Gaussian 09 GINC-KIMIK2077 CBGUSER 000236453 EM64L-G09RevD.01 16-Dec-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 174.96899999999994 0 1 AuxInfo=1/0/N:6,9,10,7,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(9,10)/rA:22ClClOOCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s4;s1s7;s2s8;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3201.inp" -scrdir="/scratch/" chk=000236453.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 000236453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 0 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 (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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 10 5 7 5 8 6 11 12 13 14 9 15 16 10 17 18 19 20 21 22 1.7895 1.7895 1.4245 1.4498 1.4323 1.4499 1.5172 1.1102 1.1002 1.0963 1.0969 1.5185 1.1046 1.1088 1.5185 1.1049 1.1089 1.1054 1.1097 1.1054 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 3 4 4 6 5 5 5 12 12 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 4 6 11 6 11 11 12 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 117.1576 115.589 109.6742 114.396 101.3529 104.0666 111.9354 115.5911 111.3336 111.0353 111.2904 108.2547 106.4545 108.2899 103.5246 108.4183 109.088 111.8704 113.6348 109.9781 103.4546 108.509 109.2431 111.9835 113.38 109.9614 109.6276 107.7969 107.1243 111.9032 110.9708 109.2526 109.4 107.8791 107.1355 111.9389 111.0194 109.3021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 5 3 3 3 4 4 4 11 11 11 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 6 11 9 15 16 3 6 11 10 17 18 12 13 14 12 13 14 12 13 14 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 56.457 -60.0037 174.9093 -169.0033 72.0552 -47.7001 59.7007 -177.4934 -51.9755 -171.3434 69.5792 -50.3001 82.5363 -38.1603 -158.8722 -37.1167 -157.8133 81.4748 -160.2782 79.0252 -41.6867 74.1143 -166.3391 -44.0156 -169.3527 -49.8061 72.5174 -44.0761 75.4705 -162.2061 72.0151 -168.4638 -46.0161 -171.332 -51.8109 70.6368 -46.1895 73.3317 -164.2206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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= 4278 NPrTT= 20344 LenC2= 3999 LenP2D= 13143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00508 0.00522 0.01042 0.01175 0.01402 0.01520 0.04621 0.05354 0.05567 0.05598 0.05637 0.05682 0.05725 0.05785 0.05851 0.06023 0.06266 0.06828 0.09882 0.10972 0.11069 0.13552 0.13807 0.14801 0.15928 0.16000 0.16001 0.16016 0.16062 0.16200 0.20758 0.20802 0.21680 0.22185 0.22451 0.22561 0.24052 0.25948 0.26963 0.29395 0.30640 0.31191 0.32315 0.32597 0.32637 0.32714 0.32907 0.32960 0.33096 0.33130 0.33166 0.33293 0.33819 0.34098 0.34154 0.38256 0.39231 0.40756 0.43272 RFO step: Lambda=-1.07884412D-06. 1 2 3 0.00242064 0.00000415 0.00000000 0.00000654 0.00000580 0.00000580 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 3.57464 3.57271 2.77130 2.78000 2.75603 2.78165 2.88742 2.09626 2.08477 2.08481 2.08418 2.86834 2.10300 2.09153 2.86692 2.10607 2.09055 2.07973 2.07838 2.07945 2.07838 2.01390 1.99139 1.95388 1.99314 1.77790 1.85238 1.93200 1.95670 1.93298 1.92059 1.91700 1.90972 1.88269 1.90018 1.87711 1.92287 1.93264 1.88246 1.94840 1.89977 1.88087 1.91136 1.93238 1.89294 1.94915 1.89656 1.95008 1.83705 1.83825 1.94270 1.94978 1.94038 1.94595 1.83907 1.83928 1.94258 1.95142 1.93994 1.02180 -1.08367 3.08643 -2.89793 1.33780 -0.76478 1.06464 -3.03315 -0.90594 -3.03072 1.19661 -0.89436 1.21065 -0.90311 -2.99477 -0.95042 -3.06418 1.12735 -3.06177 1.10765 -0.98401 1.22088 -3.01408 -0.83351 -2.98872 -0.94049 1.24008 -0.90248 1.14575 -2.95686 1.22061 -3.01456 -0.83342 -2.99487 -0.94685 1.23428 -0.90539 1.14263 -2.95942 -0.00028 -0.00023 0.00010 0.00005 -0.00012 0.00004 0.00006 0.00004 0.00005 0.00000 -0.00003 0.00011 0.00000 0.00001 -0.00004 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00014 -0.00005 -0.00002 -0.00009 0.00008 0.00000 0.00003 -0.00001 0.00002 -0.00005 -0.00005 0.00000 0.00003 0.00005 0.00010 -0.00001 -0.00005 -0.00007 0.00000 0.00003 -0.00005 0.00005 -0.00001 -0.00002 0.00000 0.00002 0.00015 0.00000 0.00000 -0.00002 -0.00015 0.00003 0.00008 0.00005 0.00003 -0.00007 -0.00012 0.00005 -0.00009 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00006 -0.00005 -0.00004 0.00001 0.00003 -0.00003 -0.00005 -0.00004 -0.00004 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00002 -0.00001 0.00007 -0.00002 -0.00002 0.00006 -0.00002 -0.00004 0.00003 -0.00005 -0.00001 0.00006 -0.00002 0.00000 0.00007 -0.00001 -0.00095 -0.00088 -0.00034 0.00021 -0.00021 0.00018 0.00008 0.00008 0.00012 0.00007 0.00011 0.00039 -0.00003 0.00002 0.00037 -0.00006 0.00000 0.00002 0.00000 0.00000 0.00000 0.00058 0.00056 0.00030 -0.00026 0.00008 -0.00024 0.00000 0.00016 -0.00014 0.00028 0.00038 -0.00020 -0.00022 -0.00011 0.00007 0.00007 0.00005 0.00004 -0.00023 0.00000 -0.00019 0.00010 0.00014 0.00032 -0.00036 0.00000 0.00075 0.00058 0.00101 -0.00051 -0.00092 -0.00078 0.00051 0.00061 0.00105 -0.00044 -0.00091 -0.00071 -0.00019 0.00010 -0.00001 -0.00096 -0.00109 -0.00117 0.00058 0.00028 0.00031 0.00122 0.00089 0.00074 0.00096 0.00111 0.00083 0.00093 0.00108 0.00080 0.00100 0.00115 0.00087 0.00217 0.00305 0.00103 0.00232 0.00320 0.00117 0.00220 0.00308 0.00105 0.00146 0.00227 0.00040 0.00165 0.00246 0.00059 0.00163 0.00244 0.00057 -0.00095 -0.00080 0.00039 -0.00008 -0.00020 0.00000 0.00017 0.00007 0.00008 -0.00003 -0.00016 0.00017 0.00001 0.00001 -0.00015 0.00009 -0.00013 0.00009 0.00001 0.00006 0.00002 -0.00060 -0.00039 -0.00044 -0.00045 0.00067 0.00004 0.00045 -0.00023 0.00018 -0.00040 -0.00041 -0.00006 0.00034 0.00038 0.00016 0.00008 -0.00029 -0.00036 0.00027 0.00014 -0.00011 0.00037 -0.00043 -0.00025 0.00017 0.00026 0.00035 0.00059 -0.00042 0.00023 -0.00072 0.00002 0.00030 0.00055 -0.00026 -0.00008 -0.00051 0.00006 -0.00261 -0.00199 -0.00191 -0.00050 -0.00020 -0.00025 -0.00112 -0.00194 -0.00194 -0.00059 -0.00043 -0.00072 -0.00308 -0.00286 -0.00282 -0.00225 -0.00203 -0.00199 -0.00269 -0.00246 -0.00243 -0.00020 0.00091 0.00058 -0.00021 0.00090 0.00056 -0.00010 0.00100 0.00067 -0.00051 0.00032 -0.00004 -0.00026 0.00056 0.00020 0.00000 0.00083 0.00047 -0.00190 -0.00168 0.00004 0.00013 -0.00041 0.00018 0.00025 0.00015 0.00019 0.00003 -0.00004 0.00056 -0.00002 0.00003 0.00022 0.00003 -0.00012 0.00010 0.00001 0.00006 0.00002 -0.00002 0.00017 -0.00015 -0.00071 0.00075 -0.00021 0.00044 -0.00007 0.00003 -0.00012 -0.00004 -0.00026 0.00012 0.00028 0.00023 0.00015 -0.00024 -0.00033 0.00004 0.00014 -0.00030 0.00048 -0.00029 0.00007 -0.00019 0.00026 0.00109 0.00116 0.00059 -0.00026 -0.00163 -0.00073 0.00081 0.00115 0.00079 -0.00050 -0.00141 -0.00061 -0.00280 -0.00189 -0.00192 -0.00147 -0.00129 -0.00142 -0.00053 -0.00166 -0.00163 0.00063 0.00046 0.00002 -0.00213 -0.00175 -0.00199 -0.00133 -0.00095 -0.00119 -0.00169 -0.00131 -0.00156 0.00198 0.00397 0.00159 0.00211 0.00410 0.00172 0.00210 0.00409 0.00171 0.00095 0.00259 0.00035 0.00139 0.00303 0.00078 0.00164 0.00328 0.00103 3.57275 3.57103 2.77134 2.78013 2.75562 2.78183 2.88767 2.09641 2.08496 2.08485 2.08414 2.86890 2.10298 2.09156 2.86713 2.10610 2.09042 2.07983 2.07839 2.07952 2.07840 2.01388 1.99156 1.95373 1.99243 1.77865 1.85217 1.93244 1.95663 1.93301 1.92048 1.91697 1.90946 1.88281 1.90046 1.87735 1.92302 1.93240 1.88213 1.94843 1.89991 1.88057 1.91184 1.93209 1.89301 1.94896 1.89682 1.95117 1.83821 1.83884 1.94244 1.94815 1.93965 1.94675 1.84022 1.84007 1.94208 1.95001 1.93932 1.01899 -1.08557 3.08451 -2.89940 1.33650 -0.76620 1.06411 -3.03481 -0.90757 -3.03009 1.19707 -0.89434 1.20852 -0.90486 -2.99676 -0.95175 -3.06512 1.12616 -3.06347 1.10634 -0.98556 1.22286 -3.01010 -0.83191 -2.98661 -0.93638 1.24181 -0.90038 1.14985 -2.95515 1.22156 -3.01196 -0.83307 -2.99348 -0.94382 1.23507 -0.90375 1.14591 -2.95839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000063 0.008632 0.002421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.937024e-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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 10 5 7 5 8 6 11 12 13 14 9 15 16 10 17 18 19 20 21 22 1.8916 1.8906 1.4665 1.4711 1.4584 1.472 1.528 1.1093 1.1032 1.1032 1.1029 1.5179 1.1129 1.1068 1.5171 1.1145 1.1063 1.1005 1.0998 1.1004 1.0998 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 