Gaussian 09 GINC-KIMIK2072 CBGUSER 000198521 EM64L-G09RevD.01 3-Nov-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 264.4527999999999 0 1 AuxInfo=1/0/N:13,14,15,9,10,12,11,1,2,3,8,6,7,4,5/E:(1,2)(4,5)(8,9)/CRV:7.3,11.2,14.1,15.1/rA:27ClClClO1O1NNN2CCC3CCCCHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s6;s4s6s7;s7;s1s9;s2s10;s3s12;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20121.inp" -scrdir="/scratch/" chk=000198521.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 000198521 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 1 2 3 4 5 6 6 6 7 7 7 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 13 14 15 11 8 9 10 11 8 11 12 13 16 17 14 18 19 15 20 21 22 23 24 25 26 27 1.7885 1.7833 1.7898 1.2168 1.1926 1.4785 1.4891 1.4001 1.3487 1.4694 1.4999 1.5301 1.1168 1.1157 1.5296 1.1117 1.1233 1.5263 1.1169 1.1185 1.1075 1.1071 1.1073 1.1057 1.1076 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 9 9 10 8 8 11 5 6 6 6 13 13 16 6 6 6 14 14 18 4 4 6 7 7 7 15 15 20 1 1 1 9 9 22 2 2 2 10 10 24 3 3 3 12 12 26 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 11 11 12 12 7 13 16 17 16 17 17 14 18 19 18 19 19 6 7 7 15 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 116.7382 127.1784 115.6163 120.8258 123.4701 115.2935 118.6363 110.9087 109.3972 111.9492 109.4206 110.3295 104.6299 111.4355 109.4995 108.5527 110.6193 109.7587 106.8454 121.3617 117.7749 120.756 109.7923 108.9339 109.4345 110.8678 111.1232 106.614 110.0351 107.2698 107.2857 111.1213 112.5303 108.3854 108.7726 108.0835 107.6815 111.1874 112.736 108.2209 107.7049 107.9249 107.8353 112.3304 112.3317 108.5254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 11 12 8 8 12 12 8 8 8 11 11 11 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 16 17 13 16 17 14 18 19 14 18 19 4 7 4 7 5 5 4 6 4 6 15 20 21 15 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 -91.2216 29.5671 145.0724 97.0136 -142.1977 -26.6925 -84.8368 37.8722 154.1753 87.892 -149.3989 -33.0958 -170.774 5.3736 17.3818 -166.4706 174.4117 2.1167 -141.2283 42.4894 31.666 -144.6162 -96.7817 24.7977 141.0021 90.5342 -147.8864 -31.682 -78.11 163.2294 41.473 161.1151 42.4545 -79.3018 46.5187 -72.1418 166.1018 -58.1506 -177.0557 61.2063 179.785 60.8799 -60.858 62.1299 -56.7753 -178.5132 177.9373 59.2264 -63.4613 57.5233 -61.1876 176.1247 -60.8564 -179.5673 57.745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 8001 NPrTT= 38574 LenC2= 7075 LenP2D= 22361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.38D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00215 0.00347 0.00403 0.00437 0.00581 0.00904 0.01081 0.01722 0.02240 0.03202 0.04197 0.04335 0.04579 0.04934 0.05248 0.05326 0.05411 0.05526 0.05677 0.05746 0.05906 0.06071 0.06502 0.09116 0.09603 0.09747 0.12558 0.13345 0.14227 0.15494 0.15929 0.15964 0.15997 0.16088 0.16405 0.20397 0.22040 0.22288 0.22682 0.22904 0.23230 0.24093 0.24877 0.25149 0.25240 0.27039 0.27338 0.28465 0.29256 0.29856 0.30784 0.31237 0.31596 0.31837 0.31974 0.32043 0.32265 0.32636 0.32857 0.32865 0.32891 0.32916 0.33076 0.33518 0.34401 0.34968 0.37143 0.40969 0.43154 0.46945 0.57556 0.80534 0.88499 0.97821 RFO step: Lambda=-4.37188345D-07. 1 2 3 0.00182095 0.00000132 0.00000000 0.00000101 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A39 A40 A41 A42 A43 A44 A45 A46 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 3.57202 3.55853 3.56173 2.38802 2.40822 2.78600 2.80118 2.62165 2.68086 2.75044 2.80692 2.89746 2.09486 2.07132 2.88792 2.10127 2.08087 2.90479 2.08551 2.07876 2.07978 2.07918 2.07919 2.08012 2.07708 2.07726 2.05912 2.19650 2.01198 2.06291 2.11614 2.07872 1.98616 1.98845 1.90802 1.91176 1.89212 1.91504 1.84268 1.99910 1.92471 1.86700 1.88434 1.92742 1.85636 2.15454 2.06740 2.06118 1.92353 1.88405 1.87632 1.91854 1.94262 1.91745 1.93289 1.84523 1.83538 1.92602 1.99521 1.92140 1.94263 1.85202 1.84119 1.91369 1.99542 1.91249 1.88995 1.84768 1.85238 1.96201 1.96261 1.94125 -1.06989 1.04980 3.06107 1.87332 -2.29018 -0.27892 -0.84980 1.27977 -2.99173 2.46940 -1.68422 0.32746 -2.81980 0.33331 0.12810 -3.00198 2.99799 0.09891 -2.45639 0.67428 0.44801 -2.70451 -1.59051 0.50500 2.57262 1.79575 -2.39194 -0.32431 -1.09900 -3.13612 0.97022 3.05570 1.01858 -1.15827 1.05145 -0.98567 3.12067 -1.02076 -3.06452 1.06325 3.11100 1.06724 -1.08818 1.08815 -0.95561 -3.11103 -3.12867 1.11949 -1.08753 1.07996 -0.95506 3.12110 -1.04854 -3.08357 0.99260 -0.00010 -0.00009 -0.00003 0.00006 