Gaussian 09 GINC-KIMIK2075 CBGUSER 000091900 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:7,9,10,6,5,8,4,1,2,3/E:(2,3)(9,10)/rA:25ClOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30851.inp" -scrdir="/scratch/" chk=000091900.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000091900 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 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 4 9 4 10 5 7 6 11 12 8 13 14 15 16 17 18 19 20 21 22 23 24 25 1.7785 1.4413 1.4207 1.4379 1.4208 1.5513 1.5368 1.5367 1.0963 1.0969 1.5269 1.0962 1.0958 1.0956 1.0962 1.0942 1.0943 1.0941 1.0932 1.0934 1.0937 1.0932 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 3 3 5 4 4 4 6 6 11 5 5 5 8 8 13 4 4 4 15 15 16 1 1 1 6 6 18 2 2 2 20 20 21 3 3 3 23 23 24 2 3 4 4 4 4 4 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 9 10 3 5 7 5 7 7 6 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 115.7673 115.5871 113.2132 110.2201 105.4886 107.0974 110.8729 109.9681 114.5986 108.7783 109.1525 111.354 106.5416 106.0348 113.0908 109.7811 109.9684 108.0855 108.83 106.8777 111.0647 110.9507 111.9497 106.1035 109.2912 107.2411 112.0805 107.722 107.522 110.9112 110.2351 108.2169 110.566 111.8943 107.9083 110.4349 107.6065 108.2734 110.7225 111.5928 107.9667 110.3163 107.8305 108.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 10 10 10 4 4 4 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 5 5 5 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 9 9 9 4 4 4 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 5 7 20 21 22 2 5 7 23 24 25 6 11 12 6 11 12 6 11 12 15 16 17 15 16 17 15 16 17 8 13 14 8 13 14 8 13 14 1 18 19 1 18 19 1 18 19 58.5914 -61.3338 179.9999 76.3113 -47.24 -166.2524 58.3275 -179.9788 -60.0004 71.0114 -52.2847 -171.159 179.7531 -54.8917 60.3813 56.1969 -178.4479 -63.1749 -64.3587 60.9965 176.2694 67.6926 -50.0659 -169.8333 -169.3918 72.8496 -46.9178 -51.1416 -168.9002 71.3324 -176.3514 -55.5563 61.7629 59.6535 -179.5513 -62.2321 -55.5291 65.2661 -177.4148 -60.964 59.4771 179.3129 177.2832 -62.2757 57.56 61.5581 -178.0008 -58.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 150 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 25 25 25 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= 4465 NPrTT= 21575 LenC2= 4222 LenP2D= 14339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.15D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00285 0.00347 0.00408 0.01149 0.01261 0.01382 0.01426 0.03453 0.03645 0.04388 0.04743 0.04835 0.04964 0.05481 0.05574 0.05693 0.06139 0.08360 0.08474 0.09318 0.09954 0.10142 0.10698 0.10720 0.12035 0.12338 0.13959 0.14958 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16023 0.16086 0.16370 0.17614 0.19133 0.20568 0.21976 0.22336 0.22599 0.26519 0.27432 0.28244 0.28986 0.29361 0.30363 0.33991 0.34068 0.34144 0.34150 0.34189 0.34227 0.34327 0.34340 0.34362 0.34389 0.34413 0.34429 0.34449 0.34548 0.36343 0.37590 0.40222 0.42430 0.42643 RFO step: Lambda=-8.59869636D-07. 