5 5 3 3 3 4 4 6 5 5 5 12 12 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 4 6 11 6 11 11 12 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 115.3877 114.0981 111.9489 114.1987 101.8661 106.1337 110.6954 112.1108 110.7515 110.0418 109.8363 109.419 107.8702 108.8724 107.5506 110.1722 110.7324 107.8568 111.6349 108.8486 107.7657 109.5129 110.7175 108.4577 111.6783 108.6646 111.7311 105.2553 105.3242 111.3087 111.7144 111.1753 111.4945 105.3707 105.3829 111.3016 111.8081 111.1503 -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 = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 7 7 7 5 5 5 8 8 8 5 5 5 3 3 3 4 4 4 11 11 11 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 6 11 9 15 16 3 6 11 10 17 18 12 13 14 12 13 14 12 13 14 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 58.5446 -62.0898 176.8396 -166.0392 76.65 -43.8187 60.9996 -173.7867 -51.9068 -173.6475 68.5607 -51.2431 69.3651 -51.7445 -171.5876 -54.4549 -175.5645 64.5924 -175.4268 63.4636 -56.3795 69.9511 -172.6938 -47.7564 -171.2411 -53.886 71.0514 -51.7083 65.6468 -169.4158 69.9357 -172.7215 -47.7516 -171.5935 -54.2507 70.7192 -51.8748 65.468 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:6,9,10,7,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(9,10)/rA:22ClClOOCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s4;s1s7;s2s8;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.116847 0.000000 3.093991 4.325745 0.000000 4.307226 3.061257 2.335529 0.000000 4.261629 4.258195 1.424507 1.432342 0.000000 5.407452 4.984345 2.473146 2.325904 1.517189 0.000000 2.708148 3.853072 1.449846 2.856153 2.452888 3.025072 0.000000 3.829863 2.704297 2.860365 1.449921 2.438823 3.689626 3.407641 0.000000 1.789545 4.579441 2.331902 4.112291 3.672613 4.426431 1.518536 4.254520 0.000000 4.554392 1.789476 4.127733 2.330807 3.672546 4.620403 4.274441 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0.10376 0.12100 -0.04525 0.00505 -0.15490 -0.00474 0.28172 0.10285 0.05832 -0.83363 0.13883 -0.44549 0.18365 -0.65897 0.65914 0.27533 0.04697 0.20290 0.08782 1.66477 0.66668 -0.33981 0.51190 0.00947 -0.33451 -0.06747 0.15782 0.14070 -0.50927 0.14002 0.02152 0.88812 0.54661 0.21910 -0.12379 0.23981 -0.05510 -0.36464 0.59460 -0.38932 -0.44915 -0.14574 -0.57041 -0.08795 -0.02915 0.04968 0.31010 0.46289 0.34754 0.15552 -0.05341 0.66878 0.27787 -0.22867 -0.78531 -0.75612 -0.79050 0.01572 -0.27966 0.87710 -1.09288 -0.03465 0.42624 0.19278 2.13120 -1.00241 -0.31912 -0.01761 -0.01659 -0.33682 -0.07001 0.37922 -0.08866 0.07149 -0.14765 0.01039 -0.09959 0.11988 -0.15114 0.02315 0.02298 -0.04149 0.05792 0.01204 0.02959 -0.07526 0.08381 -0.08527 -0.09156 0.04111 0.05930 -0.00580 -0.00010 0.00383 0.00679 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74381 1.22407 0.97359 1.01226 1.08161 0.91816 1.79657 1.79381 1.79830 0.22781 0.22808 0.22788 0.84476 0.80973 0.86492 0.83132 0.76889 0.86850 0.74381 1.22407 0.97359 1.01227 1.08162 0.91838 1.79659 1.79728 1.79481 0.22781 0.22787 0.22809 0.84494 0.85301 0.82126 0.83178 0.84172 0.79454 1.13231 0.85943 0.94069 0.88669 1.14661 1.15732 1.14476 0.30686 0.32142 0.35403 1.13235 0.85938 0.94222 0.90240 1.15971 1.11466 1.16342 0.32178 0.28557 0.38301 1.17455 0.81406 0.77303 0.44739 0.72044 0.81706 0.95637 0.04493 0.03778 0.15760 1.17418 0.81430 0.72793 0.68398 0.93252 0.91030 0.89897 0.22344 0.19437 0.17735 1.17437 0.81420 0.74574 0.59418 0.91764 0.85894 0.82788 0.14532 0.08385 0.06830 1.17438 0.81416 0.74650 0.59118 0.91981 0.82877 0.85377 0.13359 0.07506 0.07845 1.17435 0.81411 0.73090 0.77968 0.88228 0.85034 0.90464 0.13632 0.14256 0.20443 1.17435 0.81411 0.73122 0.77517 0.88297 0.89701 0.85784 0.13904 0.18897 0.15789 0.51816 0.27192 0.50823 0.24533 0.51015 0.26878 0.51104 0.25138 0.51679 0.27417 0.50438 0.23055 0.51581 0.27916 0.50450 0.23331 0.50833 0.23867 0.50381 0.22302 0.50843 0.23944 0.50415 0.22354 0.0551 -2.2817 0.0672 2.2834 -64.7479 -77.7792 -77.3520 0.9233 7.9455 -0.2708 8.5451 -4.4861 -4.0590 0.9233 7.9455 -0.2708 19.5250 -90.7957 -56.9567 10.3967 -16.5738 -15.7787 12.8512 -28.0783 -19.2735 6.8154 -1187.7918 -1259.5844 -479.0910 4.4005 167.4600 7.2034 -60.8421 175.9506 -61.7325 -441.4958 -302.0898 -292.6292 -15.2131 81.3909 0.8152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:6,9,10,7,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(9,10)/rA:22ClClOOCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s4;s1s7;s2s8;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.285960 0.000000 3.232741 4.612665 0.000000 4.451593 3.230745 2.424156 0.000000 4.406881 4.472793 1.466508 1.458427 0.000000 5.567204 5.295438 2.514414 2.387491 1.527955 0.000000 2.829889 4.220919 1.471112 2.949909 2.482891 3.064701 0.000000 4.000444 2.824515 2.946696 1.471985 2.459027 3.748548 3.547312 0.000000 1.891620 4.836819 2.411381 4.208021 3.756646 4.503483 1.517862 4.398951 0.000000 4.690307 1.890598 4.266348 2.414776 3.753102 4.789276 4.503036 1.517107 5.301948 0.000000 4.846411 5.170369 2.012511 2.121562 1.109295 2.200259 3.351603 2.677976 4.404372 4.105742 0.000000 5.541759 4.949209 2.869003 2.597706 2.178586 1.103213 2.861519 4.028670 4.356905 4.822782 3.113337 0.000000 5.882968 6.248487 2.726272 3.357743 2.169602 1.103237 3.333933 4.601292 4.606543 5.770574 2.564692 1.800977 0.000000 6.468041 5.654786 3.446440 2.667638 2.166730 1.102903 4.096053 4.012129 5.549335 4.919613 2.516552 1.783315 1.794625 0.000000 3.799979 4.992522 2.128788 3.544713 2.894095 2.906169 1.112860 4.432683 2.139694 5.354659 3.810168 2.507875 2.956243 3.983341 0.000000 2.967006 3.207168 2.131182 2.536740 2.656346 3.245726 1.106790 3.103387 2.183496 3.741874 3.642698 2.833282 3.820440 4.128924 1.805350 0.000000 4.716693 3.802472 3.449043 2.122437 2.793885 4.096409 4.365233 1.114484 5.178487 2.148096 2.557724 4.613825 4.867081 4.172152 5.215899 4.094254 0.000000 2.955971 2.962239 2.566587 2.131363 2.676585 4.107704 3.079755 1.106269 3.598229 2.182974 2.910740 4.357343 4.799548 4.610542 4.112908 2.783870 1.804174 0.000000 2.425893 5.108075 3.383454 4.951919 4.625114 5.173918 2.174667 5.207646 1.100544 5.911096 5.383821 4.819719 5.276682 6.231225 2.448732 2.578635 6.085377 4.446049 0.000000 2.426417 5.820134 2.587211 4.788782 4.041768 4.762053 2.179176 4.981546 1.099829 6.067976 4.489206 4.794337 4.629886 5.823438 2.568659 3.100216 5.592909 4.153065 1.815290 0.000000 4.936107 2.426545 4.995260 3.386025 4.609011 5.770936 5.294733 2.173803 5.881979 1.100399 4.795329 5.876748 6.707594 5.892432 6.234655 4.590044 2.460449 2.576954 6.505727 6.606158 0.000000 5.687987 2.426345 4.831601 2.592826 4.019194 4.786657 5.096144 2.179673 6.090878 1.099829 4.369882 4.791914 5.842066 4.689612 5.801830 4.298227 2.576652 3.100549 6.672675 6.858968 1.814899 0.000000 0.8374113 0.7295050 0.4599198 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= 139 139 139 139 139 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 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= 4278 NPrTT= 20344 LenC2= 3979 LenP2D= 12945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.34D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1305.55319017451 -1305.59554818619 -0.042358011677 -1305.70058971824 -0.105041532051 -1305.70497805686 -0.004388338618 -1305.71138309480 -0.006405037944 -1305.71148119348 -0.000098098681 -1305.71150038288 -0.000019189400 -1305.71150160199 -0.000001219109 -1305.71174684577 -0.000245243778 -1305.71174712828 -0.000000282509 -1305.71174711221 0.000000016075 -1305.71174713938 -0.000000027179 -1305.71174714024 -0.000000000851 -1305.71174714027 -0.000000000038 -1305.71174714030 -0.000000000025 -1305.71174714 15 1.301863246995e+03 -4.627890573764e+03 1.250923788834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16942270e-02 -8.97700885e-01 2.64302001e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015876704 0.027653275 0.019989604 -0.015741178 0.022697979 -0.025727197 -0.013517188 -0.000974560 0.020261051 0.011306228 -0.007435258 -0.011122559 0.003667899 -0.003271696 -0.002271882 -0.002411798 -0.010215785 -0.004080400 -0.001444189 -0.003127738 -0.001927456 0.001763322 -0.000457924 0.001089354 -0.023059353 -0.016410948 -0.018628741 0.023038067 -0.011347200 0.022471144 