0.00039 0.00005 -0.00001 -0.00007 -0.00003 0.00001 -0.00002 -0.00006 0.00001 0.00004 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00007 -0.00004 0.00011 -0.00005 0.00003 0.00002 0.00015 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00011 0.00003 -0.00014 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00004 0.00004 0.00010 0.00005 0.00008 0.00000 -0.00007 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00009 0.00012 -0.00008 0.00010 -0.00004 0.00007 -0.00001 0.00001 -0.00020 -0.00004 0.00000 0.00021 0.00002 0.00011 -0.00011 0.00010 -0.00007 0.00000 -0.00003 -0.00003 -0.00007 0.00009 0.00013 -0.00004 -0.00002 -0.00009 -0.00004 0.00007 0.00006 -0.00005 -0.00006 0.00010 -0.00009 0.00004 0.00012 -0.00006 -0.00004 -0.00009 0.00009 -0.00004 -0.00004 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00112 -0.00126 -0.00137 -0.00142 -0.00156 -0.00167 0.00001 -0.00009 -0.00013 0.00026 0.00016 0.00012 0.00028 0.00053 -0.00001 0.00024 0.00002 -0.00060 -0.00107 -0.00130 -0.00048 -0.00072 0.00026 0.00020 0.00025 -0.00037 -0.00042 -0.00038 -0.00043 -0.00047 -0.00053 -0.00018 -0.00021 -0.00027 -0.00032 -0.00035 -0.00041 -0.00030 -0.00025 -0.00020 -0.00018 -0.00013 -0.00008 -0.00010 -0.00004 0.00001 -0.00030 -0.00032 -0.00035 -0.00028 -0.00030 -0.00033 -0.00028 -0.00029 -0.00032 -0.00041 -0.00035 -0.00021 0.00001 0.00029 0.00022 -0.00002 -0.00011 -0.00016 0.00011 -0.00014 -0.00021 0.00006 0.00008 -0.00007 0.00011 0.00004 0.00008 -0.00002 0.00003 0.00000 -0.00001 0.00008 0.00000 0.00001 0.00006 -0.00017 0.00014 0.00015 0.00027 -0.00003 -0.00006 0.00036 -0.00014 0.00016 -0.00006 0.00020 -0.00016 0.00002 0.00006 -0.00007 -0.00010 -0.00007 0.00023 -0.00005 0.00015 -0.00015 0.00001 0.00003 0.00007 -0.00001 -0.00003 -0.00007 0.00003 -0.00010 0.00013 0.00016 -0.00001 -0.00008 -0.00009 0.00026 0.00017 -0.00009 -0.00011 -0.00005 -0.00016 0.00006 0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00129 0.00157 0.00164 0.00207 0.00235 0.00243 0.00083 0.00072 0.00057 0.00012 0.00002 -0.00014 -0.00063 -0.00104 0.00010 -0.00031 -0.00029 -0.00117 -0.00167 -0.00129 -0.00081 -0.00042 0.00006 0.00008 0.00014 -0.00087 -0.00086 -0.00080 -0.00007 -0.00016 0.00002 -0.00032 -0.00042 -0.00024 -0.00037 -0.00046 -0.00028 0.00052 0.00022 0.00056 0.00062 0.00033 0.00066 0.00061 0.00031 0.00065 -0.00020 -0.00027 -0.00020 -0.00028 -0.00035 -0.00028 -0.00024 -0.00031 -0.00024 -0.00038 -0.00035 -0.00017 0.00006 0.00038 0.00027 0.00006 -0.00011 -0.00024 0.00017 -0.00013 -0.00020 0.00004 0.00008 -0.00007 0.00011 0.00004 0.00005 -0.00001 0.00003 0.00000 0.00000 0.00010 0.00002 0.00000 0.00005 -0.00025 0.00026 0.00007 0.00037 -0.00007 0.00002 0.00035 -0.00013 -0.00004 -0.00010 0.00020 0.00005 0.00004 0.00017 -0.00018 0.00000 -0.00014 0.00022 -0.00009 0.00012 -0.00022 0.00010 0.00016 0.00003 -0.00004 -0.00012 -0.00012 0.00009 -0.00004 0.00008 0.00010 0.00009 -0.00016 -0.00005 0.00039 0.00011 -0.00014 -0.00020 0.00005 -0.00020 0.00002 0.00006 -0.00005 0.00000 0.00000 -0.00003 0.00017 0.00030 0.00027 0.00066 0.00079 0.00076 0.00084 0.00064 0.00044 0.00038 0.00018 -0.00002 -0.00036 -0.00051 0.00009 -0.00007 -0.00027 -0.00177 -0.00274 -0.00259 -0.00129 -0.00114 0.00031 0.00028 0.00038 -0.00124 -0.00128 -0.00117 -0.00050 -0.00063 -0.00051 -0.00050 -0.00063 -0.00051 -0.00068 -0.00081 -0.00069 0.00022 -0.00002 0.00036 0.00044 0.00020 0.00059 0.00051 0.00027 0.00065 -0.00050 -0.00059 -0.00055 -0.00056 -0.00065 -0.00061 -0.00052 -0.00060 -0.00057 3.57164 3.55819 3.56156 2.38808 2.40860 2.78627 2.80124 2.62154 2.68062 2.75061 2.80680 2.89726 2.09490 2.07140 2.88786 2.10138 2.08092 2.90484 2.08550 2.07879 2.07978 2.07918 2.07929 2.08014 2.07708 2.07731 2.05886 2.19676 2.01206 2.06328 2.11607 2.07874 1.98651 1.98832 1.90798 1.91166 1.89232 1.91508 1.84272 1.99927 1.92453 1.86700 1.88419 1.92764 1.85627 2.15466 2.06718 2.06129 1.92370 1.88408 1.87629 1.91842 1.94250 1.91754 1.93285 1.84531 1.83548 1.92611 1.99505 1.92134 1.94302 1.85214 1.84106 1.91349 1.99547 1.91229 1.88997 1.84774 1.85233 1.96201 1.96261 1.94123 -1.06972 1.05010 3.06134 1.87397 -2.28939 -0.27816 -0.84896 1.28041 -2.99129 2.46977 -1.68404 0.32744 -2.82016 0.33280 0.12818 -3.00205 2.99772 0.09714 -2.45912 0.67169 0.44673 -2.70564 -1.59019 0.50528 2.57300 1.79450 -2.39321 -0.32549 -1.09950 -3.13675 0.96971 3.05520 1.01795 -1.15878 1.05077 -0.98648 3.11998 -1.02054 -3.06454 1.06361 3.11145 1.06744 -1.08759 1.08866 -0.95534 -3.11038 -3.12918 1.11890 -1.08809 1.07940 -0.95571 3.12048 -1.04906 -3.08417 0.99203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000048 0.007983 0.001821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.359964e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 7 7 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 13 14 15 11 8 9 10 11 8 11 12 13 16 17 14 18 19 15 20 21 22 23 24 25 26 27 1.8902 1.8831 1.8848 1.2637 1.2744 1.4743 1.4823 1.3873 1.4186 1.4555 1.4854 1.5333 1.1086 1.0961 1.5282 1.1119 1.1012 1.5371 1.1036 1.1 1.1006 1.1003 1.1003 1.1008 1.0991 1.0992 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 A39 A40 A41 A42 A43 A44 A45 A46 9 9 10 8 8 11 5 6 6 6 13 13 16 6 6 6 14 14 18 4 4 6 7 7 7 15 15 20 1 1 1 9 9 22 2 2 2 10 10 24 3 3 3 12 12 26 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 11 11 12 12 7 13 16 17 16 17 17 14 18 19 18 19 19 6 7 7 15 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 117.9786 125.8501 115.2782 118.196 121.2459 119.1018 113.7984 113.9296 109.3218 109.5357 108.4107 109.7235 105.5777 114.5399 110.2779 106.971 107.9647 110.4332 106.3616 123.4463 118.4534 118.0971 110.2104 107.9481 107.5053 109.9244 111.3037 109.8618 110.7464 105.724 105.1596 110.3528 114.3172 110.0879 111.3046 106.1132 105.4926 109.6464 114.3293 109.5778 108.2862 105.8644 106.1337 112.4147 112.4493 111.2256 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 11 12 8 8 12 12 8 8 8 11 11 11 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 16 17 13 16 17 14 18 19 14 18 19 4 7 4 7 5 5 4 6 4 6 15 20 21 15 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 -61.2999 60.1491 175.3862 107.3332 -131.2178 -15.9807 -48.6898 73.3257 -171.4136 141.486 -96.4985 18.7622 -161.5626 19.0971 7.3394 -172.0008 171.7721 5.667 -140.7406 38.6332 25.6694 -154.9568 -91.1293 28.9342 147.4003 102.8886 -137.0479 -18.5818 -62.9679 -179.6865 55.5894 175.079 58.3604 -66.3637 60.2439 -56.4747 178.8012 -58.485 -175.5839 60.9195 178.2474 61.1484 -62.3482 62.3465 -54.7525 -178.2491 -179.2598 64.142 -62.3111 61.8771 -54.7211 178.8257 -60.0771 -176.6753 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.4527999999999 AuxInfo=1/0/N:13,14,15,9,10,12,11,1,2,3,8,6,7,4,5/E:(1,2)(4,5)(8,9)/CRV:7.3,11.2,14.1,15.1/rA:27ClClClO1O1NNN2CCC3CCCCHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s6;s4s6s7;s7;s1s9;s2s10;s3s12;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.274974 0.000000 4.842345 7.605729 0.000000 4.523358 3.000467 4.884756 0.000000 4.347832 5.253806 4.784731 4.413114 0.000000 3.302437 3.051575 5.895326 2.283473 4.171912 0.000000 3.468701 3.970225 4.044425 2.303548 2.187038 2.494754 0.000000 3.783481 4.223374 4.905432 3.447416 1.192607 3.001421 1.348731 0.000000 2.723044 4.077745 6.380057 3.667441 4.065123 1.478518 3.048351 3.025262 0.000000 4.493149 2.697273 7.031297 2.717883 5.549164 1.489070 3.808987 4.359209 2.526742 0.000000 3.612931 3.028337 4.846712 1.216810 3.530350 1.400111 1.469443 2.451426 2.578417 2.445483 0.000000 4.002167 5.063012 2.682288 2.771451 2.755420 3.732994 1.499925 2.510024 4.375902 4.931546 2.508471 0.000000 1.788458 5.421440 6.285253 4.417823 4.889826 2.478323 3.843648 4.016476 1.530133 3.339646 3.452210 4.854631 0.000000 5.703233 1.783273 8.074867 3.467106 5.867658 2.494335 4.449958 4.707518 3.285442 1.529583 3.244885 5.698393 4.449648 0.000000 3.269026 6.210645 1.789826 3.645143 3.506256 4.211628 2.475842 3.366111 4.596945 5.459511 3.294993 1.526308 4.579869 6.506940 0.000000 3.688176 4.053505 7.484755 4.380902 4.806157 2.128401 3.977897 3.777975 1.116815 2.605486 3.387770 5.383614 2.173703 2.967376 5.702200 0.000000 2.811009 4.351575 6.146750 3.992460 3.148570 2.159647 2.708269 2.247534 1.115728 3.417295 2.787326 4.071283 2.184580 3.932754 4.371243 1.766796 0.000000 4.474584 3.697566 7.611411 3.669736 6.267276 2.135066 4.606438 5.094175 2.652293 1.111750 3.323923 5.716887 3.063173 2.184790 6.014260 2.528648 3.715847 0.000000 4.909358 2.909625 6.779523 2.303230 5.996426 2.131586 4.014964 4.840838 3.423127 1.123338 2.546898 4.859894 4.032923 2.182486 5.387261 3.682932 4.268372 1.794908 0.000000 4.783945 5.573355 2.859856 3.661528 2.432560 4.599813 2.141130 2.648771 5.117129 5.828274 3.385240 1.116909 5.695454 6.416872 2.188974 6.072412 4.610238 6.661748 5.816651 0.000000 4.724688 4.865817 2.895200 2.333461 3.704276 3.954102 2.148749 3.326510 4.904867 4.888430 2.596561 1.118466 5.421812 5.634699 2.193398 5.859967 4.788858 5.746324 4.577418 1.792433 0.000000 