Gaussian 09 GINC-KIMIK2079 CBGUSER 000183017 EM64L-G09RevD.01 16-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 486.7451999999997 0 1 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,12,16,8,3,2,1,5,4,7,6/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:22BrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s9;s10;s11;s4s12;s5s13s16;s2s14;s3s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21744.inp" -scrdir="/scratch/" chk=000183017.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 12 18 19 16 17 8 10 9 11 9 12 13 11 14 15 16 17 20 18 21 19 22 17 19 1.8901 1.8982 1.8982 1.7043 1.709 1.3958 1.3977 1.3957 1.3978 1.4147 1.3984 1.3918 1.4127 1.392 1.3916 1.4075 1.4009 1.0931 1.4042 1.0943 1.4044 1.0937 1.4024 1.3978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 1 1 8 9 9 17 10 10 18 11 11 19 4 4 12 5 5 13 2 2 14 3 3 15 6 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 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 17 20 20 18 21 21 19 22 22 12 17 17 13 16 16 14 19 19 15 18 18 114.3383 114.3524 122.685 116.6605 120.6545 122.9748 115.8823 121.1429 122.9823 116.1772 120.8405 122.6672 116.4163 120.9165 119.2584 122.3326 118.409 117.8541 120.6508 121.4951 118.2102 119.9928 121.797 118.1792 120.1034 121.7174 121.3834 118.4238 120.1928 118.8401 119.4133 121.7466 118.0521 121.0214 120.9266 118.0372 121.0357 120.927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 1 1 8 8 9 9 20 20 10 10 21 21 11 11 22 22 4 4 12 12 2 2 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 1 16 1 16 17 20 17 20 7 15 7 15 18 21 18 21 19 22 19 22 4 17 4 17 5 16 5 16 2 19 2 19 3 18 3 18 5 13 5 13 3 15 3 15 -0.0263 179.9807 0.0257 -179.9817 -0.0006 -179.9928 -0.0002 179.9947 0.015 -179.9932 -179.9923 -0.0005 -0.0065 179.9972 -179.9996 0.0041 179.9909 -0.006 -0.0015 -179.9984 -0.0135 179.9919 179.9943 -0.0003 -179.9933 0.0041 -0.0005 179.9968 -179.997 0.001 -0.002 179.9959 -0.0109 179.9981 179.9853 -0.0057 -179.9971 -0.0002 -0.0002 179.9967 -179.9944 0.0038 0.0083 -179.9935 -179.9934 0.0053 0.0087 -179.9926 0.0095 -179.9873 -179.9992 0.0039 -0.0095 179.9918 179.9923 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7875 NPrTT= 38311 LenC2= 6950 LenP2D= 22585. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 2.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01735 0.01866 0.01941 0.01955 0.01983 0.01992 0.02013 0.02019 0.02044 0.02058 0.02061 0.02066 0.02081 0.02082 0.02113 0.02116 0.02130 0.02142 0.02143 0.15912 0.16000 0.16008 0.18209 0.18349 0.18694 0.19122 0.23286 0.23989 0.24434 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25045 0.26001 0.26646 0.30807 0.34333 0.34406 0.34519 0.35168 0.37447 0.41683 0.41737 0.42312 0.43432 0.43544 0.44451 0.45288 0.45481 0.45830 0.46107 0.46177 0.46216 0.46633 0.47929 0.51245 RFO step: Lambda=-4.44959663D-06. 1 2 0.00086314 0.00000067 0.00000064 0.00000003 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 3.65755 3.67667 3.67760 3.39712 3.41080 2.67071 2.68234 2.67801 2.67891 2.67781 2.66515 2.64419 2.67244 2.64629 2.64637 2.68260 2.66013 2.06412 2.67267 2.06494 2.67221 2.06460 2.67206 2.67438 2.02164 2.02195 2.13045 2.06477 2.08797 2.13123 2.04284 2.10912 2.13250 2.05070 2.09999 2.12861 2.05550 2.09908 2.06555 2.12315 2.09448 2.08245 2.08679 2.11395 2.09015 2.07922 2.11381 2.09032 2.08015 2.11272 2.10139 2.10113 2.08067 2.05997 2.11153 2.11169 2.05490 2.13528 2.09301 2.05306 2.13630 2.09382 -0.00016 3.14145 0.00017 -3.14145 0.00012 -3.14147 -0.00012 3.14148 0.00002 -3.14157 -3.14159 0.00000 -0.00003 3.14156 3.14158 -0.00001 -3.14159 0.00001 0.00000 -3.14159 -0.00003 3.14156 3.14159 -0.00001 -3.14156 0.00003 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14158 -3.14159 0.00001 -3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00022 -0.00004 -0.00003 -0.00010 0.00016 -0.00024 0.00021 0.00009 0.00004 -0.00023 0.00037 0.00039 -0.00040 0.00015 0.00019 0.00069 0.00013 -0.00016 0.00017 -0.00006 0.00017 -0.00007 -0.00037 0.00021 0.00016 0.00012 -0.00004 -0.00006 0.00011 -0.00009 0.00000 0.00009 -0.00009 0.00002 0.00007 -0.00006 0.00007 -0.00001 -0.00032 0.00060 -0.00029 -0.00016 0.00003 0.00013 0.00006 -0.00006 0.00000 0.00008 -0.00007 0.00000 0.00037 -0.00044 0.00006 -0.00018 0.00000 0.00018 -0.00005 0.00016 -0.00011 -0.00005 0.00014 -0.00009 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 0.00011 0.00012 0.00011 -0.00062 -0.00071 0.00006 -0.00008 -0.00003 -0.00003 -0.00010 0.00004 0.00000 0.00003 0.00005 0.00004 0.00034 0.00012 0.00001 0.00006 0.00000 0.00006 0.00000 0.00025 0.00005 0.00014 0.00013 -0.00008 -0.00001 0.00009 -0.00004 0.00013 -0.00009 -0.00007 0.00010 -0.00003 -0.00008 0.00009 -0.00001 -0.00014 0.00013 0.00001 0.00023 -0.00008 -0.00015 0.00006 -0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00026 -0.00019 -0.00007 0.00019 -0.00002 -0.00017 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 -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 -0.00133 -0.00040 -0.00036 0.00092 0.00180 -0.00062 0.00060 0.00025 0.00016 -0.00029 0.00074 0.00080 -0.00098 0.00021 0.00031 0.00087 0.00003 -0.00046 0.00028 -0.00017 0.00028 -0.00019 -0.00125 0.00040 0.00034 0.00023 -0.00006 -0.00024 0.00031 -0.00024 -0.00027 0.00051 -0.00020 -0.00003 0.00022 -0.00007 0.00018 -0.00011 -0.00098 0.00201 -0.00103 -0.00116 0.00022 0.00094 0.00015 -0.00025 0.00010 0.00023 -0.00031 0.00008 0.00088 -0.00128 0.00040 -0.00106 0.00008 0.00097 -0.00024 0.00054 -0.00030 -0.00028 0.00048 -0.00020 0.00004 0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00122 -0.00028 -0.00025 0.00030 0.00109 -0.00056 0.00052 0.00023 0.00013 -0.00040 0.00078 0.00080 -0.00095 0.00026 0.00035 0.00121 0.00015 -0.00045 0.00033 -0.00017 0.00034 -0.00019 -0.00100 0.00045 0.00048 0.00037 -0.00014 -0.00025 0.00040 -0.00029 -0.00014 0.00042 -0.00026 0.00008 0.00019 -0.00015 0.00027 -0.00012 -0.00112 0.00214 -0.00102 -0.00093 0.00014 0.00078 0.00021 -0.00029 0.00009 0.00028 -0.00035 0.00006 0.00114 -0.00147 0.00033 -0.00087 0.00006 0.00080 -0.00024 0.00056 -0.00032 -0.00026 0.00050 -0.00023 0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 3.65633 3.67639 3.67734 3.39742 3.41188 2.67015 2.68285 2.67824 2.67904 2.67741 2.66593 2.64499 2.67148 2.64654 2.64672 2.68380 2.66029 2.06367 2.67300 2.06477 2.67255 2.06441 2.67106 2.67483 2.02211 2.02232 2.13030 2.06451 2.08837 2.13094 2.04271 2.10954 2.13224 2.05077 2.10017 2.12846 2.05577 2.09896 2.06443 2.12529 2.09346 2.08152 2.08694 2.11473 2.09036 2.07893 2.11389 2.09061 2.07980 2.11278 2.10253 2.09966 2.08099 2.05910 2.11159 2.11249 2.05466 2.13584 2.09268 2.05280 2.13680 2.09359 -0.00013 3.14148 0.00013 -3.14148 0.00011 -3.14149 -0.00011 3.14149 0.00001 -3.14157 3.14158 0.00000 -0.00002 3.14157 3.14159 -0.00001 -3.14158 0.00001 0.00001 3.14159 -0.00001 3.14157 -3.14159 0.00000 -3.14157 0.00002 0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14158 0.00001 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000693 0.000151 0.005779 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.804386e-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 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 12 18 19 16 17 8 10 9 11 9 12 13 11 14 15 16 17 20 18 21 19 22 17 19 1.9355 1.9456 1.9461 1.7977 1.8049 1.4133 1.4194 1.4171 1.4176 1.417 1.4103 1.3992 1.4142 1.4004 1.4004 1.4196 1.4077 1.0923 1.4143 1.0927 1.4141 1.0925 1.414 1.4152 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002 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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 1 1 8 9 9 17 10 10 18 11 11 19 4 4 12 5 5 13 2 2 14 3 3 15 6 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 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 17 20 20 18 21 21 19 22 22 12 17 17 13 16 16 14 19 19 15 18 18 115.8312 115.8493 122.0656 118.3024 119.632 122.1103 117.0462 120.8434 122.1833 117.4964 120.3203 121.9603 117.7714 120.2683 118.3475 121.6475 120.005 119.3154 119.5645 121.1202 119.757 119.1306 121.1124 119.7667 119.1837 121.0497 120.4005 120.3861 119.2134 118.0275 120.9818 120.9907 117.7372 122.3423 119.9205 117.6318 122.401 119.9672 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 1 1 8 8 9 9 20 20 10 10 21 21 11 11 22 22 4 4 12 12 2 2 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 1 16 1 16 17 20 17 20 7 15 7 15 18 21 18 21 19 22 19 22 4 17 4 17 5 16 5 16 2 19 2 19 3 18 3 18 5 13 5 13 3 15 3 -0.0093 179.9918 0.0095 -179.9918 0.007 -179.9932 -0.0068 179.9936 0.0012 -179.9987 180.0001 0.0002 -0.002 179.9983 179.9991 -0.0007 -179.9996 0.0004 0.0003 180.0002 -0.0015 179.9981 -180.0002 -0.0006 -179.9979 0.002 0.0008 -179.9993 179.9996 0.0 0.0 -179.9996 0.0003 -179.9991 -179.9999 0.0006 180.0 -0.0003 0.0001 179.9997 179.9995 -0.0005 -0.0003 179.9996 -179.9997 0.0003 -0.0001 179.9999 0.0001 180.0004 -180.0005 -0.0002 -0.0001 179.9999 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 486.7451999999997 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,12,16,8,3,2,1,5,4,7,6/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:22BrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s9;s10;s11;s4s12;s5s13s16;s2s14;s3s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.707292 0.000000 9.035653 3.354756 0.000000 3.308997 