0.001840438 -0.004916112 -0.002839906 0.000027685 0.004084241 -0.000311190 -0.004202732 -0.003010789 0.002426261 0.003035788 -0.002942462 0.001671323 -0.004762633 0.002557466 -0.004503312 -0.005571589 0.002685890 -0.002409540 0.004507168 0.002172303 0.004450176 0.005565074 0.002571140 0.001870762 0.002217853 -0.001032968 0.000609207 0.003584175 0.000497056 -0.005588301 -0.001996179 -0.001326278 -0.000526561 -0.003723565 0.001550367 0.005098164 0.027653275 0.010011461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1305.72614811806 -1305.72630977530 -0.000161657243 -1305.72630866173 0.000001113578 -1305.72631097893 -0.000002317203 -1305.72652372928 -0.000212750355 -1305.72652394275 -0.000000213469 -1305.72652391600 0.000000026752 -1305.72652401338 -0.000000097375 -1305.72652401834 -0.000000004965 -1305.72652401847 -0.000000000132 -1305.72652401851 -0.000000000039 -1305.72652401849 0.000000000024 -1305.72652402 12 1.301287157738e+03 -4.578199902241e+03 1.226488682016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.680803 -100.679856 -18.774769 -18.771890 -10.002752 -9.957259 -9.957063 -9.955777 -9.955771 -9.895756 -9.159440 -9.158484 -6.985251 -6.984359 -6.971719 -6.971233 -6.970696 -6.970277 -0.972006 -0.917134 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5.946159 8.659782 8.665997 22.426267 22.478205 22.508125 22.580696 22.601984 22.618094 41.509784 41.539469 217.531572 217.538118 137.017160 137.017168 29.117343 29.117423 15.962017 15.957539 15.957582 15.958718 15.958532 15.955427 21.398345 21.398347 20.479698 20.479620 20.497236 20.497975 20.497370 20.497983 2.361560 2.632701 2.221522 2.410678 1.993206 2.174177 1.864305 1.717187 1.720746 1.585401 1.473239 1.207340 1.190025 1.202012 1.295817 1.283955 1.316752 1.570529 1.239749 1.511497 1.445462 1.813205 1.618239 1.945389 2.210884 2.290914 2.279931 2.316258 2.369237 2.264797 2.351382 2.407967 2.403770 2.079307 2.057485 1.277458 1.286002 1.291067 1.402185 1.461106 1.238088 1.222921 1.630243 1.262148 1.344707 1.340284 1.368356 1.397955 1.430602 1.403138 1.517755 1.613129 1.251577 1.325143 1.389083 1.475835 1.612192 1.573373 1.598101 1.327948 1.755693 2.025975 2.062449 2.054184 2.494347 2.270384 1.912632 2.108467 2.231646 1.928273 3.096814 3.201380 2.637656 3.185890 2.846313 3.202222 3.207432 2.956855 2.924060 2.829131 2.857629 2.863044 2.896302 2.976787 3.172839 3.174156 3.021888 2.987983 3.148244 3.146717 2.675121 2.606729 2.666482 2.659203 2.778891 2.720936 2.811834 2.968193 2.713293 2.755563 2.879865 2.856881 5.255806 5.133505 16.525137 16.521758 16.560673 16.564142 16.523423 16.515413 34.755650 34.758179 57.398797 57.406166 57.409423 57.380881 57.383350 57.383417 105.845249 105.849948 561.699528 561.707688 1.301287157738D+03 PT795S 2017-12-16T04:36:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O C C C C C C H H H H H H H H H H H H -0.014081 -0.013447 -0.250120 -0.264504 0.056802 -0.737353 -0.230414 -0.215666 -0.619611 -0.618563 0.209924 0.246441 0.221067 0.237578 0.209040 0.265076 0.205026 0.262195 0.253002 0.273167 0.252133 0.272308 0.00000 -9.95726 -9.95706 -9.95578 -9.95577 -9.89576 -9.15944 -9.15848 -6.98525 -6.98436 -6.97172 -6.97123 -6.97070 -6.97028 -0.97201 -0.91713 -0.76928 -0.76345 -0.70378 -0.67096 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68080 -100.67986 -18.77477 -18.77189 -10.00275 -9.95726 -9.95706 -9.95578 -9.95577 -9.89576 -9.15944 -9.15848 -6.98525 -6.98436 -6.97172 -6.97123 -6.97070 -6.97028 -0.97201 -0.91713 -0.76928 -0.76345 -0.70378 -0.67096 -0.65447 -0.57795 -0.55897 -0.52843 -0.47584 -0.45898 -0.43134 -0.42054 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-0.12633 -0.18953 -0.20164 0.89076 -0.02565 -0.23424 0.27691 0.42530 1.33948 -0.60886 1.21023 -0.12410 0.02088 0.28172 0.05245 -0.25810 -0.21597 -0.57135 -0.03375 -0.15072 0.95726 0.25310 0.28611 -0.28078 0.29050 -0.12497 0.26330 0.61991 0.01046 -0.56223 -0.22925 -0.39578 -0.07894 0.03366 0.07469 0.36210 0.45692 0.29388 -0.11312 -0.53426 0.38150 0.02873 -0.20793 -0.89839 -0.15054 -0.87911 -0.03891 -0.16692 0.97522 -0.42245 -0.46916 0.28327 -0.92921 -0.01774 -0.65433 2.31153 