2.366662 6.195733 7.132911 5.484918 5.438472 3.426849 4.741660 4.676044 2.188395 4.170353 4.470905 5.786092 1.107474 5.106175 5.449378 2.421465 2.620426 3.734914 4.971363 6.540241 6.439536 0.000000 2.366611 5.533081 6.558049 4.401981 5.753379 2.645201 4.377198 4.802587 2.205699 3.080461 3.674218 5.273740 1.107080 4.379760 4.948097 2.676555 3.114823 2.559620 3.600923 6.233592 5.652249 1.795980 0.000000 6.604683 2.373158 8.934937 4.181947 6.956382 3.459146 5.468748 5.798426 4.260283 2.188575 4.180765 6.634239 5.273589 1.107254 7.428086 3.846941 4.991188 2.547811 2.514228 7.381221 6.451620 5.888414 5.030060 0.000000 5.744572 2.366479 8.551492 4.241001 5.789777 2.802662 4.722905 4.677773 3.088564 2.206655 3.741575 6.112889 4.347474 1.105651 6.890457 2.455163 3.615801 2.569860 3.126164 6.748663 6.227772 4.798403 4.456105 1.792782 0.000000 2.855135 6.668215 2.377046 4.394352 3.171179 4.459768 2.754800 3.233207 4.484153 5.838468 3.772101 2.200196 4.356300 6.855053 1.107551 5.575983 4.081395 6.299741 5.958199 2.570428 3.130358 5.056242 4.913789 7.842150 7.073744 0.000000 2.809715 6.117496 2.375792 3.387123 4.248338 3.836396 2.788637 3.839655 4.294152 4.941786 3.117729 2.200198 4.048993 6.167760 1.107533 5.396981 4.333197 5.367736 4.788538 3.125891 2.553553 4.981717 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1.755823 0.000000 3.536410 3.799507 7.417021 3.176919 6.258036 2.139202 4.336667 5.022884 2.924719 1.111944 3.001646 5.370965 2.938377 2.149446 5.848817 3.355964 3.890564 0.000000 4.712117 3.034105 7.236007 2.248962 5.771621 2.088704 3.856395 4.547238 3.426813 1.101151 2.433601 4.863757 4.126049 2.173242 5.773745 3.730073 4.191391 1.771661 0.000000 5.573218 6.704318 2.966785 3.631039 2.354347 4.517235 2.105831 2.627695 5.016844 5.742761 3.330441 1.103604 6.013947 6.861682 2.176458 5.737141 4.357579 6.290314 5.610828 0.000000 4.912970 6.412829 2.968991 2.336267 3.694390 3.917072 2.097459 3.350945 4.790648 4.853912 2.561232 1.100033 5.580707 6.201145 2.191246 5.658231 4.473790 5.216153 4.558877 1.803589 0.000000 2.431417 5.387125 7.411261 5.516201 5.508058 3.461503 4.726855 4.655662 2.176230 4.118215 4.469773 5.833498 1.100570 4.369167 5.616397 2.483514 2.485739 3.981558 5.156850 6.587578 6.379157 0.000000 2.423073 4.678300 7.675303 4.747007 6.166843 2.823633 4.780476 5.072387 2.225049 2.854748 3.988397 5.912552 1.100255 3.176830 5.931343 2.593255 3.112938 2.408464 3.902052 6.806663 6.159916 1.803778 0.000000 5.715176 2.430363 9.443618 4.672140 7.290366 3.463719 5.767848 6.025901 4.066628 2.162565 4.488713 7.021503 4.463953 1.100259 7.807317 3.772337 5.083850 2.481393 2.472751 7.721773 6.904661 5.238237 3.835128 0.000000 4.748359 2.421788 8.980548 4.848929 6.429420 2.873297 5.216159 5.207924 2.800648 2.221078 4.206239 6.606520 3.122979 1.100752 7.189445 2.268661 3.824896 2.558157 3.120628 7.293202 6.763276 3.679520 2.633831 1.798299 0.000000 4.216023 7.538686 2.427581 4.638431 2.926323 4.735747 2.799634 3.208839 4.640948 6.106953 3.977782 2.204410 5.096033 7.248560 1.099144 5.538626 3.809951 6.338938 6.361591 2.516154 3.116470 5.402273 6.047728 8.194381 7.357319 0.000000 3.243063 7.273544 2.431497 3.709502 4.082763 4.148389 2.785718 3.818270 4.368963 5.263033 3.348949 2.204910 4.539545 6.611100 1.099238 5.434853 3.916408 5.252019 5.446564 3.107928 2.549081 5.107876 5.274154 7.415006 6.812055 1.814193 0.000000 0.5735446 0.2221682 0.1913196 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 38574 LenC2= 6979 LenP2D= 21966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.64D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1967.46422609290 -1967.51082707664 -0.046600983736 -1967.57255869072 -0.061731614085 -1967.10438937643 0.468169314295 -1967.70324967230 -0.598860295876 -1967.73464227927 -0.031392606968 -1967.74156770516 -0.006925425887 -1967.74249102619 -0.000923321034 -1967.74256556966 -0.000074543466 -1967.74257034574 -0.000004776081 -1967.74259868799 -0.000028342253 -1967.74259854447 0.000000143526 -1967.74259854058 0.000000003891 -1967.74259913655 -0.000000595971 -1967.74259920367 -0.000000067118 -1967.74259921252 -0.000000008856 -1967.74259921272 -0.000000000197 -1967.74259921282 -0.000000000103 -1967.74259921 18 1.962081247469e+03 -7.542477998223e+03 2.168054202940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49287210e+00 -1.35812992e+00 4.44470243e-01 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033354956 -0.010715038 -0.000309552 -0.009642109 