382 0.75236 0.39546 0.90738 0.91940 0.82442 -0.12529 -0.12542 0.22993 1.17432 0.81375 0.76558 0.31206 0.85435 0.86025 0.85785 -0.14194 -0.05063 0.18092 1.17440 0.81373 0.77264 0.34312 0.85719 0.85637 0.83980 -0.07556 0.04687 0.20363 1.17424 0.81383 0.73067 0.73283 0.93773 0.82094 0.87283 0.10201 -0.03351 0.24853 1.17430 0.81396 0.72266 0.78855 0.92318 0.81633 0.86741 0.15017 -0.07193 0.27419 1.17434 0.81401 0.75181 0.55111 0.91952 0.95383 0.75854 0.05287 0.18309 0.22673 1.17430 0.81410 0.74884 0.54838 0.90954 0.95891 0.78401 0.04444 0.14329 0.23463 1.17425 0.81388 0.73488 0.65776 0.86905 0.87362 0.88355 -0.05506 -0.03459 0.23490 1.17437 0.81394 0.72897 0.72322 0.80925 0.91137 0.85812 -0.04343 -0.02338 0.25753 1.17437 0.81412 0.75409 0.51996 0.93009 0.92730 0.76595 0.06902 0.04246 0.24372 1.17439 0.81413 0.75669 0.52719 0.94413 0.91637 0.75396 0.13010 -0.04707 0.23910 0.51416 0.22013 0.51317 0.21861 0.51703 0.24773 0.51645 0.24559 2.9656 0.4101 -0.0001 2.9939 -117.2542 -125.5264 -131.6587 1.7108 -0.0016 0.0035 7.5589 -0.7133 -6.8456 1.7108 -0.0016 0.0035 310.4742 -2.6677 0.0166 96.0176 -11.6287 0.0003 76.6826 0.6245 -0.0071 -0.0078 -5233.2214 -2594.4723 -154.6491 -65.4469 0.0973 -53.9496 -0.3732 0.2005 -0.4949 -1314.7050 -1035.6951 -495.3445 -0.1074 0.0786 -37.2592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.84179999999986 AuxInfo=1/0/N:16,17,12,13,7,9,6,15,11,10,14,8,2,1,3,4,5/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:21BrBrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s3s6;s1s8;s7;s9;s4s10;s2s11s14;s12;s13s16;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.466589 0.000000 6.604900 5.708941 0.000000 5.764505 3.295699 3.215643 0.000000 3.182060 5.407635 5.115679 5.983998 0.000000 4.249496 4.783662 2.783459 4.096627 2.340350 0.000000 5.136559 6.204875 3.387276 5.437956 2.351580 1.461963 0.000000 2.883305 4.212038 4.101344 4.586705 1.405946 1.425890 2.310299 0.000000 4.591030 6.460107 4.748641 6.379607 1.423355 2.302596 1.425546 2.248379 0.000000 4.798939 4.252968 1.806439 2.781110 3.645160 1.408796 2.658799 2.430627 3.703405 0.000000 1.933835 2.918734 4.673565 4.128978 2.488902 2.493107 3.664809 1.401899 3.610075 2.867131 0.000000 6.552722 7.437923 3.481739 6.179678 3.670502 2.664827 1.416498 3.718033 2.444605 3.481403 5.045354 0.000000 5.613355 7.804512 5.871943 7.752186 2.497621 3.657419 2.495617 3.602571 1.398317 5.033340 4.912586 2.892265 0.000000 4.290482 2.922767 2.805982 1.803528 4.181645 2.442400 3.876406 2.783177 4.654763 1.413776 2.469035 4.857409 6.045930 0.000000 2.968648 1.938743 4.139646 2.806088 3.740166 2.845148 4.269803 2.409290 4.622827 2.470440 1.418644 5.502673 6.001049 1.427898 0.000000 7.306382 8.631997 4.869087 7.577119 4.184517 3.864121 2.427941 4.645584 2.769338 4.847031 6.038817 1.411850 2.471982 6.189589 6.695503 0.000000 6.913366 8.792121 5.892502 8.259625 3.737502 4.246858 2.825247 4.602944 2.387901 5.478568 5.987103 2.472319 1.414510 6.686808 6.905189 1.422572 0.000000 7.192512 7.597985 2.843597 5.864516 4.540272 3.023696 2.189164 4.309397 3.445970 3.399516 5.514864 1.092609 3.984833 