0.05702 0.00166 -0.55250 -0.32857 0.03887 -0.31702 -0.07608 -0.17004 0.02569 -0.06556 0.12127 -0.12851 0.03678 0.03067 0.03373 0.07214 0.03183 0.01354 -0.07950 0.07845 0.07909 -0.07923 0.04512 0.05416 0.00920 -0.00675 0.00796 0.00260 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74383 1.22404 0.97389 1.01246 1.08150 0.92728 1.79670 1.79264 1.79807 0.22821 0.22859 0.22825 0.84136 0.78952 0.85775 0.86460 0.78974 0.89132 0.74383 1.22404 0.97388 1.01253 1.08132 0.92772 1.79800 1.79540 1.79401 0.22817 0.22840 0.22854 0.85742 0.82438 0.80636 0.89181 0.84124 0.81152 1.13240 0.85936 0.94607 0.90518 1.11701 1.16864 1.12585 0.29991 0.34691 0.36080 1.13241 0.85934 0.94505 0.91800 1.13927 1.12418 1.14728 0.32086 0.30298 0.38327 1.17462 0.81404 0.77045 0.47540 0.71656 0.80455 0.94246 0.05475 0.05177 0.13998 1.17420 0.81432 0.72723 0.68922 0.93079 0.89843 0.89965 0.22086 0.18025 0.17664 1.17438 0.81424 0.74498 0.59062 0.91136 0.85759 0.82863 0.13072 0.06423 0.08112 1.17439 0.81420 0.74604 0.59025 0.91476 0.83686 0.84265 0.11479 0.06838 0.07993 1.17445 0.81408 0.73334 0.78743 0.86542 0.82222 0.90267 0.15354 0.13478 0.19477 1.17444 0.81409 0.73337 0.78306 0.87979 0.86591 0.84685 0.15869 0.16824 0.15782 0.51788 0.27615 0.50882 0.25322 0.50715 0.27165 0.50738 0.25570 0.51188 0.28452 0.50589 0.23520 0.51070 0.29029 0.50548 0.23330 0.50873 0.23737 0.50760 0.22080 0.50885 0.23763 0.50774 0.22164 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 Cl Cl O O C C C C C C H H H H H H H H H H H H -0.069761 -0.068566 -0.262142 -0.272640 0.055407 -0.711602 -0.197886 -0.182261 -0.582707 -0.582260 0.205971 0.237964 0.221196 0.236919 0.203599 0.258910 0.199002 0.261215 0.253903 0.271597 0.253518 0.270623 0.00000 -3.90120720e-02 -1.13470268e+00 6.88243457e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0992 -2.8841 0.1749 2.8911 -63.4008 -78.8204 -77.7683 0.5253 9.5739 -0.2587 9.9290 -5.4906 -4.4385 0.5253 9.5739 -0.2587 13.2886 -106.0203 -55.8356 7.8421 -22.2982 -13.4993 11.3283 -30.5906 -18.5785 9.0225 -1287.2813 -1383.7349 -474.2062 -18.6667 180.9531 -10.1765 -63.2177 183.8049 -61.3614 -489.0804 -320.8451 -311.8209 -13.2689 87.1463 -4.4427 0 -1305.726524 2.985E-9 1.168E-4 7.3820052,-4.0820977,-3.2999075,0.3905488,7.1179885,-0.1923242 C01 [X(C6H12Cl2O2)] -0.0390121 -1.1347027 0.0688243 @ -0.000187012 -0.000191472 -0.000103928 0.000119421 -0.000137255 0.000148565 -0.000099661 0.000018606 -0.000014085 -0.000146052 -0.000048205 -0.000108136 0.000253005 0.000028949 0.000136475 -0.000003435 -0.000083502 -0.000097157 0.000017112 -0.000114758 -0.000060260 0.000047055 -0.000018920 0.000139267 0.000205899 0.000466801 0.000175710 -0.000239221 0.000312729 -0.000264131 0.000032685 -0.000068820 0.000002148 -0.000035224 0.000029108 -0.000049390 -0.000014567 0.000032693 0.000006632 0.000007193 0.000046683 0.000016214 -0.000021614 0.000018983 -0.000004891 0.000035663 0.000008258 0.000032887 0.000042337 0.000008149 0.000033140 0.000016282 -0.000032272 -0.000065068 -0.000066625 -0.000065520 -0.000016780 0.000022612 -0.000077229 -0.000038272 0.000028733 -0.000076173 0.000069607 -0.000014587 -0.000056829 0.000061451 174.96899999999994 AuxInfo=1/0/N:6,9,10,7,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(9,10)/rA:22ClClOOCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s4;s1s7;s2s8;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000236453 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.96899999999994 0 1 AuxInfo=1/0/N:6,9,10,7,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(9,10)/rA:22ClClOOCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s4;s1s7;s2s8;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3673.inp" -scrdir="/scratch/" chk=000236453-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 000236453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 0 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 (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| 0.000459 0.000142 0.130153 0.034707 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.458124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.6975611898 140 312 140 49 