0.038428508 -0.005687069 -0.033008911 -0.003236400 -0.016083298 -0.008508580 0.009390538 -0.061168550 -0.103817264 0.035766366 0.054446039 -0.001713387 0.009124795 0.009368209 -0.009783288 -0.017203761 -0.041491700 0.117218752 -0.023626872 -0.017738497 0.002158646 0.005337775 0.006716116 -0.005908043 -0.010266075 -0.011386988 0.005775395 -0.015371445 0.049475134 -0.000721148 0.014271279 -0.003989601 0.034542844 -0.002952297 0.006562130 0.022989102 -0.022039599 0.006089731 0.023051717 -0.006640265 0.014575916 -0.003488361 -0.001964387 -0.004803193 0.003025577 -0.002557945 -0.008706409 -0.001720661 0.003184926 0.001935449 0.002000141 0.001675705 0.012507267 0.006012330 -0.006589100 0.001553296 0.002605859 -0.003963597 0.010942371 -0.001113852 0.002425340 -0.001989390 -0.000276526 0.003438373 0.002145509 -0.003031393 -0.001893266 0.001183394 -0.001518469 -0.001568036 -0.001259087 0.000672195 0.002784947 -0.004458242 -0.002445609 0.004759529 0.001571014 0.117218752 0.024094610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1967.77925878951 -1967.77929140232 -0.000032612814 -1967.77928888824 0.000002514083 -1967.77929182850 -0.000002940267 -1967.77929189299 -0.000000064488 -1967.77929197051 -0.000000077522 -1967.77929197471 -0.000000004200 -1967.77929197521 -0.000000000493 -1967.77929197532 -0.000000000112 -1967.77929197528 0.000000000040 -1967.77929198 10 1.961283536434e+03 -7.427105028468e+03 2.110614977909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714038 -100.705866 -100.692996 -18.815292 -18.769166 -14.143058 -14.095847 -14.072478 -10.062032 -9.988684 -9.985192 -9.976299 -9.971875 -9.966177 -9.959361 -9.192582 -9.184427 -9.171606 -7.018343 -7.010399 -7.004860 -7.004436 -6.997529 -6.996389 -6.996339 -6.983735 -6.983401 -1.077773 -0.998257 -0.901457 -0.889322 -0.799312 -0.790722 -0.780375 -0.716446 -0.712207 -0.700140 -0.647875 -0.614162 -0.605200 -0.570233 -0.531039 -0.502231 -0.485481 -0.477029 -0.455678 -0.445108 -0.440391 -0.434435 -0.426048 -0.412758 -0.402256 -0.394324 -0.385853 -0.381505 -0.372964 -0.366182 -0.358559 -0.352958 -0.348408 -0.344516 -0.283296 -0.278901 -0.272469 -0.272114 -0.270058 -0.260653 -0.256214 -0.250300 -0.239895 -0.217251 -0.132958 -0.058282 -0.051328 -0.045270 -0.027238 0.045154 0.058736 0.062991 0.080171 0.082966 0.084313 0.089320 0.102914 0.107784 0.120003 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0.02597 -0.24150 0.27013 0.06797 0.55138 0.04468 -0.53495 -0.44065 0.50558 0.47161 -0.34428 0.53640 0.27311 0.15797 0.03274 -0.83150 -0.25411 -0.02019 1.67576 -0.21183 -0.90588 1.55461 -1.32089 0.25838 -0.15495 0.01974 -0.15747 0.15620 -0.52563 0.13942 0.15520 0.01205 0.02752 -0.00825 -0.04997 -0.21503 0.06305 -0.02147 -0.11179 -0.12928 -0.04144 0.01143 0.01233 -0.04889 -0.04237 0.05926 -0.11347 0.00754 -0.02074 0.10788 -0.01733 0.01693 -0.04539 0.00620 0.01178 -0.00732 0.00171 0.00331 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97403 1.01228 1.08324 0.92723 1.79105 1.79662 1.79957 0.22854 0.22815 0.22795 0.77089 0.84102 0.87880 0.74025 0.87209 0.90662 0.74384 1.22403 0.97406 1.01233 1.08407 0.92666 1.80280 1.78293 1.80148 0.22761 0.22924 0.22784 0.92054 0.66737 0.90256 0.97732 0.57613 0.95034 0.74383 1.22404 0.97400 1.01230 1.08373 0.92626 1.78560 1.80272 1.79901 0.22904 0.22772 0.22797 0.70103 0.91836 0.87193 0.63973 0.98240 0.89412 1.13253 0.85917 0.97408 0.86371 1.27006 1.08134 1.02589 0.44371 0.39431 0.22085 1.13273 0.85888 0.99191 0.92904 1.08132 1.04605 1.16821 0.26440 0.36572 0.38662 1.15917 0.83114 0.81931 0.68986 0.95505 1.15755 0.96917 0.08280 0.38348 0.07009 1.15947 0.83068 0.84750 0.73481 0.96291 1.07470 0.96069 0.16384 0.34826 0.11798 1.16054 0.82951 0.96512 0.86843 1.07010 0.77613 0.82582 0.11070 0.20345 0.12678 1.17428 0.81426 0.73294 0.62748 0.99188 0.86541 0.79453 0.24524 0.03946 0.07299 1.17429 0.81427 0.73316 0.60919 0.79515 0.95565 0.89771 0.01416 0.20951 0.11527 1.17447 0.81439 0.79416 0.13363 0.83775 0.79627 0.85992 0.05671 0.14916 0.02845 1.17429 0.81424 0.73560 0.62666 0.77524 0.91929 0.95335 0.05563 0.10520 0.17502 1.17446 0.81411 0.73330 0.77597 0.81008 0.84410 0.93272 0.15234 0.09813 0.23909 1.17443 0.81413 0.72975 0.78387 0.92917 0.71454 0.95092 0.16865 0.09550 0.24344 1.17446 0.81414 0.73605 0.76191 0.73729 0.92527 0.92419 0.10638 0.16475 0.22245 0.50827 0.23463 0.50916 0.21331 0.50848 0.25244 0.50368 0.20179 0.50371 0.23011 0.50280 0.21046 0.50802 0.21015 0.51197 0.22387 0.50837 0.20789 0.51266 