10.294939 10.770280 0.000000 5.578155 10.741939 10.243089 3.053036 0.000000 2.975730 5.203212 6.075796 5.094389 5.882160 0.000000 5.313871 6.075338 5.206300 5.886159 5.041579 2.928091 0.000000 2.848122 6.446069 6.806865 3.996604 4.487181 1.395817 2.469535 0.000000 4.180512 6.802656 6.447164 4.492693 3.963490 2.466232 1.395706 1.414679 0.000000 4.369191 4.141535 4.678946 6.316233 6.616671 1.397736 2.466025 2.347352 2.737065 0.000000 5.334771 4.678253 4.140966 6.642228 6.275324 2.469683 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-0.60215 0.00084 -1.42004 0.00423 -0.24242 -0.45727 0.63329 0.01149 1.49383 -0.22708 -0.48585 -0.00061 -0.00046 0.17489 -0.29913 -0.49984 0.02575 -0.41665 -1.05300 0.00153 0.03912 -0.93065 -0.00105 -0.17245 -0.00025 1.11488 1.51671 0.00573 0.00056 -0.00038 0.14089 0.17051 0.18418 0.49773 0.00071 -1.95838 -1.24907 -0.12001 -1.56576 -1.66160 -0.00914 1.21286 -0.40477 0.09711 -0.58028 0.00152 0.00025 1.56135 0.24098 -0.37353 0.07597 -0.56146 -0.00042 -0.54476 -0.05309 0.32643 0.38288 -1.21022 0.59402 0.04815 -1.94274 0.27513 -0.23259 0.87966 -0.05910 -1.14213 -1.39800 -0.14970 -0.48724 0.47129 -3.39114 -1.27134 2.80944 -0.22919 -0.28560 0.00000 -0.00753 -0.00313 0.00001 0.04145 0.01264 -0.51619 0.05635 -0.09784 -0.08402 -0.64539 -0.07435 -0.03280 -0.01063 -0.05904 0.07214 -0.16755 -0.07251 -0.01609 0.01038 0.03082 0.16172 0.00551 -0.00041 -0.05309 -0.01007 0.00588 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21474 0.79988 1.39972 0.89689 1.35819 0.49649 0.14131 0.52677 0.02460 0.00793 0.02046 1.21425 0.79538 1.07038 1.23463 1.35870 0.25987 0.39917 0.53894 0.01223 0.01137 0.01698 1.21422 0.79522 1.03165 1.27336 1.35857 0.22996 0.42970 0.53909 0.01084 0.01266 0.01708 0.74383 1.22402 0.97472 1.00918 1.09459 0.91875 1.78597 1.80063 1.80215 0.22797 0.22671 0.22729 0.71855 0.90586 0.91680 0.55988 0.82662 0.94059 0.74382 1.22403 0.97457 1.00949 1.09266 0.91714 1.78911 1.79746 1.80229 0.22770 0.22719 0.22741 0.75825 0.86306 0.91723 0.62723 0.78803 0.94992 1.13230 0.85929 0.94892 0.90950 0.97237 1.16794 1.30876 0.14530 0.34277 0.45904 1.13229 0.85932 0.94739 0.90935 0.97428 1.16669 1.31071 0.13960 0.34637 0.46029 1.17426 0.81396 0.76662 0.23676 0.83067 0.87869 0.88571 -0.13905 -0.08172 0.19330 1.17430 0.81398 0.77076 0.25692 0.82304 0.89589 0.86868 -0.08355 -0.02651 0.21311 1.17430 0.81397 0.77177 0.25817 0.81998 0.89859 0.86907 -0.07825 -0.00855 0.21259 1.17430 0.81396 0.77174 0.25840 0.83850 0.88039 0.86796 -0.08112 0.00758 0.21305 1.17432 0.81394 0.72236 0.80957 0.92866 0.80500 0.86178 0.11571 -0.10257 0.27921 1.17427 0.81405 0.74479 0.56868 0.89419 0.95530 0.80438 0.05272 0.18407 0.21758 1.17429 0.81400 0.74873 0.56727 0.89460 0.95814 0.79521 -0.02727 0.19250 0.20785 1.17429 0.81401 0.74856 0.56251 0.89459 0.95693 0.79715 -0.02012 0.18914 0.21035 1.17425 0.81391 0.73763 0.64654 0.83954 0.91053 0.88052 -0.01789 -0.10633 0.23271 1.17428 0.81393 0.74257 0.63025 0.86069 0.89604 0.86394 0.01316 -0.09887 0.24719 1.17439 0.81398 0.73756 0.69250 0.84387 0.88742 0.84686 0.00025 -0.07762 0.26414 1.17439 0.81398 0.73782 0.69063 0.83187 0.89913 0.84661 -0.00641 -0.07046 0.26380 0.50481 0.20168 0.50456 0.20284 0.50524 0.20416 -0.1153 0.8915 0.0002 0.8989 -159.5106 -142.7667 -151.2409 1.2503 0.0004 0.0011 -8.3378 8.4060 -0.0682 1.2503 0.0004 0.0011 23.5241 63.5900 -0.0244 3.0851 23.4044 -0.0047 15.6049 22.9265 -0.0066 -0.0025 -12056.4763 -2314.0827 -180.0337 82.4636 0.0344 89.0372 -0.1443 0.0447 -0.1907 -2327.9015 -2086.5701 -459.6372 -0.0539 0.0067 33.5340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.7451999999997 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,12,16,8,3,2,1,5,4,7,6/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:22BrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s9;s10;s11;s4s12;s5s13s16;s2s14;s3s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.822490 0.000000 9.198467 3.498878 0.000000 3.346214 10.498090 11.010711 0.000000 5.738185 10.979924 10.432140 3.252411 0.000000 3.034338 5.287504 6.179703 5.218200 6.032685 0.000000 5.361277 6.178526 5.288428 6.034518 5.156052 2.920614 0.000000 2.885720 6.560595 6.930505 4.109931 4.619529 1.413276 2.480150 0.000000 4.218474 6.928767 6.563707 4.618493 4.069826 2.476231 1.417143 1.417035 0.000000 4.448054 4.209484 4.760479 6.477074 6.785677 1.419431 2.476281 2.400061 2.785099 0.000000 5.408878 4.761044 4.208772 6.812882 6.427363 2.480540 1.417616 2.789480 2.402034 1.414194 0.000000 1.935490 7.710698 8.326763 2.798139 4.120813 2.424137 3.756323 1.410335 2.444023 3.693157 4.199692 0.000000 4.766768 8.310167 7.689153 4.110315 2.761713 