4.812342 5.708623 2.182920 3.463032 0.000000 5.598495 8.191880 6.869679 8.515991 2.787355 4.472982 3.483479 4.110032 2.179156 5.878817 5.274097 3.985232 1.093077 6.755082 6.506519 3.473674 2.201617 5.077828 0.000000 8.392504 9.586810 5.348403 8.278266 5.279112 4.803249 3.421778 5.693470 3.864011 5.635292 7.075395 2.169288 3.453467 7.022714 7.648397 1.094843 2.178065 2.506856 4.369167 0.000000 7.783994 9.836855 6.923121 9.352830 4.651682 5.339265 3.920116 5.630715 3.386905 6.571730 6.995920 3.455325 2.170650 7.780306 7.967098 2.181791 1.095038 4.356094 2.532846 2.497727 0.000000 0.3325508 0.1850147 0.1188773 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= 192 192 192 192 192 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 6786 NPrTT= 33233 LenC2= 6126 LenP2D= 20129. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 2.45D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1480.67533031279 -1480.72091407218 -0.045583759393 -1480.83280593541 -0.111891863227 -1480.83883470241 -0.006028767003 -1480.87701601555 -0.038181313140 -1480.87807190613 -0.001055890579 -1480.87819809684 -0.000126190715 -1480.87821975449 -0.000021657650 -1480.87822071377 -0.000000959282 -1480.87822093481 -0.000000221033 -1480.87822094443 -0.000000009617 -1480.87822094732 -0.000000002897 -1480.87822094751 -0.000000000190 -1480.87822094755 -0.000000000041 -1480.87822094754 0.000000000010 -1480.87822094754 0.000000000007 -1480.87822095 16 1.458811104987e+03 -6.044736966891e+03 1.823148025762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329251. IVT= 136192 IEndB= 136192 NGot= 939524096 MDV= 753017434 LenX= 753017434 LenY= 752978577 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.16677145e+00 1.61342263e-01 -3.11286006e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.001472264 -0.021446390 -0.000004867 -0.018002526 -0.001117824 -0.000001967 0.016545132 0.048395856 -0.000004183 -0.038803200 0.031739472 0.000022996 0.001478810 0.000411867 -0.000012698 0.004234547 -0.018308166 -0.000051258 -0.008069995 -0.012936829 0.000004236 -0.000955928 0.007182954 0.000013889 -0.001567623 0.000860754 0.000007059 -0.011154116 -0.032636396 0.000025826 0.007327529 0.005422054 -0.000019201 0.001484058 0.012663054 -0.000004235 -0.001991717 -0.006486167 0.000011318 0.023772597 -0.016164118 -0.000000583 0.000850384 -0.003419335 0.000020318 0.007353172 0.009518567 0.000004602 0.012622625 -0.003405540 -0.000006418 0.000745220 0.002187761 -0.000000946 0.000647057 -0.004030125 -0.000003959 0.002418391 0.002132708 0.000002666 0.002537846 -0.000564155 -0.000002594 0.048395856 0.012107282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1480.89153539288 -1480.89161492828 -0.000079535397 -1480.89158378832 0.000031139959 -1480.89163561069 -0.000051822374 -1480.89163691049 -0.000001299803 -1480.89163704288 -0.000000132390 -1480.89163707332 -0.000000030434 -1480.89163707457 -0.000000001254 -1480.89163707477 -0.000000000194 -1480.89163707482 -0.000000000049 -1480.89163707481 0.000000000005 -1480.89163707 11 1.457944189442e+03 -6.000462604904e+03 