0.22847 0.50911 0.20931 0.50880 0.21399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl O O N N N C C C C C C C H H H H H H H H H H H H -0.046216 -0.031134 -0.043784 -0.265646 -0.224890 -0.117625 -0.200842 0.063416 -0.358482 -0.318358 0.355089 -0.334516 -0.574301 -0.604403 -0.566880 0.257105 0.277532 0.239078 0.294537 0.266176 0.286739 0.281831 0.264166 0.283745 0.258871 0.281580 0.277212 0.00000 2.14623959e+00 -1.16536858e+00 5.75695791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4552 -2.9621 1.4633 6.3776 -110.0636 -120.0498 -114.1593 -10.5964 0.2347 -6.1069 4.6940 -5.2922 0.5983 -10.5964 0.2347 -6.1069 116.0277 53.9100 2.2011 0.0704 -9.7638 -8.6446 25.7826 -2.9558 -11.6972 4.5558 -4927.7611 -1717.6400 -778.6318 -488.9579 -230.3437 -324.6798 39.0108 -123.0440 7.9104 -1115.0954 -892.7718 -412.7854 -36.4049 -22.6959 -98.8440 0 -1967.779292 3.576E-9 7.437E-5 3.4898489,-3.9346442,0.4447953,-7.8781317,0.1744755,-4.5403114 C01 [X(C7H12Cl3N3O2)] 2.1462396 -1.1653686 0.5756958 @ 0.000054070 0.000065114 0.000028992 0.000024274 -0.000100907 0.000000394 0.000023993 0.000010908 0.000009740 -0.000035797 0.000010244 -0.000051240 -0.000297835 0.000168945 0.000204855 -0.000109448 -0.000006273 -0.000132282 0.000021279 0.000045591 0.000012410 0.000276382 -0.000237086 -0.000183402 0.000073679 -0.000022159 0.000049948 0.000046258 0.000028702 0.000036859 0.000107037 0.000027789 0.000036840 0.000047234 0.000027293 0.000031300 -0.000090830 -0.000025027 -0.000048681 -0.000050947 0.000095806 0.000041725 -0.000058357 0.000015908 -0.000018345 0.000000214 0.000013220 0.000006473 -0.000045251 -0.000025861 0.000009609 0.000006809 -0.000033819 0.000000285 -0.000025441 -0.000006823 -0.000008503 -0.000002074 -0.000006468 0.000015021 0.000004731 -0.000000681 -0.000009194 0.000005032 -0.000016461 -0.000010172 -0.000000546 0.000006496 -0.000003740 0.000019610 -0.000020183 -0.000011755 0.000007085 -0.000014537 0.000012790 0.000001348 0.000008251 -0.000000605 -0.000002506 -0.000007982 -0.000019321 264.4527999999999 AuxInfo=1/0/N:13,14,15,9,10,12,11,1,2,3,8,6,7,4,5/E:(1,2)(4,5)(8,9)/CRV:7.3,11.2,14.1,15.1/rA:27ClClClO1O1NNN2CCC3CCCCHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s6;s4s6s7;s7;s1s9;s2s10;s3s12;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000198521 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H12Cl3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.4527999999999 0 1 AuxInfo=1/0/N:13,14,15,9,10,12,11,1,2,3,8,6,7,4,5/E:(1,2)(4,5)(8,9)/CRV:7.3,11.2,14.1,15.1/rA:27ClClClO1O1NNN2CCC3CCCCHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s6;s4s6s7;s7;s1s9;s2s10;s3s12;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21204.inp" -scrdir="/scratch/" chk=000198521-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 000198521 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000087 0.121740 0.032113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.671938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.4272100299 198 444 198 71 71 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.4527999999999 AuxInfo=1/0/N:13,14,15,9,10,12,11,1,2,3,8,6,7,4,5/E:(1,2)(4,5)(8,9)/CRV:7.3,11.2,14.1,15.1/rA:27ClClClO1O1NNN2CCC3CCCCHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s6;s4s6s7;s7;s1s9;s2s10;s3s12;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.212158 0.000000 5.658424 9.013548 0.000000 4.373687 4.561286 5.115028 0.000000 5.395765 5.839118 4.711729 4.501692 0.000000 3.258844 3.228136 6.161115 2.335393 4.150016 0.000000 3.966649 4.929385 4.136758 2.338355 2.257349 2.438238 0.000000 4.587650 4.699859 4.998709 3.519942 1.274373 2.897256 1.418648 0.000000 2.824393 3.684172 6.513699 3.690088 4.049231 1.474286 2.966191 2.922461 0.000000 3.970377 2.823591 7.290214 2.736023 5.559887 1.482322 3.764943 4.293301 2.534027 0.000000 3.658723 4.069895 5.047558 1.263686 3.582336 1.387319 1.455471 2.466202 2.548314 2.424500 0.000000 4.594997 6.306743 2.780883 2.836856 2.708027 3.751840 1.485361 2.530795 4.323215 4.947380 2.535277 0.000000 1.890231 4.781972 6.904053 4.511861 5.232266 2.521547 4.048470 4.228037 1.533271 3.115909 3.553626 5.173746 0.000000 4.968054 1.883094 8.653983 4.115348 6.266509 2.532674 4.854082 5.006237 3.021058 1.528224 3.684631 6.186842 3.606941 0.000000 4.086749 7.329934 1.884784 3.865946 3.328832 4.417780 2.479252 3.346017 4.645172 5.662859 3.455175 1.537150 5.106014 6.945507 0.000000 3.801756 3.067382 7.495692 4.411677 4.454545 2.117524 