3.751914 2.401976 2.449283 1.399244 4.184325 3.673864 2.831833 0.000000 5.163711 2.889131 4.270646 7.628841 8.169149 2.410643 3.749824 3.676032 4.185453 1.400355 2.441404 4.833773 5.584673 0.000000 6.752755 4.269767 2.887823 8.193164 7.568223 3.752864 2.412626 4.189859 3.680733 2.440807 1.400399 5.600090 4.813873 2.827011 0.000000 2.940161 8.990962 9.257768 1.797677 2.807954 3.728902 4.237144 2.450835 2.820849 4.850836 5.050142 1.419569 2.455750 6.101833 6.417341 0.000000 4.251102 9.237910 8.961855 2.793301 1.804916 4.227971 3.696820 2.814993 2.422443 5.029966 4.824444 2.444156 1.407681 6.398234 6.074036 1.413993 0.000000 6.567422 1.945612 2.956644 8.895449 9.106016 3.713406 4.233412 4.834648 5.038258 2.434596 2.816253 6.100432 6.402530 1.414315 2.449833 7.285431 7.397501 0.000000 7.252958 2.955391 1.946100 9.142842 8.841838 4.234107 3.713951 5.039152 4.836573 2.815273 2.434542 6.419727 6.080699 2.449467 1.414072 7.419490 7.258983 1.415220 0.000000 5.858747 8.764647 7.696844 4.975963 2.896108 4.631767 2.601358 3.434404 2.158514 4.814440 4.009837 3.924046 1.092287 6.192545 4.915071 3.449945 2.182663 6.823087 6.280609 0.000000 4.838805 2.989770 5.145383 7.660885 8.621652 2.605499 4.628173 4.008983 4.813817 2.155187 3.425530 4.933678 6.192950 1.092719 3.919565 6.302116 6.819962 2.188937 3.447210 6.920895 0.000000 7.549672 5.143138 2.986048 8.633665 7.588725 4.632634 2.611010 4.821529 4.017979 3.425323 2.155654 6.207231 4.914917 3.919407 1.092541 6.836400 6.273794 3.446859 2.187907 4.770337 5.011841 0.000000 0.3258894 0.0660263 0.0549028 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= 206 206 206 206 206 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= 7875 NPrTT= 38311 LenC2= 6896 LenP2D= 22354. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 3.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1568.56726601330 -1568.60308536116 -0.035819347859 -1568.72035784898 -0.117272487824 -1568.71010139899 0.010256449994 -1568.75688066851 -0.046779269521 -1568.76789004522 -0.011009376710 -1568.76821027687 -0.000320231649 -1568.76822687600 -0.000016599133 -1568.76823463133 -0.000007755327 -1568.76823470133 -0.000000070005 -1568.76823475882 -0.000000057489 -1568.76823476152 -0.000000002693 -1568.76823476214 -0.000000000629 -1568.76823476219 -0.000000000043 -1568.76823476219 0.000000000001 -1568.76823476 15 1.537717601795e+03 -6.600994980894e+03 2.035228126806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794399. IVT= 159849 IEndB= 159849 NGot= 402653184 MDV= 132897526 LenX= 132897526 LenY= 132850860 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.53774558e-02 3.50745017e-01 8.75864149e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.000683689 -0.016419096 -0.000003251 -0.015085693 -0.014154182 -0.000001261 -0.016341813 0.012859313 0.000004660 0.042928198 -0.026867649 0.000003639 0.039298090 0.031464462 0.000011058 0.000764623 -0.003615748 0.000004227 -0.001507987 0.004597065 -0.000008654 0.002570028 0.002133938 -0.000011887 0.009123185 0.000262178 0.000009104 -0.007237830 -0.000459620 -0.000010156 -0.005937048 0.000359735 0.000008888 0.000552391 0.012698073 0.000005618 0.001402797 -0.001954361 -0.000001069 -0.000997737 -0.000228197 -0.000000556 -0.001590924 -0.000245038 0.000000135 -0.025840482 0.010182591 -0.000001553 -0.029276230 -0.009771360 -0.000007701 0.003218642 -0.005641978 -0.000002524 0.002963135 0.005858722 0.000002502 -0.000914559 -0.001367720 -0.000000684 0.000499477 0.001839574 0.000002953 0.000726048 -0.001530701 -0.000003489 0.042928198 0.011307290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1568.78402996440 -1568.78407561520 -0.000045650799 -1568.78405822741 0.000017387789 -1568.78408325852 -0.000025031108 -1568.78408404411 -0.000000785586 -1568.78408409558 -0.000000051470 -1568.78408411881 -0.000000023238 -1568.78408411888 -0.000000000065 -1568.78408411917 -0.000000000288 -1568.78408411915 0.000000000015 -1568.78408411918 -0.000000000026 -1568.78408412 11 1.536745743438e+03 -6.544788215683e+03 2.007696110453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794399. IVT= 159849 IEndB= 159849 NGot= 402653184 MDV= 132897526 LenX= 132897526 LenY= 132850860 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= 23220 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -100.733275 -100.731352 -18.856997 -18.856127 -10.023090 -10.020036 -10.016059 -10.015750 -10.008739 -10.006300 -10.004804 -9.997603 -9.997224 -9.956682 -9.955867 -9.955590 -9.212112 -9.210235 -7.038613 -7.036583 -7.023991 -7.023111 -7.022076 -7.021454 -1.056869 -1.024448 -0.869317 -0.846714 -0.813188 -0.806954 -0.781635 -0.778360 -0.772194 -0.732766 -0.712895 -0.701751 -0.681721 -0.630220 -0.615104 -0.590715 -0.568882 -0.546653 -0.512325 -0.482343 -0.473664 -0.463348 -0.456589 -0.442375 -0.435673 -0.425904 -0.402704 -0.398972 -0.397232 -0.390027 -0.387057 -0.375814 -0.372011 -0.370994 -0.331030 -0.328020 -0.325447 -0.306931 -0.301779 -0.295179 -0.290135 -0.286941 -0.275358 -0.266186 -0.262172 -0.256389 -0.247858 -0.238534 -0.209081 -0.097383 -0.090955 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1.422125 1.723093 1.769957 5.834644 5.836579 5.870020 5.875028 5.899548 5.940453 7.064058 8.051148 8.709344 8.796874 8.924293 22.199063 22.243886 22.457524 22.483991 22.507126 22.551821 22.593650 22.618004 22.637548 22.644210 22.750198 22.751356 41.510997 41.515064 217.634293 217.815739 137.016820 137.016851 29.115175 29.115341 15.954790 15.954945 15.955319 15.954295 15.955736 15.955878 15.955913 15.957444 15.956875 15.953157 15.953219 15.953346 21.398396 21.398292 20.478360 20.478531 20.498057 20.498630 20.497993 20.498309 2.410957 2.698208 1.750378 1.498428 2.013700 2.169114 1.405673 0.897391 1.428374 1.466441 1.865492 1.683968 1.982517 1.915475 1.533222 1.646848 1.719949 1.821152 1.392694 1.958625 1.453731 1.627225 1.311777 1.465664 1.305915 1.266316 1.077197 2.027334 1.709953 1.861276 2.424067 1.354505 1.213777 1.328822 1.475898 2.154356 1.478917 2.197976 1.093974 1.298891 2.099803 0.750580 1.651313 1.388743 0.776960 1.074166 1.391598 1.404438 1.977424 2.010989 1.668274 1.421079 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9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21633 0.79369 1.39856 0.88443 1.35980 0.50491 0.14796 0.53453 0.02397 0.00741 0.02070 1.21576 0.79157 1.07177 1.21864 1.36093 0.27582 0.39848 0.54405 0.01218 0.01193 0.01736 1.21573 0.79135 1.03262 1.25786 1.36076 0.24656 0.42850 0.54433 0.01084 0.01328 0.01747 0.74385 1.22399 0.97509 1.00942 1.09776 0.92046 1.78512 1.79946 1.80248 0.22850 0.22709 0.22751 0.70151 0.88726 0.91801 0.60366 0.83895 0.95652 0.74385 1.22400 0.97492 1.00978 1.09524 0.92144 1.78862 1.79595 1.80261 0.22819 0.22764 0.22764 0.74608 0.83958 0.91823 0.67255 0.80007 0.96619 1.13234 0.85929 0.94928 0.91620 0.95865 1.16580 1.30713 0.15550 0.35169 0.46302 1.13233 0.85931 0.94763 0.91646 0.96031 1.16415 1.30921 0.15301 0.35740 0.46558 1.17430 0.81399 0.76609 0.25535 0.82315 0.87478 0.87840 -0.13304 -0.07894 0.19541 1.17434 0.81400 0.77034 0.27217 0.81374 0.89104 0.86358 -0.07363 -0.02974 0.21361 1.17434 0.81399 0.77068 0.27690 0.80979 0.89412 0.86509 -0.07728 -0.01282 0.21319 1.17434 0.81399 0.77069 0.27599 0.82908 0.87632 0.86337 -0.07831 0.00364 0.21320 1.17439 0.81396 0.72424 0.80892 0.91636 0.78982 0.85592 0.08116 -0.05835 0.27630 1.17428 0.81407 0.74617 0.56726 0.88724 0.95825 0.80252 0.03244 0.18700 0.22091 1.17431 0.81402 0.74926 0.56895 0.88734 0.95897 0.79384 -0.04368 0.19362 0.21334 1.17430 0.81403 0.74908 0.56437 0.88724 0.95756 0.79592 -0.03934 0.19038 0.21593 1.17438 0.81396 0.73256 0.70057 0.80838 0.89013 0.86642 -0.00955 -0.11317 0.23279 1.17441 0.81398 0.73791 0.67600 0.83238 0.87251 0.85166 0.00461 -0.11958 0.24554 1.17446 0.81401 0.73771 0.70669 0.82977 0.87251 0.83888 0.00960 -0.06105 0.26109 1.17446 0.81401 0.73804 0.70461 0.81739 0.88465 0.83846 0.00563 -0.05709 0.26061 0.50425 0.20118 0.50498 0.20332 0.50551 0.20531 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 Br Cl Cl O O C C C C C C C C C C C C H H H 0.107700 0.081510 0.080706 0.053371 0.017408 -0.258888 -0.265383 0.430519 0.290554 0.272001 0.257701 -0.382708 -0.390135 -0.309969 -0.309486 -0.096478 -0.089417 -0.183689 -0.180772 0.294577 0.291699 0.289179 0.00000 -2.22439351e-01 3.55654246e-01 7.33166369e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5654 0.9040 0.0002 1.0662 -161.7575 -142.9436 -152.0081 1.0919 0.0001 0.0014 -9.5211 9.2928 0.2283 1.0919 0.0001 0.0014 8.5449 63.0120 -0.0043 -0.1534 22.0835 -0.0012 14.1862 23.0767 -0.0008 -0.0026 -12573.4188 -2417.7876 -181.4546 71.3895 0.0286 88.1165 -0.1705 0.0470 -0.2171 -2404.6330 -2173.6960 -479.8853 -0.0420 0.0109 33.6024 0 -1568.7840841 3.876E-9 2.573E-4 -7.0787145,6.9089558,0.1697587,0.8117698,0.0000756,0.0010239 C01 [X(C12H3Br3Cl2O2)] -0.2224394 0.3556542 0.0000733 @ -0.000257330 0.000209526 -0.000000333 0.000060738 -0.000021185 0.000000073 0.000054999 0.000030841 -0.000000099 0.000018069 0.000253835 -0.000000077 0.000101785 0.000130247 -0.000000126 0.000400398 0.000165626 0.000001981 -0.000024648 -0.000073739 -0.000000155 -0.000499007 0.000257352 -0.000000796 -0.000135883 -0.000508255 0.000000159 -0.000143789 0.000468548 -0.000000650 0.000173077 -0.000353786 -0.000000105 0.000100177 -0.000985920 -0.000000227 0.000304584 0.000735848 0.000000218 -0.000002435 -0.000154163 -0.000000302 -0.000076409 0.000133962 -0.000000015 0.000303459 0.000664053 0.000000697 0.000044215 -0.000774400 -0.000000242 -0.000235220 -0.000150184 0.000000250 -0.000216266 0.000131218 -0.000000059 -0.000033868 -0.000159158 -0.000000078 0.000026326 0.000063637 -0.000000315 0.000037028 -0.000063903 0.000000202 486.7451999999997 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,12,16,8,3,2,1,5,4,7,6/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:22BrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s9;s10;s11;s4s12;s5s13s16;s2s14;s3s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000183017 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Br3Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 486.7451999999997 0 1 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,12,16,8,3,2,1,5,4,7,6/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:22BrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s9;s10;s11;s4s12;s5s13s16;s2s14;s3s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22115.inp" -scrdir="/scratch/" chk=000183017-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 000183017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000960 0.000263 0.005484 0.001271 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.135555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1431.5622828733 215 477 215 73 73 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 0 486.7451999999997 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,12,16,8,3,2,1,5,4,7,6/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:22BrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s9;s10;s11;s4s12;s5s13s16;s2s14;s3s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.822491 0.000000 9.198467 3.498878 0.000000 3.346214 10.498090 11.010711 0.000000 5.738185 10.979924 10.432139 3.252411 0.000000 3.034338 5.287505 6.179703 5.218199 6.032685 0.000000 5.361277 6.178526 5.288427 6.034518 5.156052 2.920614 0.000000 2.885720 6.560595 6.930504 4.109931 4.619529 1.413276 2.480149 0.000000 4.218474 6.928768 6.563707 4.618493 4.069825 2.476231 1.417144 1.417034 0.000000 4.448055 4.209484 4.760478 6.477074 6.785677 1.419432 2.476281 2.400061 2.785100 0.000000 5.408878 4.761044 4.208772 6.812883 6.427364 2.480540 1.417616 2.789480 2.402035 1.414193 0.000000 1.935491 7.710698 8.326763 2.798139 4.120812 2.424137 3.756322 1.410335 2.444023 3.693157 4.199692 0.000000 4.766768 8.310167 7.689153 4.110315 2.761712 3.751914 2.401976 2.449283 1.399244 4.184326 3.673865 2.831833 0.000000 5.163711 2.889131 4.270646 7.628841 8.169149 2.410644 3.749825 3.676032 4.185454 1.400355 2.441404 4.833773 5.584674 0.000000 6.752755 4.269768 2.887823 8.193164 7.568222 3.752865 2.412625 4.189859 3.680733 2.440806 1.400398 5.600090 4.813873 2.827012 0.000000 2.940161 8.990963 9.257768 1.797677 2.807953 3.728902 4.237144 2.450836 2.820849 4.850837 5.050142 1.419570 2.455750 6.101834 6.417341 0.000000 4.251102 9.237911 8.961855 2.793301 1.804916 4.227971 3.696820 2.814993 2.422443 5.029967 4.824444 2.444157 1.407681 6.398235 6.074035 1.413993 0.000000 6.567422 1.945612 2.956644 8.895449 9.106016 3.713406 4.233412 4.834648 5.038258 2.434595 2.816253 6.100431 6.402530 1.414314 2.449834 7.285431 7.397501 0.000000 7.252959 2.955391 1.946099 9.142842 8.841838 4.234108 3.713951 5.039152 4.836574 2.815273 2.434542 6.419727 6.080699 2.449468 1.414072 7.419491 7.258984 1.415221 0.000000 5.858747 8.764648 7.696844 4.975962 2.896109 4.631766 2.601358 3.434403 2.158513 4.814439 4.009838 3.924045 1.092286 6.192545 4.915070 3.449945 2.182662 6.823087 6.280609 0.000000 4.838805 2.989771 5.145383 7.660885 8.621651 2.605499 4.628173 4.008983 4.813817 2.155187 3.425530 4.933678 6.192949 1.092719 3.919564 6.302116 6.819962 2.188936 3.447210 6.920894 0.000000 7.549672 5.143138 2.986049 8.633665 7.588725 4.632634 2.611010 4.821529 4.017979 3.425323 2.155653 6.207230 4.914917 3.919407 1.092540 6.836400 6.273794 3.446859 2.187906 4.770337 5.011840 0.000000 C12H3Br3Cl2O2 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 0 486.7451999999997 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,12,16,8,3,2,1,5,4,7,6/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:22BrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s9;s10;s11;s4s12;s5s13s16;s2s14;s3s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3258894 0.0660263 0.0549028 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= 7875 NPrTT= 38311 LenC2= 6896 LenP2D= 22354. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 3.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1568.60060797316 -1568.62880279749 -0.028194824331 -1568.73350656827 -0.104703770788 -1568.72309205981 0.010414508467 -1568.77018648324 -0.047094423435 -1568.78368053628 -0.013494053037 -1568.78399684740 -0.000316311124 -1568.78401656728 -0.000019719880 -1568.78402857812 -0.000012010832 -1568.78402867825 -0.000000100134 -1568.78402876261 -0.000000084359 -1568.78402876606 -0.000000003447 -1568.78402876678 -0.000000000729 -1568.78402876682 -0.000000000034 -1568.78402876687 -0.000000000050 -1568.78402877 15 1.536745905943e+03 -6.544788362874e+03 2.007696145291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794739. IVT= 160189 IEndB= 160189 NGot= 402653184 MDV= 132897186 LenX= 132897186 LenY= 132850520 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= 23220 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= 402652745 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274641649. 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= 23220 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. 67 vectors produced by pass 0 Test12= 1.50D-14 1.45D-09 XBig12= 7.59D+02 1.53D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.50D-14 1.45D-09 XBig12= 1.56D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 1.50D-14 1.45D-09 XBig12= 1.59D+00 1.62D-01. 66 vectors produced by pass 3 Test12= 1.50D-14 1.45D-09 XBig12= 3.93D-03 9.73D-03. 66 vectors produced by pass 4 Test12= 1.50D-14 1.45D-09 XBig12= 1.63D-06 1.79D-04. 26 vectors produced by pass 5 Test12= 1.50D-14 1.45D-09 XBig12= 3.00D-10 2.49D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.45D-09 XBig12= 9.57D-14 3.82D-08. 2 vectors produced by pass 7 Test12= 1.50D-14 1.45D-09 XBig12= 4.74D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.361 11.925 226.033 -0.004 0.027 68.380 598.940 16.492 466.927 -0.005 0.062 97.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1674.300S 2017-10-16T08:21:37.000+02:00 -100.73328 -100.73134 -18.85699 -18.85613 -10.02308 -10.02003 -10.01606 -10.01575 -10.00874 -10.00630 -10.00480 -9.99761 -9.99723 -9.95668 -9.95587 -9.95559 -9.21212 -9.21023 -7.03862 -7.03657 -7.02400 -7.02312 -7.02207 -7.02145 -1.05687 -1.02445 -0.86932 -0.84672 -0.81319 -0.80695 -0.78164 -0.77837 -0.77219 -0.73277 -0.71290 -0.70175 -0.68172 -0.63022 -0.61510 -0.59072 -0.56888 -0.54665 -0.51232 -0.48234 -0.47366 -0.46335 -0.45658 -0.44238 -0.43567 -0.42590 -0.40270 -0.39897 -0.39723 -0.39003 -0.38706 -0.37582 -0.37201 -0.37100 -0.33103 -0.32802 -0.32545 -0.30694 -0.30178 -0.29518 -0.29013 -0.28694 -0.27536 -0.26619 -0.26217 -0.25639 -0.24786 -0.23853 -0.20908 -0.09738 -0.09095 -0.08796 -0.08328 -0.08103 -0.05363 -0.04320 -0.03604 -0.01310 -0.00634 0.01804 0.03774 0.03811 0.04159 0.04687 0.04748 0.04920 0.05702 0.06205 0.07083 0.07893 0.08097 0.09962 0.12441 0.12967 0.15204 0.15641 0.17441 0.18554 0.19278 0.19914 0.22026 0.22535 0.22873 0.24072 0.25766 0.26330 0.28876 0.30086 0.30095 0.31064 0.31232 0.32247 0.32258 0.32376 0.33424 0.34323 0.34981 0.35064 0.35277 0.35841 0.36367 0.36730 0.37053 0.37330 0.37607 0.38171 0.39192 0.40392 0.41429 0.41601 0.41763 0.42153 0.43134 0.43863 0.44615 0.45191 0.45764 0.46491 0.48091 0.48972 0.50040 0.50580 0.54802 0.55495 0.56436 0.57199 0.57885 0.60732 0.63388 0.64115 0.65212 0.66104 0.67221 0.69110 0.69369 0.70252 0.71149 0.73630 0.77990 0.83888 0.84428 0.85564 0.85604 0.86097 0.87355 0.92248 0.93318 0.95429 0.96512 0.97852 0.98776 1.00398 1.03020 1.04202 1.09387 1.10866 1.18122 1.18903 1.21281 1.27841 1.35164 1.42212 1.72312 1.76997 5.83467 5.83657 5.87004 5.87503 5.89954 5.94045 7.06402 8.05115 8.70933 8.79689 8.92430 22.19906 22.24389 22.45752 22.48399 22.50713 22.55182 22.59365 22.61801 22.63755 22.64421 22.75020 22.75136 41.51100 41.51507 217.63430 217.81574 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 Br Cl Cl O O C C C C C C C C C C C C H H H 0.107728 0.081456 0.080675 0.053367 0.017413 -0.258965 -0.265457 0.430615 0.290612 0.272084 0.257715 -0.382876 -0.390123 -0.310001 -0.309555 -0.096466 -0.089370 -0.183494 -0.180840 0.294579 0.291710 0.289192 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 19 Br Br Br Cl Cl O O C C C C C C C C C C C C 0.107728 0.081456 0.080675 0.053367 0.017413 -0.258965 -0.265457 0.430615 0.290612 0.272084 0.257715 -0.382876 -0.095544 -0.018291 -0.020363 -0.096466 -0.089370 -0.183494 -0.180840 0.00000 -2.46402202e-01 3.39326679e-01 7.28813806e-05 3.70361401e+02 1.19252035e+01 2.26032648e+02 -4.30670944e-03 2.65659181e-02 6.83802649e+01 -5.0071 -2.1691 -2.1637 -0.0004 0.0008 0.0016 21.3574 29.2126 