1.801551781310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329251. IVT= 136192 IEndB= 136192 NGot= 939524096 MDV= 753017434 LenX= 753017434 LenY= 752978577 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= 19306 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 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 -100.733560 -100.728752 -18.852175 -10.006643 -10.006019 -10.005658 -10.003325 -9.998873 -9.989708 -9.964231 -9.949366 -9.934859 -9.933906 -9.933711 -9.927985 -9.212427 -9.207616 -7.038625 -7.034134 -7.024366 -7.023712 -7.019466 -7.018644 -1.043917 -0.865450 -0.821534 -0.807374 -0.802203 -0.773192 -0.768872 -0.730860 -0.708835 -0.685435 -0.678558 -0.609401 -0.591135 -0.566855 -0.551013 -0.504260 -0.495937 -0.483300 -0.440535 -0.438762 -0.433857 -0.421814 -0.419703 -0.410425 -0.389506 -0.388341 -0.380959 -0.356706 -0.352135 -0.346223 -0.329915 -0.325992 -0.316840 -0.305231 -0.293036 -0.292161 -0.286265 -0.278315 -0.261180 -0.253602 -0.248705 -0.226827 -0.223402 -0.102613 -0.097348 -0.071042 -0.057406 -0.052424 -0.035332 -0.030633 -0.004265 0.032405 0.040453 0.041632 0.056067 0.058390 0.062802 0.068871 0.073451 0.098784 0.100454 0.114206 0.124395 0.134539 0.146246 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137.016810 29.115464 15.952496 15.955233 15.955803 15.957056 15.955922 15.953212 15.951572 15.952317 15.954372 15.954941 15.956439 15.956024 21.398381 21.398358 20.478758 20.478323 20.497938 20.498140 20.498059 20.498504 2.470315 1.768749 1.673074 1.977599 2.064914 1.731789 1.046565 1.513998 1.755682 1.949782 1.799548 1.587773 1.885640 1.595032 1.657420 1.461713 1.568834 1.465659 1.696558 1.247041 1.771637 1.583364 1.373122 1.278310 1.819599 1.273114 1.592478 1.756339 1.216778 1.470843 1.285440 1.784408 1.776102 2.133698 1.767828 1.613084 1.037718 1.512911 1.168823 1.135950 1.353449 1.420803 1.577673 1.773839 1.541777 1.763826 2.086399 1.632399 1.593808 1.923264 2.825295 0.844502 0.458957 0.189154 1.807820 1.587495 0.373081 0.393497 0.671979 1.680395 1.916001 1.270771 1.238361 1.362098 2.427614 1.335418 1.426931 1.234309 1.437069 1.305088 1.478883 1.249308 1.347784 1.406857 1.533792 1.286585 1.845905 1.897438 1.340306 1.558844 1.348198 1.904134 1.411111 1.932370 1.976370 1.985520 1.744421 1.723985 1.442839 1.470796 1.674367 2.113376 2.306697 1.726749 1.520149 1.881465 1.968538 1.302628 1.565755 1.371081 2.023522 1.797912 1.408789 2.146573 1.043184 2.958041 2.544495 1.597554 2.694195 1.618035 2.136646 2.826921 2.138606 2.620701 2.840306 3.031124 3.128991 2.734621 2.516955 2.942010 3.158122 2.599114 2.609307 2.692696 2.118473 2.477298 2.651230 2.351677 2.877717 2.892745 2.695791 2.891157 2.992690 2.845924 2.946159 2.902416 3.075749 3.003760 3.068320 3.112865 2.622760 3.354378 2.709355 3.507386 3.587203 3.161528 2.903404 5.496358 16.517524 16.496297 16.513164 16.565892 16.569524 16.470746 4.223616 25.792977 29.207319 17.788603 57.401939 57.403265 57.405087 57.403948 57.407794 57.399713 57.394695 57.393376 57.398063 57.389389 57.379941 57.378319 105.840664 561.905766 562.090563 1.457944189442D+03 PT849.200S 2017-10-11T11:02:19.000+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 