1 2 3 0.00227696 0.00000366 0.00000000 0.00000197 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.59805 2.78573 2.77924 2.78943 2.77764 2.91445 2.90185 2.91570 2.08820 2.09118 2.88334 2.09683 2.08912 2.08400 2.08287 2.08393 2.08106 2.07940 2.09212 2.09093 2.08178 2.09291 2.09040 2.08164 2.01794 2.01204 1.92098 1.95540 1.80897 1.81833 1.97079 1.99270 1.98066 1.89322 1.88939 1.92197 1.89559 1.88026 1.98440 1.89174 1.93570 1.87132 1.90472 1.87149 1.91626 1.92327 1.93395 1.88274 1.90096 1.90578 1.94168 1.82713 1.82182 1.96843 1.96470 1.92974 1.94756 1.93968 1.83870 1.91403 1.90448 1.91785 1.94743 1.93954 1.84001 1.90921 1.90663 1.91986 1.06470 -0.94975 -3.10635 1.35408 -0.78832 -2.86463 1.07585 -3.10798 -0.93624 1.27284 -0.86314 -2.94257 -3.05127 -0.90933 1.12632 1.15586 -2.98539 -0.94974 -1.00173 1.14021 -3.10733 1.25365 -0.81772 -2.92895 -2.95131 1.26050 -0.85072 -0.87832 -2.94969 1.22227 -2.97761 -0.89863 1.15142 1.17958 -3.02463 -0.97457 -0.87552 1.20346 -3.02968 -1.11744 0.92954 3.12791 3.07516 -1.16105 1.03732 1.05352 3.10050 -0.98432 0.00006 -0.00033 -0.00008 0.00001 -0.00006 0.00007 0.00007 0.00003 0.00008 0.00003 -0.00001 0.00003 0.00000 0.00002 0.00003 0.00002 0.00005 0.00006 0.00005 0.00006 0.00008 0.00005 0.00005 0.00008 0.00018 0.00036 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00006 0.00011 -0.00004 -0.00002 0.00000 -0.00007 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00004 0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00002 0.00003 -0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 0.00006 0.00003 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00030 -0.00006 -0.00007 -0.00010 -0.00007 0.00002 0.00003 0.00000 0.00002 0.00004 0.00010 0.00000 0.00003 0.00001 0.00003 0.00001 0.00004 0.00004 0.00005 0.00004 0.00003 0.00004 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00007 0.00001 0.00001 -0.00001 0.00004 0.00005 -0.00008 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00002 0.00003 0.00000 0.00010 0.00015 0.00015 -0.00011 -0.00013 -0.00012 0.00007 0.00006 0.00000 -0.00010 -0.00002 -0.00001 0.00006 0.00007 -0.00001 -0.00009 -0.00001 -0.00001 0.00019 0.00021 0.00020 -0.00003 0.00001 -0.00001 0.00023 0.00016 0.00021 -0.00017 -0.00014 -0.00016 -0.00079 -0.00079 -0.00084 -0.00078 -0.00078 -0.00083 -0.00080 -0.00080 -0.00085 -0.00006 -0.00009 -0.00006 -0.00003 -0.00006 -0.00003 0.00000 -0.00003 0.00000 -0.00031 -0.00036 -0.00035 -0.00026 -0.00030 -0.00029 -0.00029 -0.00033 -0.00032 -0.00002 0.00017 -0.00018 0.00001 0.00020 -0.00015 0.00003 0.00022 -0.00013 0.00034 -0.00113 -0.00034 -0.00017 -0.00035 0.00030 0.00013 0.00017 0.00009 0.00004 -0.00019 -0.00003 -0.00001 0.00004 0.00013 -0.00002 0.00007 0.00009 -0.00003 0.00002 0.00018 -0.00001 0.00000 0.00022 0.00072 0.00107 0.00030 0.00001 0.00024 0.00014 0.00021 -0.00087 0.00041 0.00004 0.00012 0.00024 -0.00066 -0.00017 0.00004 -0.00031 0.00010 0.00006 0.00009 0.00001 0.00029 0.00046 -0.00012 -0.00050 0.00032 -0.00047 0.00003 -0.00020 -0.00030 0.00031 0.00012 -0.00004 0.00010 0.00000 0.00008 0.00017 -0.00026 -0.00011 0.00013 0.00007 0.00030 0.00022 -0.00038 -0.00036 -0.00102 -0.00138 -0.00048 -0.00098 -0.00127 -0.00119 -0.00245 -0.00221 -0.00306 