3.729951 3.356386 1.108551 2.806880 3.309166 5.173451 2.157180 2.698331 5.621635 0.000000 2.999658 4.350462 5.890254 3.922560 3.132346 2.110847 2.502448 2.176455 1.096094 3.450942 2.671753 3.788552 2.164877 4.013231 4.007940 1.755823 0.000000 3.536410 3.799507 7.417021 3.176919 6.258036 2.139201 4.336667 5.022884 2.924719 1.111944 3.001645 5.370965 2.938376 2.149446 5.848817 3.355964 3.890564 0.000000 4.712116 3.034106 7.236007 2.248962 5.771621 2.088704 3.856394 4.547238 3.426813 1.101150 2.433601 4.863757 4.126049 2.173243 5.773745 3.730074 4.191392 1.771661 0.000000 5.573219 6.704318 2.966785 3.631039 2.354348 4.517236 2.105831 2.627695 5.016844 5.742761 3.330442 1.103604 6.013948 6.861682 2.176459 5.737141 4.357579 6.290314 5.610828 0.000000 4.912971 6.412829 2.968991 2.336267 3.694390 3.917073 2.097459 3.350945 4.790647 4.853911 2.561232 1.100032 5.580707 6.201145 2.191246 5.658231 4.473790 5.216153 4.558877 1.803589 0.000000 2.431417 5.387125 7.411261 5.516201 5.508057 3.461503 4.726854 4.655662 2.176229 4.118215 4.469773 5.833498 1.100570 4.369167 5.616396 2.483514 2.485739 3.981557 5.156849 6.587578 6.379157 0.000000 2.423073 4.678300 7.675303 4.747007 6.166843 2.823633 4.780476 5.072387 2.225049 2.854749 3.988396 5.912553 1.100255 3.176830 5.931343 2.593254 3.112938 2.408464 3.902051 6.806664 6.159916 1.803778 0.000000 5.715176 2.430363 9.443617 4.672141 7.290366 3.463718 5.767848 6.025901 4.066628 2.162565 4.488713 7.021503 4.463953 1.100259 7.807316 3.772337 5.083850 2.481393 2.472751 7.721773 6.904661 5.238236 3.835128 0.000000 4.748359 2.421788 8.980549 4.848930 6.429420 2.873297 5.216160 5.207924 2.800649 2.221079 4.206239 6.606520 3.122979 1.100752 7.189446 2.268661 3.824896 2.558157 3.120629 7.293203 6.763277 3.679520 2.633831 1.798299 0.000000 4.216023 7.538686 2.427581 4.638431 2.926322 4.735747 2.799635 3.208839 4.640947 6.106953 3.977783 2.204410 5.096033 7.248560 1.099145 5.538626 3.809951 6.338938 6.361591 2.516154 3.116470 5.402272 6.047728 8.194381 7.357319 0.000000 3.243064 7.273544 2.431496 3.709502 4.082764 4.148389 2.785719 3.818270 4.368963 5.263034 3.348949 2.204910 4.539546 6.611101 1.099238 5.434853 3.916408 5.252019 5.446565 3.107929 2.549081 5.107876 5.274154 7.415006 6.812056 1.814193 0.000000 C7H12Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.4527999999999 AuxInfo=1/0/N:13,14,15,9,10,12,11,1,2,3,8,6,7,4,5/E:(1,2)(4,5)(8,9)/CRV:7.3,11.2,14.1,15.1/rA:27ClClClO1O1NNN2CCC3CCCCHHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s6;s4s6s7;s7;s1s9;s2s10;s3s12;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5735446 0.2221682 0.1913197 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= 8001 NPrTT= 38574 LenC2= 6979 LenP2D= 21966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.64D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1967.47800113862 -1967.45526966261 0.022731476016 -1967.41730062580 0.037969036809 -1965.42235960547 1.994941020329 -1965.42245431038 -0.000094704913 -1965.42593517876 -0.003480868374 -1964.54653356685 0.879401611908 -1955.53175612589 9.014777440959 -1966.05410110636 -10.522344980474 -1967.56500220931 -1.510901102943 -1967.62175726077 -0.056755051459 -1967.69574625865 -0.073988997879 -1967.76311562254 -0.067369363895 -1967.77782848302 -0.014712860482 -1967.77851778285 -0.000689299828 -1967.77904640726 -0.000528624409 -1967.77908496441 -0.000038557153 -1967.77910055629 -0.000015591883 -1967.77910331925 -0.000002762953 -1967.77910386636 -0.000000547118 -1967.77910387858 -0.000000012211 -1967.77910388001 -0.000000001435 -1967.77910388021 -0.000000000201 -1967.77910388028 -0.000000000064 -1967.77910388033 -0.000000000052 -1967.77910388 25 1.961284344134e+03 -7.427106315718e+03 2.110615657674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022936. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.07D-14 1.19D-09 XBig12= 2.53D+02 6.03D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.07D-14 1.19D-09 XBig12= 2.08D+02 2.95D+00. 81 vectors produced by pass 2 Test12= 1.07D-14 1.19D-09 XBig12= 4.93D-01 6.68D-02. 81 vectors produced by pass 3 Test12= 1.07D-14 1.19D-09 XBig12= 3.89D-04 2.40D-03. 65 vectors produced by pass 4 Test12= 1.07D-14 1.19D-09 XBig12= 8.50D-08 3.54D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.19D-09 XBig12= 5.91D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.19D-09 XBig12= 1.14D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.808 -5.141 115.538 -7.091 -10.326 118.365 249.680 -15.270 196.749 -18.955 -40.617 274.