Br Br Cl Cl O C C C C C C C C C C C C H H H H 0.122817 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0.25345 0.25929 0.26847 0.28572 0.29955 0.30344 0.30905 0.31483 0.32657 0.33270 0.33813 0.34179 0.35065 0.35870 0.36031 0.36250 0.36714 0.37035 0.37838 0.38777 0.39726 0.40045 0.40386 0.41976 0.42921 0.43102 0.43193 0.44054 0.45657 0.46617 0.46673 0.47236 0.49802 0.50268 0.50474 0.52526 0.56461 0.56502 0.58335 0.59090 0.60463 0.62778 0.64975 0.65643 0.65958 0.66557 0.70111 0.71019 0.73660 0.74476 0.75051 0.78116 0.82001 0.83298 0.83957 0.90261 0.90605 0.91313 0.94261 0.96253 0.98178 1.00066 1.01666 1.04312 1.09176 1.10338 1.10609 1.12735 1.18107 1.19762 1.20807 1.25972 1.30238 1.44306 1.75760 5.83742 5.85235 5.87413 5.88292 5.90345 5.96613 7.37249 8.73739 8.87499 9.03264 22.21047 22.41129 22.50166 22.51099 22.53983 22.55860 22.60102 22.64657 22.66065 22.69211 22.75259 22.78759 41.51807 217.66856 217.83715 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 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 -100.73356 -100.72875 -18.85217 -10.00664 -10.00602 -10.00566 -10.00333 -9.99887 -9.98971 -9.96423 -9.94937 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0.65415 0.32038 0.97228 -0.31445 -0.06590 0.08092 0.02485 -0.49199 -0.03777 0.07492 0.36560 -0.80960 0.79310 -3.08898 0.70562 1.49692 1.56027 -0.85857 -1.42530 -2.47497 -0.37735 0.00000 0.00990 0.00000 0.02066 -0.00551 0.05940 -0.27528 -0.08565 -0.00610 0.09567 -0.06023 0.04299 -0.07424 0.00950 0.01963 -0.05941 0.01979 0.01066 -0.04390 -0.04920 -0.04063 -0.03549 -0.04643 -0.00048 0.01028 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21613 0.79365 1.37564 0.90634 1.36145 0.49167 0.16181 0.53462 0.02143 0.00615 0.01753 1.21642 0.79165 0.92447 1.36014 1.35829 0.17115 0.48023 0.53753 0.00726 0.01802 0.01952 0.74385 1.22399 0.97506 1.00932 1.09622 0.91732 1.80226 1.78247 1.80244 0.22688 0.22884 0.22759 0.92220 0.66589 0.91662 0.90705 0.56643 0.96105 0.74385 1.22399 0.97510 1.00939 1.09721 0.92239 1.79225 1.79228 1.80253 0.22780 0.22788 0.22754 0.79375 0.79336 0.91826 0.72054 0.72768 0.96034 1.13239 0.85923 0.95652 0.90945 0.97260 1.18027 1.26384 0.18155 0.33205 0.45393 1.17425 0.81381 0.74909 0.40745 0.91742 0.89484 0.83199 -0.13897 -0.29882 0.22405 1.17428 0.81384 0.75063 0.42175 0.89727 0.91603 0.82244 -0.12684 -0.12256 0.23066 1.17434 0.81377 0.76573 0.32064 0.85082 0.85881 0.85628 -0.13677 -0.05320 0.18407 1.17442 0.81376 0.77194 0.35460 0.85299 0.85405 0.83825 -0.07763 0.03992 0.20528 1.17438 0.81387 0.72633 0.78383 0.92077 0.78044 0.85877 0.05076 -0.02860 0.24390 1.17437 0.81399 0.72306 0.79437 0.91189 0.79850 0.85956 0.11013 -0.04143 0.26786 1.17438 0.81403 0.75235 0.56300 0.90940 0.94909 0.75254 0.04825 0.18197 0.22914 1.17432 0.81412 0.74857 0.55769 0.90093 0.95409 0.78134 0.04183 0.13949 0.23774 1.17439 0.81393 0.73059 0.70885 0.84465 0.84431 0.86988 -0.07807 -0.03517 0.23713 1.17444 0.81398 0.72974 0.73977 0.79682 0.89634 0.84925 -0.02131 -0.01551 0.25827 1.17440 0.81414 0.75420 0.53123 0.92439 0.92053 0.76111 0.06746 0.04272 0.24727 