49 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 0 174.96899999999994 AuxInfo=1/0/N:6,9,10,7,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(9,10)/rA:22ClClOOCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s4;s1s7;s2s8;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.285960 0.000000 3.232741 4.612665 0.000000 4.451592 3.230745 2.424156 0.000000 4.406880 4.472793 1.466508 1.458426 0.000000 5.567204 5.295438 2.514414 2.387490 1.527955 0.000000 2.829889 4.220919 1.471111 2.949909 2.482890 3.064701 0.000000 4.000444 2.824515 2.946696 1.471985 2.459027 3.748548 3.547312 0.000000 1.891620 4.836819 2.411380 4.208020 3.756645 4.503482 1.517861 4.398951 0.000000 4.690306 1.890598 4.266349 2.414777 3.753102 4.789276 4.503036 1.517107 5.301948 0.000000 4.846411 5.170370 2.012511 2.121562 1.109296 2.200259 3.351603 2.677976 4.404372 4.105743 0.000000 5.541759 4.949209 2.869003 2.597706 2.178586 1.103213 2.861520 4.028670 4.356906 4.822782 3.113338 0.000000 5.882967 6.248487 2.726272 3.357742 2.169601 1.103237 3.333933 4.601292 4.606543 5.770574 2.564692 1.800977 0.000000 6.468041 5.654787 3.446441 2.667638 2.166731 1.102903 4.096054 4.012129 5.549335 4.919613 2.516553 1.783316 1.794625 0.000000 3.799979 4.992523 2.128788 3.544713 2.894095 2.906169 1.112861 4.432683 2.139694 5.354660 3.810168 2.507875 2.956242 3.983342 0.000000 2.967005 3.207168 2.131182 2.536740 2.656346 3.245726 1.106790 3.103387 2.183496 3.741874 3.642698 2.833282 3.820440 4.128925 1.805350 0.000000 4.716693 3.802472 3.449042 2.122437 2.793885 4.096408 4.365232 1.114484 5.178487 2.148096 2.557723 4.613825 4.867080 4.172152 5.215899 4.094254 0.000000 2.955971 2.962239 2.566588 2.131363 2.676585 4.107704 3.079755 1.106270 3.598228 2.182974 2.910740 4.357344 4.799548 4.610543 4.112909 2.783870 1.804174 0.000000 2.425893 5.108075 3.383454 4.951919 4.625113 5.173918 2.174667 5.207646 1.100544 5.911096 5.383821 4.819720 5.276683 6.231226 2.448732 2.578635 6.085377 4.446049 0.000000 2.426418 5.820135 2.587211 4.788783 4.041768 4.762053 2.179176 4.981547 1.099829 6.067977 4.489207 4.794338 4.629886 5.823439 2.568659 3.100217 5.592909 4.153066 1.815290 0.000000 4.936106 2.426544 4.995259 3.386025 4.609011 5.770935 5.294733 2.173803 5.881978 1.100399 4.795329 5.876748 6.707593 5.892432 6.234655 4.590044 2.460449 2.576953 6.505726 6.606159 0.000000 5.687987 2.426345 4.831602 2.592827 4.019195 4.786657 5.096144 2.179673 6.090878 1.099829 4.369882 4.791915 5.842066 4.689612 5.801831 4.298228 2.576652 3.100549 6.672675 6.858969 1.814898 0.000000 C6H12Cl2O2 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 0 174.96899999999994 AuxInfo=1/0/N:6,9,10,7,8,5,1,2,3,4/E:(2,3)(4,5)(7,8)(9,10)/rA:22ClClOOCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s4;s1s7;s2s8;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8374114 0.7295050 0.4599199 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= 4278 NPrTT= 20344 LenC2= 3979 LenP2D= 12945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.34D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1305.57521929069 -1305.61219128943 -0.036971998737 -1305.71399636513 -0.101805075697 -1305.71974532030 -0.005748955175 -1305.72648884249 -0.006743522186 -1305.72660300034 -0.000114157850 -1305.72662508317 -0.000022082836 -1305.72643959190 0.000185491271 -1305.72643957911 0.000000012791 -1305.72643989528 -0.000000316174 -1305.72644003852 -0.000000143241 -1305.72644004132 -0.000000002797 -1305.72644004164 -0.000000000318 -1305.72644004165 -0.000000000006 -1305.72644004165 -0.000000000002 -1305.72644004 15 1.301287497511e+03 -4.578200566879e+03 1.226489068137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.46D-15 1.45D-09 XBig12= 8.59D+01 3.51D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.46D-15 1.45D-09 XBig12= 1.31D+01 6.34D-01. 66 vectors produced by pass 2 Test12= 6.46D-15 1.45D-09 XBig12= 9.99D-02 3.85D-02. 66 vectors produced by pass 3 Test12= 6.46D-15 1.45D-09 XBig12= 2.73D-05 5.60D-04. 35 vectors produced by pass 4 Test12= 6.46D-15 1.45D-09 XBig12= 1.12D-09 2.78D-06. 