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.100S Fri Nov 3 13:03:18 2017 -100.71396 -100.70583 -100.69302 -18.81530 -18.76918 -14.14307 -14.09586 -14.07249 -10.06204 -9.98866 -9.98518 -9.97630 -9.97187 -9.96619 -9.95937 -9.19252 -9.18439 -9.17162 -7.01828 -7.01037 -7.00479 -7.00437 -6.99755 -6.99635 -6.99630 -6.98375 -6.98342 -1.07778 -0.99827 -0.90147 -0.88933 -0.79929 -0.79071 -0.78038 -0.71644 -0.71221 -0.70014 -0.64788 -0.61415 -0.60521 -0.57024 -0.53104 -0.50224 -0.48548 -0.47704 -0.45567 -0.44511 -0.44039 -0.43444 -0.42604 -0.41275 -0.40225 -0.39433 -0.38586 -0.38150 -0.37297 -0.36618 -0.35856 -0.35296 -0.34841 -0.34452 -0.28323 -0.27887 -0.27246 -0.27210 -0.27004 -0.26066 -0.25622 -0.25031 -0.23990 -0.21726 -0.13296 -0.05826 -0.05134 -0.04526 -0.02724 0.04516 0.05875 0.06299 0.08017 0.08297 0.08431 0.08932 0.10290 0.10778 0.12000 0.12226 0.13002 0.13716 0.14557 0.15307 0.16755 0.17371 0.17816 0.18599 0.19848 0.21494 0.22337 0.22769 0.23075 0.23407 0.25678 0.25770 0.27067 0.28276 0.29439 0.30015 0.32375 0.33776 0.34240 0.35209 0.36218 0.37175 0.38395 0.39801 0.41071 0.41766 0.42506 0.45836 0.45971 0.48592 0.52642 0.55759 0.55900 0.57897 0.59889 0.60437 0.61085 0.62696 0.65511 0.66663 0.67334 0.68524 0.69190 0.69693 0.72021 0.74021 0.74789 0.75003 0.76081 0.78977 0.80490 0.83013 0.84299 0.85046 0.87080 0.87974 0.89334 0.90455 0.91619 0.95523 0.97032 0.98709 1.03165 1.04457 1.05896 1.08421 1.09092 1.10893 1.12408 1.14291 1.14473 1.17249 1.22466 1.26059 1.31233 1.32768 1.40649 1.44054 1.62991 1.66322 5.88181 5.88887 5.89589 5.89972 5.90144 5.90481 5.91179 5.91681 5.92086 8.61833 8.64767 8.66424 22.35043 22.43765 22.46634 22.47860 22.57920 22.58296 22.58778 31.29958 31.43353 31.47203 41.45491 41.52501 217.48790 217.52187 217.53944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl O O N N N C C C C C C C H H H H H H H H H H H H -0.046298 -0.031137 -0.043788 -0.265616 -0.224899 -0.117960 -0.200990 0.063469 -0.358251 -0.317846 0.355396 -0.334580 -0.574374 -0.604563 -0.566742 0.257148 0.277455 0.238952 0.294467 0.266167 0.286765 0.281815 0.264119 0.283721 0.258855 0.281567 0.277148 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 Cl Cl Cl O O N N N C C C C C C C -0.046298 -0.031137 -0.043788 -0.265616 -0.224899 -0.117960 -0.200990 0.063469 0.176351 0.215573 0.355396 0.218352 -0.028440 -0.061987 -0.008027 0.00000 -1.91824327e+00 1.59882142e+00 2.38544713e-01 1.62808410e+02 -5.14127309e+00 1.15537659e+02 -7.09098022e+00 -1.03255075e+01 1.18364566e+02 -13.3831 -7.3290 -0.0011 -0.0010 -0.0004 3.2379 17.9913 24.5827 32.4791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7808 24.5214 32.3467 37.8586 45.2362 62.9930 66.7274 87.8995 120.6244 158.9964 187.0838 195.6802 244.8614 272.5146 287.9722 309.4598 351.8201 369.2087 393.4234 427.2228 463.6737 495.5000 540.8933 602.0066 616.8004 651.7206 687.0952 706.6544 751.9388 798.3886 820.0792 879.1128 892.9355 925.4817 937.7884 990.5875 1024.0708 1037.3416 1050.5407 1060.4384 1118.3643 1130.3695 1184.2443 1207.1229 1233.7099 1239.4872 1245.0508 1263.0099 1287.7829 1297.3903 1310.1747 1345.3530 1345.5696 1354.5829 1371.7655 1405.0596 1445.6980 1450.0842 1452.8474 1459.3887 1478.0384 1479.9254 1606.7220 2956.3002 2993.5900 3043.0136 3054.4711 3057.8676 3070.0728 3091.3809 3122.2947 3130.2025 3132.0322 3147.4641 3158.2235 9.7905 8.8213 8.2100 9.8207 7.1752 3.0284 11.6392 8.2226 7.6232 6.5891 3.0263 6.2647 6.1314 3.6048 4.9443 3.1746 2.9361 2.3334 7.1490 5.2508 6.0795 3.6089 4.3421 5.5980 4.9016 3.0349 7.5108 7.6379 1.6975 2.3155 3.4846 1.7893 2.0813 2.4181 2.1578 1.6622 2.4201 1.5277 3.3005 2.6994 1.5378 1.7816 1.5291 1.4565 1.1944 1.9807 2.6806 1.1728 1.2792 1.1905 1.2313 1.3705 1.2683 2.2957 2.5043 2.3232 1.0960 1.0920 1.1038 1.1003 1.0895 1.0833 10.1763 1.0706 1.0725 1.0610 1.0593 1.0578 1.0560 1.0901 1.1030 1.1034 1.1081 1.0951 1.1122 0.0018 0.0031 0.0051 0.0083 0.0087 0.0071 0.0305 0.0374 0.0654 0.0981 0.0624 0.1413 0.2166 0.1577 0.2416 0.1791 0.2141 0.1874 0.6520 0.5647 0.7701 0.5221 0.7485 1.1953 1.0987 0.7595 2.0892 2.2472 0.5655 0.8696 1.3808 0.8148 0.9777 1.2203 1.1181 0.9610 1.4953 0.9686 2.1461 1.7885 1.1332 1.3412 1.2634 1.2505 1.0711 1.7929 2.4483 1.1022 1.2499 1.1807 1.2453 1.4615 1.3530 2.4819 2.7765 2.7022 1.3497 1.3529 1.3727 1.3807 1.4023 1.3980 15.4782 5.5128 5.6630 5.7885 5.8230 5.8276 5.8642 6.1379 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