1.17443 0.81415 0.75691 0.53938 0.93957 0.90820 0.74826 0.12718 -0.03986 0.24188 0.51219 0.22254 0.51022 0.22546 0.51454 0.25177 0.51434 0.24885 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Cl Cl O C C C C C C C C C C C C H H H H 0.113579 0.115331 0.024513 0.043854 -0.241836 0.424907 0.222495 0.365511 0.172420 -0.324448 -0.412286 -0.374164 -0.350115 -0.110500 -0.221805 -0.237461 -0.210095 0.265272 0.264320 0.233692 0.236814 0.00000 1.28070624e+00 1.89066093e-02 -7.00874656e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2552 0.0481 -0.0002 3.2556 -116.5099 -126.4610 -132.3896 2.3407 -0.0005 0.0013 8.6103 -1.3409 -7.2694 2.3407 -0.0005 0.0013 319.2641 -7.8997 -0.0180 100.5610 -12.2775 -0.0130 79.0213 -0.2216 -0.0088 0.0073 -5348.1242 -2695.8034 -156.0548 -58.8224 0.1592 -41.7832 -0.3090 0.2168 -0.3687 -1361.0536 -1068.9817 -515.9883 -0.0814 0.0753 -35.0080 0 -1480.8916371 6.738E-9 3.135E-4 6.4015253,-0.9968976,-5.4046277,1.7402664,-0.0003803,0.0009866 C01 [X(C12H4Br2Cl2O1)] 1.2807062 0.0189066 -0.0000701 @ 0.000002670 0.000115882 -0.000000544 0.000298507 -0.000188787 -0.000000751 0.000186692 -0.000174413 -0.000000633 0.000378528 -0.000144083 0.000000100 -0.000167555 0.000160184 -0.000002069 0.000633195 0.001117353 0.000002043 -0.000213599 -0.000089482 0.000001202 -0.000161631 -0.000311120 -0.000000914 0.000270653 -0.000053187 0.000002216 -0.000724010 -0.000365157 -0.000001749 0.000257499 -0.000089362 0.000002169 0.000069772 -0.000203796 -0.000001354 0.000149393 -0.000071485 -0.000000279 0.000575059 0.000748764 0.000001537 -0.001350523 -0.000485223 -0.000000712 0.000027130 -0.000144505 -0.000000261 -0.000113560 0.000144931 -0.000000231 -0.000082923 -0.000115712 0.000000159 -0.000066543 0.000118489 -0.000000022 0.000041297 -0.000071379 -0.000000123 -0.000010050 0.000102089 0.000000216 390.84179999999986 AuxInfo=1/0/N:16,17,12,13,7,9,6,15,11,10,14,8,2,1,3,4,5/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:21BrBrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s3s6;s1s8;s7;s9;s4s10;s2s11s14;s12;s13s16;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000184802 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H4Br2Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.84179999999986 0 1 AuxInfo=1/0/N:16,17,12,13,7,9,6,15,11,10,14,8,2,1,3,4,5/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:21BrBrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s3s6;s1s8;s7;s9;s4s10;s2s11s14;s12;s13s16;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6392.inp" -scrdir="/scratch/" chk=000184802-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 000184802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 35 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 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 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 (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| 0.001310 0.000320 0.008421 0.001806 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.125448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.0750059032 196 438 196 66 66 