66.6431 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 21.3529 29.2113 66.6414 73.4379 106.8428 116.2465 128.2477 135.6627 162.2606 163.4218 189.7239 212.2115 223.3162 254.1722 282.5879 295.2485 355.5418 356.1987 362.7217 380.5083 443.3123 465.5502 518.3716 522.3864 538.7741 578.9780 595.8679 602.2301 611.8638 661.4944 689.8294 701.7707 738.4251 772.3669 849.6807 850.2061 854.5237 875.4926 878.3225 928.0783 1088.7961 1100.7691 1108.7640 1150.6748 1215.2046 1225.9340 1274.0175 1330.3463 1348.9922 1361.9448 1366.7192 1424.1695 1459.7066 1552.3880 1570.1351 1584.7837 1622.2394 3179.4830 3182.3837 3187.1607 19.2045 33.2788 30.6977 31.1099 8.9898 53.9840 10.3106 34.7191 11.3160 33.6105 36.4055 26.9413 6.5346 19.9575 7.8679 21.7464 11.1181 12.0887 12.3831 15.1678 3.0838 8.1327 4.5203 8.0775 8.8896 11.6881 12.1496 10.2400 9.9463 4.1300 9.1897 7.4033 7.9605 9.2357 8.3094 1.4102 1.4174 9.1668 1.3890 12.0134 1.8288 7.1812 8.9112 1.8720 4.5149 1.2764 4.6446 9.2030 9.4792 8.3452 7.0594 5.3274 3.9385 10.9413 8.2716 10.6825 8.8650 1.0925 1.0931 1.0930 0.0052 0.0167 0.0803 0.0989 0.0605 0.4298 0.0999 0.3765 0.1755 0.5289 0.7721 0.7148 0.1920 0.7596 0.3702 1.1169 0.8281 0.9037 0.9599 1.2939 0.3571 1.0385 0.7156 1.2987 1.5204 2.3084 2.5416 2.1881 2.1939 1.0648 2.5765 2.1482 2.5574 3.2462 3.5345 0.6006 0.6098 4.1398 0.6313 6.0966 1.2773 5.1267 6.4545 1.4604 3.9282 1.1302 4.4417 9.5964 10.1634 9.1202 7.7692 6.3664 4.9443 15.5353 12.0147 15.8075 13.7455 6.5069 6.5228 6.5413 0.0016 0.0023 0.0680 0.0011 0.1526 0.0684 0.0812 0.2997 0.2881 0.0743 0.0378 0.0234 0.6051 0.1820 1.1807 0.1059 0.8165 0.0014 6.5222 14.2309 10.3376 7.9939 0.7139 1.6327 0.5163 0.0382 0.0008 0.1881 3.9789 0.1048 20.5574 4.3740 4.6064 80.3957 80.7334 2.0037 22.8960 159.8504 53.4847 18.6538 84.3731 34.6110 3.5129 65.3865 16.6842 1.4673 254.7822 1.7451 91.5284 115.9617 17.9523 778.6950 384.6235 67.5532 11.4804 12.0757 12.5988 2.3224 1.7986 3.9243 35 35 35 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 0.06 0.00 0.00 0.29 0.00 0.00 0.27 0.00 0.00 -0.38 0.00 0.00 -0.43 0.00 0.00 -0.24 0.00 0.00 -0.25 0.00 0.00 -0.27 0.00 0.00 -0.30 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 -0.24 0.00 0.00 0.27 0.00 0.00 -0.31 0.00 0.00 0.38 0.00 0.00 0.16 0.00 0.00 -0.26 0.00 0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 -0.24 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 -0.31 0.00 0.00 -0.33 0.00 0.00 0.12 0.00 0.00 0.26 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.67 0.00 0.00 0.44 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 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0.02 0.14 0.00 0.06 0.02 0.00 0.16 0.03 0.00 0.03 0.10 0.00 -0.01 0.14 0.00 0.09 -0.02 0.00 0.15 -0.02 0.00 0.05 0.10 0.00 0.02 0.09 0.00 0.21 0.04 0.00 0.05 0.10 0.00 -0.04 0.14 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 0.25 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 0.18 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.21 0.00 0.00 -0.42 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 -0.27 0.00 0.00 -0.34 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.47 0.36 -0.01 0.00 0.16 -0.19 0.00 -0.30 0.19 0.00 -0.11 -0.15 0.00 0.14 -0.27 0.00 -0.16 0.10 0.00 -0.04 0.11 0.00 -0.08 0.00 0.00 -0.04 0.03 0.00 -0.12 0.19 0.00 -0.12 0.19 0.00 -0.08 -0.04 0.00 0.00 -0.01 0.00 -0.13 0.22 0.00 -0.16 0.18 0.00 -0.08 -0.06 0.00 -0.01 -0.07 0.00 -0.14 0.18 0.00 -0.20 0.19 0.00 0.05 -0.01 0.00 -0.12 0.22 0.00 -0.16 0.18 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.15 0.00 0.00 0.27 0.00 0.00 0.38 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 -0.37 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 -0.27 0.00 0.00 -0.33 0.00 0.00 -0.23 0.00 0.00 -0.15 0.00 0.00 -0.35 0.00 0.00 -0.31 0.00 0.00 0.03 0.03 0.31 0.00 -0.31 -0.16 0.00 0.15 0.05 0.00 -0.10 -0.10 0.00 0.42 -0.30 0.00 0.04 0.05 0.00 -0.07 0.02 0.00 -0.02 0.16 0.00 0.01 0.15 0.00 -0.03 -0.10 0.00 -0.02 -0.10 0.00 -0.03 0.19 0.00 0.07 0.15 0.00 -0.02 -0.17 0.00 -0.04 -0.19 0.00 -0.01 0.11 0.00 0.08 0.10 0.00 -0.08 -0.24 0.00 -0.02 -0.22 0.00 0.10 0.16 0.00 0.04 -0.16 0.00 -0.11 -0.20 0.00 -0.14 -0.16 0.00 -0.10 -0.10 0.00 -0.18 0.09 0.00 0.45 0.65 0.00 0.30 -0.22 0.00 0.05 0.01 0.00 0.05 -0.04 0.00 0.12 -0.03 0.00 0.09 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.15 -0.06 0.00 0.10 0.01 0.00 -0.05 0.02 0.00 -0.04 -0.01 0.00 0.14 -0.01 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 -0.09 0.02 0.00 0.09 0.00 0.00 -0.07 0.01 0.00 -0.02 -0.01 0.00 0.04 -0.01 0.00 0.16 0.12 0.00 0.18 -0.08 0.00 -0.26 0.39 0.00 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