3 vectors produced by pass 5 Test12= 6.46D-15 1.45D-09 XBig12= 7.32D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.057 3.215 96.822 -9.584 0.637 82.431 124.449 6.128 143.160 -14.680 2.592 143.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT652.200S 2017-12-16T04:39:51.000+01:00 -100.68079 -100.67984 -18.77477 -18.77188 -10.00275 -9.95726 -9.95707 -9.95578 -9.95578 -9.89574 -9.15943 -9.15847 -6.98524 -6.98435 -6.97171 -6.97122 -6.97068 -6.97027 -0.97201 -0.91714 -0.76928 -0.76345 -0.70378 -0.67096 -0.65447 -0.57794 -0.55897 -0.52843 -0.47584 -0.45898 -0.43134 -0.42054 -0.41184 -0.39149 -0.38199 -0.37533 -0.36670 -0.34791 -0.34113 -0.33283 -0.33097 -0.30924 -0.26261 -0.25351 -0.24869 -0.24499 -0.24126 -0.22888 -0.22194 -0.02519 -0.02459 0.06182 0.06293 0.08548 0.09296 0.09827 0.10501 0.12142 0.12849 0.13361 0.14977 0.15424 0.16532 0.17078 0.18070 0.18347 0.18737 0.18901 0.20473 0.20749 0.24486 0.26341 0.27236 0.28386 0.29546 0.30104 0.31001 0.32020 0.32459 0.33338 0.34814 0.37241 0.39028 0.41599 0.44947 0.45371 0.46898 0.51060 0.60527 0.61843 0.65616 0.68457 0.69008 0.71512 0.71813 0.78051 0.78738 0.82415 0.83642 0.85339 0.87545 0.87645 0.92116 0.95417 0.97527 0.98548 1.00041 1.03572 1.07415 1.07817 1.09052 1.09327 1.13318 1.14442 1.15050 1.18381 1.22344 1.26238 1.27513 1.28686 1.67346 1.76341 5.89670 5.91686 5.92603 5.93141 5.93446 5.94616 8.65980 8.66600 22.42627 22.47820 22.50812 22.58069 22.60199 22.61810 41.50979 41.53947 217.53159 217.53813 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 Cl Cl O O C C C C C C H H H H H H H H H H H H -0.069760 -0.068515 -0.262188 -0.272612 0.055291 -0.711474 -0.197738 -0.182189 -0.582741 -0.582445 0.206024 0.237935 0.221163 0.236889 0.203597 0.258843 0.199018 0.261203 0.253906 0.271595 0.253544 0.270655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O O C C C C C C -0.069760 -0.068515 -0.262188 -0.272612 0.261315 -0.015488 0.264702 0.278032 -0.057241 -0.058246 0.00000 1.75853336e-01 1.11450836e+00 1.42623678e-01 8.60566505e+01 3.21495792e+00 9.68218842e+01 -9.58428943e+00 6.36663270e-01 8.24313661e+01 -13.0040 -7.6309 -0.0037 -0.0024 -0.0019 9.2011 30.0280 38.4098 54.5526 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 29.4431 37.8332 54.5109 72.1023 137.0548 155.3300 182.1880 199.0707 223.2145 259.1580 271.7316 351.6542 400.6705 443.7524 505.0379 604.6345 605.4192 637.9320 741.1851 776.6192 882.2246 901.0144 940.6551 952.3811 995.6053 1004.2513 1071.2906 1076.4792 1088.2831 1098.7168 1131.0057 1174.9119 1177.0516 1218.7053 1221.9291 1293.1405 1296.3689 1308.9224 1347.3289 1368.4781 1380.2499 1392.6135 1431.8481 1433.5999 1457.9477 1465.4867 1472.4543 1477.5949 2926.7370 2939.5386 2990.1922 3004.6464 3034.1275 3038.1076 3062.2780 3063.7621 3106.7153 3110.9559 3145.7745 3146.4766 9.1246 7.0007 5.2189 4.7774 4.8748 3.9832 2.7975 2.1650 1.3048 2.6004 2.5059 3.2354 3.0661 2.7859 3.4266 5.0484 5.0531 3.3514 2.6795 2.2141 2.5575 2.3617 1.9905 2.0914 1.6816 1.8917 2.1355 2.0337 2.3795 3.3783 1.9531 1.2022 1.2129 1.1778 1.2193 1.1892 1.1911 1.2416 1.2052 1.3470 1.3363 1.3044 1.1085 1.1131 1.0489 1.0764 1.0595 1.0596 1.0655 1.0632 1.0862 1.0360 1.0964 1.0942 1.0584 1.0586 1.0995 1.1006 1.1105 1.1104 0.0047 0.0059 0.0091 0.0146 0.0540 0.0566 0.0547 0.0506 0.0383 0.1029 0.1090 0.2357 0.2900 0.3232 0.5149 1.0874 1.0912 0.8036 0.8673 0.7868 1.1728 1.1296 1.0377 1.1177 0.9821 1.1240 1.4440 1.3885 1.6604 2.4028 1.4720 0.9778 0.9900 1.0307 1.0727 1.1717 1.1794 1.2533 1.2890 1.4862 1.4999 1.4905 1.3390 1.3478 1.3136 1.3621 1.3535 1.3630 5.3774 5.4130 5.7220 5.5108 5.9468 5.9505 5.8478 5.8543 6.2524 6.2758 6.4747 6.4769 1.4793 2.7151 4.3975 0.7393 0.3217 13.4309 3.4324 4.6742 3.3042 1.8285 6.8683 1.3691 25.7863 1.2033 3.5958 21.4553 25.9730 2.4243 5.8122 15.5039 50.8071 65.6297 13.8264 39.1783 16.8771 33.0843 59.7790 27.3006 102.6601 129.1108 5.8260 1.4038 3.2259 0.3786 2.1737 22.4450 26.2296 19.4127 4.6323 0.9219 6.4125 36.4611 10.3281 10.9771 9.5477 11.0614 6.7952 5.4726 59.5841 45.4717 51.9438 11.0676 4.5041 6.5393 32.9756 17.8450 27.6456 20.9946 9.6412 9.7811 17 17 8 8 6 6 6 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