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 21 21 21 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 0 390.84179999999986 AuxInfo=1/0/N:16,17,12,13,7,9,6,15,11,10,14,8,2,1,3,4,5/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:21BrBrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s3s6;s1s8;s7;s9;s4s10;s2s11s14;s12;s13s16;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.466588 0.000000 6.604899 5.708941 0.000000 5.764504 3.295699 3.215643 0.000000 3.182060 5.407635 5.115679 5.983999 0.000000 4.249496 4.783661 2.783459 4.096627 2.340350 0.000000 5.136558 6.204875 3.387276 5.437955 2.351579 1.461963 0.000000 2.883304 4.212037 4.101344 4.586705 1.405946 1.425890 2.310299 0.000000 4.591030 6.460107 4.748640 6.379607 1.423355 2.302595 1.425545 2.248379 0.000000 4.798939 4.252968 1.806439 2.781110 3.645160 1.408796 2.658799 2.430628 3.703404 0.000000 1.933835 2.918734 4.673565 4.128977 2.488903 2.493107 3.664808 1.401899 3.610075 2.867131 0.000000 6.552721 7.437923 3.481739 6.179678 3.670502 2.664827 1.416498 3.718033 2.444604 3.481403 5.045354 0.000000 5.613355 7.804512 5.871943 7.752186 2.497621 3.657419 2.495617 3.602571 1.398317 5.033341 4.912587 2.892265 0.000000 4.290481 2.922767 2.805982 1.803528 4.181646 2.442400 3.876406 2.783177 4.654763 1.413776 2.469034 4.857409 6.045930 0.000000 2.968648 1.938743 4.139646 2.806088 3.740166 2.845149 4.269802 2.409290 4.622827 2.470441 1.418644 5.502672 6.001049 1.427898 0.000000 7.306383 8.631997 4.869087 7.577119 4.184518 3.864122 2.427942 4.645585 2.769338 4.847031 6.038818 1.411850 2.471982 6.189590 6.695504 0.000000 6.913366 8.792120 5.892501 8.259624 3.737501 4.246857 2.825247 4.602944 2.387901 5.478567 5.987103 2.472319 1.414510 6.686808 6.905189 1.422572 0.000000 7.192512 7.597985 2.843597 5.864516 4.540272 3.023696 2.189165 4.309398 3.445970 3.399516 5.514864 1.092609 3.984834 4.812343 5.708623 2.182920 3.463032 0.000000 5.598495 8.191880 6.869679 8.515992 2.787355 4.472982 3.483479 4.110033 2.179157 5.878817 5.274097 3.985232 1.093078 6.755083 6.506519 3.473674 2.201618 5.077828 0.000000 8.392504 9.586810 5.348402 8.278266 5.279112 4.803250 3.421779 5.693470 3.864011 5.635292 7.075395 2.169288 3.453466 7.022714 7.648397 1.094843 2.178065 2.506856 4.369167 0.000000 7.783994 9.836855 6.923121 9.352830 4.651682 5.339265 3.920116 5.630715 3.386905 6.571730 6.995921 3.455325 2.170650 7.780306 7.967099 2.181791 1.095039 4.356094 2.532846 2.497727 0.000000 C12H4Br2Cl2O 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 0 390.84179999999986 AuxInfo=1/0/N:16,17,12,13,7,9,6,15,11,10,14,8,2,1,3,4,5/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:21BrBrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s3s6;s1s8;s7;s9;s4s10;s2s11s14;s12;s13s16;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3325509 0.1850147 0.1188773 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= 6786 NPrTT= 33233 LenC2= 6126 LenP2D= 20129. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 2.45D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1480.71241422716 -1480.75195365674 -0.039539429575 -1480.84882264513 -0.096868988390 -1480.85719654771 -0.008373902580 -1480.89040207789 -0.033205530177 -1480.89150387212 -0.001101794237 -1480.89163755916 -0.000133687038 -1480.89165874067 -0.000021181512 -1480.89165965159 -0.000000910919 -1480.89165990426 -0.000000252668 -1480.89165991381 -0.000000009550 -1480.89165991575 -0.000000001945 -1480.89165991599 -0.000000000239 -1480.89165991603 -0.000000000032 -1480.89165991605 -0.000000000025 -1480.89165991604 0.000000000007 -1480.89165992 16 1.457944654404e+03 -6.000463904443e+03 1.801552584220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329563. IVT= 136504 IEndB= 136504 NGot= 402653184 MDV= 216146210 LenX= 216146210 LenY= 216107353 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652774 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190199799. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.30D-14 1.52D-09 XBig12= 7.27D+02 1.84D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.30D-14 1.52D-09 XBig12= 1.44D+02 1.81D+00. 63 vectors produced by pass 2 Test12= 1.30D-14 1.52D-09 XBig12= 2.03D+00 2.69D-01. 63 vectors produced by pass 3 Test12= 1.30D-14 1.52D-09 XBig12= 4.91D-03 7.51D-03. 61 vectors produced by pass 4 Test12= 1.30D-14 1.52D-09 XBig12= 2.75D-06 1.49D-04. 25 vectors produced by pass 5 Test12= 1.30D-14 1.52D-09 XBig12= 3.68D-10 1.80D-06. 2 vectors produced by pass 6 Test12= 1.30D-14 1.52D-09 XBig12= 4.99D-14 2.78D-08. 1 vectors produced by pass 7 Test12= 1.30D-14 1.52D-09 XBig12= 2.20D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 341 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.270 6.552 217.818 0.001 0.000 64.289 547.643 4.415 460.910 0.002 0.000 93.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.900S 2017-10-11T11:08:12.000+02:00 -100.73353 -100.72875 -18.85217 -10.00663 -10.00601 -10.00565 -10.00332 -9.99887 -9.98970 -9.96422 -9.94936 -9.93485 -9.93390 -9.93370 -9.92797 -9.21240 -9.20761 -7.03859 -7.03413 -7.02434 -7.02368 -7.01945 -7.01864 -1.04392 -0.86544 -0.82153 -0.80737 -0.80220 -0.77318 -0.76887 -0.73086 -0.70883 -0.68543 -0.67856 -0.60940 -0.59113 -0.56685 -0.55101 -0.50425 -0.49593 -0.48330 -0.44053 -0.43876 -0.43385 -0.42181 -0.41970 -0.41042 -0.38950 -0.38833 -0.38096 -0.35670 -0.35213 -0.34622 -0.32991 -0.32599 -0.31684 -0.30523 -0.29303 -0.29215 -0.28627 -0.27831 -0.26118 -0.25361 -0.24870 -0.22683 -0.22340 -0.10260 -0.09734 -0.07104 -0.05741 -0.05242 -0.03533 -0.03063 -0.00426 0.03239 0.04045 0.04163 0.05606 0.05841 0.06282 0.06883 0.07342 0.09879 0.10045 0.11422 0.12441 0.13455 0.14625 0.16965 0.17470 0.18341 0.19397 0.21155 0.22547 0.24077 0.24236 0.25344 0.25929 0.26863 0.28575 0.29956 0.30343 0.30904 0.31483 0.32662 0.33269 0.33816 0.34177 0.35065 0.35873 0.36030 0.36250 0.36714 0.37034 0.37842 0.38781 0.39734 0.40044 0.40381 0.41981 0.42923 0.43108 0.43193 0.44057 0.45661 0.46621 0.46674 0.47231 0.49806 0.50265 0.50467 0.52526 0.56460 0.56502 0.58334 0.59084 0.60461 0.62777 0.64971 0.65645 0.65955 0.66557 0.70109 0.71020 0.73659 0.74477 0.75053 0.78112 0.81999 0.83300 0.83954 0.90261 0.90607 0.91314 0.94265 0.96251 0.98186 1.00065 1.01675 