0.00349 0.00307 0.00329 -0.00244 -0.00182 -0.00195 -0.00288 -0.00227 -0.00239 -0.00272 -0.00211 -0.00223 0.00103 0.00119 0.00155 0.00165 0.00181 0.00216 0.00135 0.00151 0.00187 0.00190 0.00179 0.00168 0.00139 0.00127 0.00116 0.00185 0.00174 0.00163 0.00045 0.00042 0.00072 0.00077 0.00074 0.00105 0.00068 0.00065 0.00095 0.00004 -0.00119 -0.00041 -0.00028 -0.00042 0.00032 0.00016 0.00018 0.00011 0.00009 -0.00009 -0.00004 0.00002 0.00005 0.00016 -0.00001 0.00011 0.00013 0.00002 0.00007 0.00022 0.00003 0.00004 0.00025 0.00073 0.00109 0.00032 -0.00006 0.00025 0.00014 0.00020 -0.00083 0.00046 -0.00004 0.00010 0.00026 -0.00064 -0.00018 0.00003 -0.00031 0.00014 0.00003 0.00010 0.00001 0.00029 0.00047 -0.00018 -0.00048 0.00035 -0.00047 0.00013 -0.00005 -0.00015 0.00021 -0.00001 -0.00016 0.00017 0.00006 0.00007 0.00007 -0.00028 -0.00011 0.00019 0.00014 0.00029 0.00013 -0.00039 -0.00038 -0.00082 -0.00116 -0.00028 -0.00100 -0.00126 -0.00120 -0.00222 -0.00205 -0.00286 0.00333 0.00293 0.00313 -0.00323 -0.00261 -0.00279 -0.00367 -0.00305 -0.00323 -0.00352 -0.00290 -0.00308 0.00098 0.00110 0.00149 0.00162 0.00175 0.00214 0.00136 0.00148 0.00187 0.00159 0.00143 0.00133 0.00113 0.00097 0.00087 0.00157 0.00141 0.00131 0.00043 0.00059 0.00054 0.00079 0.00094 0.00089 0.00071 0.00087 0.00082 3.59809 2.78454 2.77883 2.78915 2.77722 2.91478 2.90201 2.91587 2.08831 2.09127 2.88325 2.09680 2.08913 2.08405 2.08303 2.08393 2.08117 2.07954 2.09213 2.09099 2.08200 2.09294 2.09044 2.08190 2.01867 2.01313 1.92130 1.95534 1.80922 1.81848 1.97099 1.99187 1.98111 1.89318 1.88949 1.92224 1.89496 1.88008 1.98442 1.89143 1.93584 1.87135 1.90482 1.87150 1.91655 1.92374 1.93377 1.88226 1.90131 1.90531 1.94181 1.82708 1.82167 1.96864 1.96469 1.92959 1.94773 1.93974 1.83877 1.91410 1.90420 1.91773 1.94762 1.93968 1.84031 1.90934 1.90624 1.91949 1.06387 -0.95091 -3.10663 1.35307 -0.78958 -2.86583 1.07363 -3.11002 -0.93910 1.27617 -0.86021 -2.93944 -3.05450 -0.91194 1.12353 1.15219 -2.98844 -0.95296 -1.00525 1.13730 -3.11041 1.25462 -0.81663 -2.92746 -2.94969 1.26225 -0.84859 -0.87696 -2.94821 1.22414 -2.97602 -0.89720 1.15275 1.18071 -3.02366 -0.97371 -0.87395 1.20486 -3.02837 -1.11701 0.93013 3.12845 3.07594 -1.16010 1.03821 1.05423 3.10136 -0.98350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000059 0.007606 0.002278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.325151e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 4 9 4 10 5 7 6 11 12 8 13 14 15 16 17 18 19 20 21 22 23 24 25 1.904 1.4741 1.4707 1.4761 1.4699 1.5423 1.5356 1.5429 1.105 1.1066 1.5258 1.1096 1.1055 1.1028 1.1022 1.1028 1.1012 1.1004 1.1071 1.1065 1.1016 1.1075 1.1062 1.1016 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 2 2 2 3 3 5 4 4 4 6 6 11 5 5 5 8 8 13 4 4 4 15 15 16 1 1 1 6 6 18 2 2 2 20 20 21 3 3 3 23 23 24 2 3 4 4 4 4 4 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 9 10 3 5 7 5 7 7 6 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 115.6197 115.2814 110.0639 112.0363 103.6461 104.1828 112.9179 114.1733 113.4832 108.4737 108.2539 110.121 108.6096 107.7307 113.6976 108.3887 110.9075 107.2186 109.1324 107.2287 109.7937 110.195 110.807 107.8732 108.917 109.1931 111.2503 104.6869 104.3825 112.7829 112.569 110.566 111.5871 111.1354 105.3495 109.6657 109.1186 109.8847 111.5792 111.1274 105.4251 109.3895 109.242 110.0001 -DE/DX = 0.0002|-DE/DX = 0.0004|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 9 9 9 4 4 4 10 10 10 4 4 4 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 5 5 5 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 9 9 9 4 4 4 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 5 7 20 21 22 2 5 7 23 24 25 6 11 12 6 11 12 6 11 12 15 16 17 15 16 17 15 16 17 8 13 14 8 13 14 8 13 14 1 18 19 1 18 19 1 18 61.0026 -54.4166 -177.9808 77.5829 -45.1671 -164.1313 61.6415 -178.0739 -53.6427 72.9285 -49.454 -168.5969 -174.8249 -52.1009 64.5333 66.2259 -171.0501 -54.4159 -57.395 65.329 -178.0368 71.8286 -46.8522 -167.8164 -169.0978 72.2214 -48.7428 -50.324 -169.0048 70.031 -170.6044 -51.4879 65.9714 67.5852 -173.2983 -55.839 -50.1635 68.953 -173.5877 -64.0244 53.2589 179.2159 176.1936 -66.5231 59.434 60.3622 177.6454 -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 = -0.0001|-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 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 0 151.5267 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0.64041 1.21454 0.28882 0.04812 -0.00458 0.16351 0.68129 1.40004 -0.90843 0.28405 -0.50256 -0.93488 -0.34782 -0.16763 0.52043 -0.74739 -0.05120 -0.01671 -0.21647 -0.01089 -0.00249 0.01105 -0.03905 -0.05482 -0.06560 0.01238 -0.07571 0.01140 0.01370 -0.02143 0.01360 0.03516 -0.00799 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74380 1.22408 0.97347 1.01242 1.07877 0.92076 1.79877 1.79569 1.79449 0.22776 0.22802 0.22804 0.87130 0.83252 0.81811 0.89295 0.80576 0.77848 1.13229 0.85943 0.93683 0.90895 1.25789 1.06718 1.12507 0.42551 0.23688 0.31234 1.13227 0.85945 0.93463 0.90918 1.05893 1.19707 1.19852 0.23279 0.35749 0.39775 1.17461 0.81389 0.76526 0.41181 0.84967 0.73957 0.85097 0.01215 -0.04914 0.04170 1.17424 0.81414 0.72525 0.63018 0.85643 0.89218 0.93569 0.04641 0.15081 0.19392 1.17425 0.81424 0.72447 0.59756 0.85207 0.89239 0.93475 0.01492 0.14318 0.23589 1.17418 0.81426 0.72587 0.69641 0.93818 0.92368 0.87796 0.24257 0.22782 0.16279 1.17433 0.81412 0.72767 0.77987 0.89391 0.88458 0.86762 0.14555 0.20886 0.15456 1.17426 0.81431 0.74657 0.66533 0.96890 0.89555 0.81078 0.21613 0.15770 0.11073 1.17426 0.81430 0.74700 0.66609 0.75547 0.94687 0.97088 0.07724 0.18745 0.21225 0.51272 0.24658 0.51876 0.26916 0.51242 0.24079 0.51794 0.24784 0.51169 0.24681 0.51280 0.24884 0.51263 0.25950 0.51476 0.22592 0.51572 0.21205 0.52091 0.26105 0.51686 0.25636 0.51775 0.25257 0.52060 0.26020 0.51721 0.25237 0.51792 0.25335 -1.6716 -1.2429 1.4472 2.5365 -72.7932 -66.8800 -68.6341 -2.2878 1.4170 3.2460 -3.3574 2.5558 0.8017 -2.2878 1.4170 3.2460 -121.9774 -7.2985 7.3199 -29.2388 -23.9109 22.0862 -20.4688 -3.7152 6.7648 -6.3244 -2415.8632 -518.9702 -343.5003 -85.0921 45.0175 -57.6163 -3.2413 28.2573 -11.5590 -442.6769 -428.4169 -145.3330 -7.1135 -2.5004 -7.5351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:7,9,10,6,5,8,4,1,2,3/E:(2,3)(9,10)/rA:25ClOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.587600 0.000000 5.543974 2.417646 0.000000 4.770600 1.474147 1.476102 0.000000 3.315390 2.501541 2.381811 1.542262 0.000000 2.838868 3.881562 2.960057 2.579848 1.542921 0.000000 5.218586 2.366278 2.510433 1.535592 2.583841 3.096769 0.000000 1.904004 5.069623 4.256079 3.940724 2.569240 1.525797 4.569398 0.000000 5.859828 1.470712 2.957078 2.492190 2.970735 4.449819 3.748770 5.345002 0.000000 6.955170 2.957249 1.469862 2.488482 3.759452 4.307709 2.972859 5.669592 3.583422 0.000000 2.934084 2.680801 3.345260 2.163264 1.105030 2.185116 2.862162 2.890641 3.173726 4.611034 0.000000 3.585497 2.774874 2.543061 2.161554 1.106607 2.166774 3.514074 2.733338 2.663845 3.956905 1.786192 0.000000 3.807795 4.150947 2.546496 2.746336 2.166094 1.109596 3.310798 2.135787 4.679595 3.790722 3.085824 2.541718 0.000000 3.008991 4.213904 3.491597 2.896622 2.195488 1.105512 2.830516 2.157756 5.061200 4.649470 2.512139 3.092845 1.783258 0.000000 4.856169 2.700926 3.444609 2.172822 2.765283 3.313038 1.102807 4.619958 4.066110 4.033001 2.605689 3.788053 3.837025 2.860627 0.000000 6.297079 2.494097 2.874768 2.177497 3.521057 4.149399 1.102208 5.639120 3.925217 2.786735 3.788898 4.323249 4.231518 3.907505 1.782459 0.000000 5.216300 3.343329 2.706166 2.185683 2.932493 2.870657 1.102771 4.355568 4.625365 3.152401 3.377778 3.891571 2.886387 2.402809 1.794666 1.797263 0.000000 2.429239 5.197035 4.340496 4.216470 2.815630 2.200488 5.145248 1.101248 5.169129 5.784951 3.232456 2.522507 2.549201 3.098090 5.292044 6.156761 5.048008 0.000000 2.424228 6.009646 4.938970 4.765379 3.534857 2.197185 5.202837 1.100374 6.367683 6.269315 3.889752 3.761513 2.498654 2.507358 5.279753 6.269498 4.776222 1.809679 0.000000 5.215135 2.141673 3.590424 2.926700 2.836302 4.336525 4.203098 4.962566 1.107101 4.488733 2.781742 2.378539 4.761039 5.001462 4.303333 4.587808 5.052017 4.712484 6.042195 0.000000 6.108446 2.135603 2.558306 2.680125 3.133301 4.424025 4.094300 5.280558 1.106472 3.161842 3.654614 2.591898 4.413724 5.181092 4.633822 4.286989 4.791631 4.967067 6.242015 1.809541 0.000000 6.841370 2.057751 3.807990 3.372036 4.021222 5.513616 4.412347 6.430548 1.101633 4.103784 4.106916 3.758380 5.736768 6.056670 4.680953 4.352249 5.373756 6.252742 7.458998 1.799494 1.807500 0.000000 7.215680 3.538395 2.141156 2.884974 4.192453 4.491179 2.787921 5.940743 4.452354 1.107523 4.989401 4.621988 3.950252 4.586258 3.876496 2.461598 2.705901 6.233888 6.413001 5.321221 4.179074 4.955534 0.000000 7.414382 2.578794 2.134543 2.701941 4.113911 4.966090 3.182038 6.326609 3.147655 1.106190 4.792584 4.271149 4.630292 5.294119 4.119183 2.733209 3.671020 6.408234 7.039043 4.186813 2.887586 3.396675 1.806577 0.000000 7.533407 3.843349 2.057969 3.378662 4.432434 4.849365 4.014409 6.073957 4.157374 1.101559 5.385010 4.421561 4.147456 5.320368 5.081075 3.878110 4.064315 6.048757 6.605175 5.047310 3.471628 4.654163 1.801156 1.808485 0.000000 1.8459197 0.4961818 0.4579018 