1.04308 1.09183 1.10335 1.10612 1.12737 1.18108 1.19762 1.20805 1.25974 1.30235 1.44305 1.75759 5.83741 5.85234 5.87410 5.88293 5.90344 5.96616 7.37255 8.73736 8.87502 9.03263 22.21048 22.41130 22.50167 22.51100 22.53984 22.55862 22.60103 22.64658 22.66066 22.69212 22.75259 22.78761 41.51807 217.66858 217.83717 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 Br Br Cl Cl O C C C C C C C C C C C C H H H H 0.113588 0.115392 0.024476 0.043845 -0.241833 0.425062 0.222621 0.365486 0.172320 -0.324508 -0.412447 -0.374114 -0.350217 -0.110252 -0.221953 -0.237445 -0.210061 0.265223 0.264329 0.233691 0.236799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Cl Cl O C C C C C C C C C C C C 0.113588 0.115392 0.024476 0.043845 -0.241833 0.425062 0.222621 0.365486 0.172320 -0.324508 -0.412447 -0.108891 -0.085889 -0.110252 -0.221953 -0.003754 0.026738 0.00000 -1.25923057e+00 -2.34296277e-01 -3.09558311e-05 3.04269776e+02 6.55155644e+00 2.17818199e+02 8.18102397e-04 8.99618909e-05 6.42890003e+01 -1.8273 -0.0018 -0.0016 0.0000 3.2348 4.2104 41.5393 65.4030 79.5401 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 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 41.5379 65.4018 79.5388 106.8125 113.7522 134.3562 166.9483 202.0902 206.8442 224.1857 250.4767 267.3153 311.8043 337.3743 340.4915 371.6854 441.3498 506.4433 546.2418 546.9421 597.6023 604.6327 624.3613 630.6637 687.2372 733.4739 739.8048 759.1494 778.6273 807.7723 845.0514 869.2887 914.3128 951.5624 987.9689 1006.4423 1025.4509 1098.0309 1161.1137 1168.0963 1188.9946 1229.7366 1271.0892 1316.0248 1359.9671 1379.2915 1408.3134 1437.8519 1467.3509 1545.8741 1582.9599 1597.7641 1632.2609 3142.9603 3160.2511 3178.3839 3185.5399 19.7586 20.1188 8.4571 5.6265 11.8062 25.3113 23.8813 8.2404 35.5928 20.3040 16.5898 7.5544 19.7772 9.1906 7.5248 10.4281 3.2781 10.0080 10.8678 4.5207 8.8276 7.6098 10.1755 9.4874 8.2637 5.7944 12.2049 1.5949 3.3799 7.9924 8.4393 1.3837 12.5192 1.3802 1.3170 3.3317 3.4595 2.3168 1.5000 2.3595 2.7860 4.6640 2.2205 3.4051 8.2835 8.2848 6.0150 2.6713 3.0572 11.1444 9.5259 7.9200 8.5430 1.0867 1.0918 1.0959 1.0983 0.0201 0.0507 0.0315 0.0378 0.0900 0.2692 0.3922 0.1983 0.8972 0.6012 0.6132 0.3181 1.1329 0.6163 0.5140 0.8488 0.3762 1.5124 1.9106 0.7968 1.8575 1.6391 2.3371 2.2233 2.2995 1.8367 3.9357 0.5416 1.2073 3.0726 3.5508 0.6161 6.1662 0.7363 0.7574 1.9884 2.1434 1.6458 1.1915 1.8968 2.3206 4.1556 2.1137 3.4747 9.0266 9.2863 7.0289 3.2539 3.8783 15.6911 14.0636 11.9124 13.4103 6.3246 6.4247 6.5229 6.5665 0.2311 0.0088 0.9504 0.0450 0.5664 0.5241 0.0024 0.0015 0.1147 0.5596 0.7553 0.0195 0.3624 0.8308 1.4257 0.2941 8.6169 4.4694 18.5181 0.6597 2.4759 5.2190 17.9422 0.0788 4.5536 0.4652 45.9902 77.3194 25.9479 34.8749 2.9941 0.0519 24.7920 3.8947 0.0002 2.9478 53.4509 3.7851 26.7143 27.6579 32.6251 72.6538 39.9432 100.3798 98.1467 10.2148 23.0947 37.4387 3.6060 3.4278 21.6032 1.0051 4.5933 3.0446 14.2563 4.6099 11.3867 35 35 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.31 0.00 0.00 0.30 0.00 0.00 0.09 0.00 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