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 21575 LenC2= 4206 LenP2D= 14224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.11D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -885.358032341200 -885.427198752339 -0.069166411140 -885.576242067514 -0.149043315175 -885.577267988985 -0.001025921471 -885.581777515993 -0.004509527008 -885.581828291933 -0.000050775940 -885.581837162388 -0.000008870455 -885.581991353208 -0.000154190820 -885.581991547149 -0.000000193941 -885.581991534845 0.000000012304 -885.581991598249 -0.000000063404 -885.581991600017 -0.000000001767 -885.581991600187 -0.000000000170 -885.581991600204 -0.000000000018 -885.581991600196 0.000000000008 -885.581991600 15 8.828143314335e+02 -3.427673001591e+03 9.891275615050e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57677214e-01 -4.88986587e-01 5.69387065e-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 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021302475 0.025717989 -0.026549086 -0.013230076 -0.006804655 -0.022166052 0.018299071 0.005258607 0.021911835 0.029300569 -0.005391798 -0.020364045 -0.004364136 -0.005364698 0.010833267 0.000280848 0.003528673 -0.005363483 -0.007861290 0.003180890 -0.005422549 -0.018605864 -0.023837108 0.023060681 -0.002817095 0.014122366 0.012923519 -0.016705733 -0.008740329 0.000378855 0.000877817 0.001092841 -0.005932869 -0.002387857 0.003780685 0.007029166 -0.003821915 -0.003263131 0.004828113 0.001524896 -0.004076105 -0.005757970 0.004167121 0.002871713 -0.001141671 -0.005822029 0.000706353 -0.000554505 0.004164978 -0.003795305 0.002482596 -0.000361900 0.003458415 0.004751658 0.003518459 -0.004052191 0.000134025 0.007232945 0.005340516 0.006114091 0.000282893 -0.004580772 0.008597961 -0.005059240 0.002793352 -0.003654360 -0.004442380 -0.005134117 -0.008353586 -0.006650489 0.005696554 -0.003975738 0.001177933 -0.002508743 0.006190146 0.029300569 0.010357755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.593990567505 -885.594087742622 -0.000097175117 -885.594087541592 0.000000201030 -885.594164273926 -0.000076732334 -885.594164480311 -0.000000206384 -885.594164576706 -0.000000096395 -885.594164675964 -0.000000099259 -885.594164678770 -0.000000002805 -885.594164679077 -0.000000000307 -885.594164679083 -0.000000000006 -885.594164679090 -0.000000000008 -885.594164679 11 8.821782356399e+02 -3.404875268998e+03 9.782486916002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O 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 -100.677407 -18.762884 -18.760410 -10.000038 -9.953600 -9.932889 -9.930269 -9.906979 -9.896744 -9.886840 -9.156111 -6.981609 -6.968440 -6.968190 -0.956817 -0.899461 -0.767037 -0.719612 -0.677005 -0.632932 -0.612161 -0.605646 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74382 1.22405 0.97382 1.01264 1.07811 0.93128 1.79738 1.79323 1.79692 0.22832 0.22869 0.22838 0.84824 0.79535 0.84257 0.89987 0.79812 0.87248 1.13241 0.85933 0.94325 0.92275 1.23242 1.05645 1.11839 0.43165 0.25392 0.33593 1.13240 0.85935 0.94151 0.92340 1.04926 1.20288 1.15743 0.26353 0.37692 0.39559 1.17469 0.81387 0.76740 0.42843 0.84030 0.73242 0.83734 0.01689 -0.02461 0.04101 1.17426 0.81416 0.72541 0.63708 0.85529 0.88980 0.93169 0.03586 0.14139 0.20015 1.17427 0.81425 0.72450 0.60799 0.85504 0.89053 0.92427 0.01603 0.15181 0.20706 1.17420 0.81428 0.72539 0.70310 0.93798 0.91864 0.87381 0.23879 0.21773 0.15667 1.17449 0.81408 0.73212 0.79308 0.87100 0.82769 0.87223 0.14113 0.18796 0.18414 1.17435 0.81432 0.74563 0.67918 0.95922 0.86834 0.80709 0.21577 0.15174 0.12312 1.17435 0.81431 0.74617 0.67773 0.74474 0.92652 0.96200 0.08797 0.18343 0.21155 0.50903 0.25404 0.51305 0.27266 0.50545 0.25175 0.51296 0.25091 0.50846 0.25239 0.50910 0.25110 0.50957 0.26696 0.51103 0.23042 0.51210 0.22080 0.51465 0.26720 0.51038 0.26042 0.51398 0.25922 0.51448 0.27052 0.51061 0.25657 0.51415 0.25942 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 Cl O O C C C C C C C H H H H H H H H H H H H H H H -0.093270 -0.286503 -0.302267 0.372260 -0.405075 -0.365743 -0.760587 -0.597914 -0.538746 -0.528779 0.236930 0.214287 0.242800 0.236133 0.239149 0.239802 0.223466 0.258550 0.267107 0.218147 0.229200 0.226796 0.215006 0.232819 0.226432 0.00000 -7.45037597e-01 -6.45015650e-01 4.83796243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8937 -1.6395 1.2297 2.7904 -75.0517 -66.4761 -68.4184 -3.5050 0.9253 3.1013 -5.0696 3.5059 1.5637 -3.5050 0.9253 3.1013 -136.0089 -11.9163 1.1629 -31.1423 -30.6061 16.7850 -21.3662 -5.6936 4.4165 -6.9815 -2531.4805 -551.9682 -340.0615 -120.7707 7.9141 -77.4371 -4.8686 0.3105 -12.6524 -459.4057 -440.1911 -153.0920 -11.0100 -12.8775 -14.9593 0 -885.5941647 2.971E-9 8.889E-5 -3.7691343,2.6065852,1.1625491,-2.6058516,0.6879359,2.3057222 C01[X(C7H15Cl1O2)] -0.7450376 -0.6450157 0.4837962 @ 0.000046345 0.000044643 -0.000015434 0.000238195 -0.000240149 0.000206673 -0.000075719 -0.000049402 -0.000192000 -0.000324424 0.000299259 0.000073490 0.000004820 -0.000079155 -0.000073931 0.000075219 0.000007066 0.000049481 0.000136061 0.000056407 -0.000030573 -0.000098792 0.000010349 -0.000043858 -0.000006914 -0.000076677 -0.000169327 0.000178754 0.000064375 0.000083308 0.000014455 0.000061226 -0.000047174 0.000012308 -0.000007397 0.000034200 -0.000026086 -0.000010448 0.000018611 0.000017919 -0.000000842 0.000005777 -0.000016081 0.000025866 -0.000027484 -0.000011587 -0.000009828 -0.000060718 -0.000039055 -0.000034540 0.000018796 0.000003437 0.000003760 0.000058573 0.000034927 -0.000044853 0.000011356 0.000030106 0.000033054 0.000028919 -0.000008651 -0.000030426 0.000051483 -0.000054275 0.000060879 -0.000009270 -0.000029454 -0.000067398 -0.000003913 -0.000042102 0.000017985 -0.000025061 -0.000059406 -0.000033756 0.000058074 151.5267 AuxInfo=1/0/N:7,9,10,6,5,8,4,1,2,3/E:(2,3)(9,10)/rA:25ClOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000091900 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:7,9,10,6,5,8,4,1,2,3/E:(2,3)(9,10)/rA:25ClOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31309.inp" -scrdir="/scratch/" chk=000091900-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 000091900 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 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000438 0.000111 0.023143 0.008706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.025091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.8541990011 138 312 138 45 45 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 25 25 25 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 0 151.5267 AuxInfo=1/0/N:7,9,10,6,5,8,4,1,2,3/E:(2,3)(9,10)/rA:25ClOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.587600 0.000000 5.543973 2.417646 0.000000 4.770599 1.474147 1.476102 0.000000 3.315390 2.501541 2.381811 1.542262 0.000000 2.838868 3.881562 2.960057 2.579848 1.542921 0.000000 5.218585 2.366278 2.510433 1.535592 2.583840 3.096768 0.000000 1.904004 5.069624 4.256080 3.940724 2.569241 1.525797 4.569398 0.000000 5.859828 1.470713 2.957077 2.492189 2.970735 4.449819 3.748769 5.345002 0.000000 6.955169 2.957249 1.469863 2.488482 3.759452 4.307709 2.972858 5.669593 3.583422 0.000000 2.934083 2.680802 3.345260 2.163264 1.105030 2.185115 2.862161 2.890641 3.173726 4.611034 0.000000 3.585497 2.774874 2.543061 2.161553 1.106607 2.166774 3.514074 2.733338 2.663844 3.956905 1.786192 0.000000 3.807794 4.150947 2.546496 2.746336 2.166094 1.109595 3.310797 2.135787 4.679594 3.790723 3.085823 2.541718 0.000000 3.008991 4.213904 3.491597 2.896622 2.195488 1.105513 2.830516 2.157756 5.061200 4.649470 2.512139 3.092845 1.783257 0.000000 4.856169 2.700927 3.444610 2.172822 2.765283 3.313039 1.102807 4.619958 4.066110 4.033001 2.605689 3.788053 3.837026 2.860628 0.000000 6.297079 2.494097 2.874767 2.177497 3.521057 4.149399 1.102209 5.639120 3.925217 2.786735 3.788898 4.323249 4.231518 3.907505 1.782459 0.000000 5.216300 3.343329 2.706166 2.185683 2.932493 2.870658 1.102770 4.355569 4.625364 3.152401 3.377777 3.891571 2.886388 2.402809 1.794666 1.797263 0.000000 2.429239 5.197035 4.340496 4.216469 2.815629 2.200487 5.145247 1.101248 5.169128 5.784951 3.232456 2.522507 2.549200 3.098089 5.292044 6.156760 5.048008 0.000000 2.424228 6.009646 4.938970 4.765379 3.534857 2.197184 5.202837 1.100373 6.367683 6.269315 3.889751 3.761514 2.498654 2.507357 5.279753 6.269498 4.776222 1.809679 0.000000 5.215135 2.141673 3.590424 2.926700 2.836302 4.336525 4.203098 4.962567 1.107101 4.488732 2.781743 2.378539 4.761039 5.001462 4.303333 4.587808 5.052017 4.712484 6.042195 0.000000 6.108446 2.135604 2.558305 2.680125 3.133301 4.424025 4.094300 5.280558 1.106472 3.161842 3.654614 2.591898 4.413723 5.181092 4.633823 4.286989 4.791631 4.967066 6.242015 1.809541 0.000000 6.841370 2.057751 3.807990 3.372036 4.021222 5.513617 4.412347 6.430549 1.101634 4.103784 4.106917 3.758380 5.736768 6.056670 4.680953 4.352249 5.373756 6.252741 7.458998 1.799494 1.807501 0.000000 7.215680 3.538395 2.141156 2.884974 4.192452 4.491179 2.787921 5.940743 4.452354 1.107523 4.989400 4.621988 3.950252 4.586258 3.876497 2.461598 2.705901 6.233888 6.413001 5.321221 4.179074 4.955533 0.000000 7.414381 2.578794 2.134543 2.701941 4.113911 4.966089 3.182038 6.326609 3.147655 1.106189 4.792584 4.271149 4.630292 5.294119 4.119184 2.733209 3.671020 6.408233 7.039042 4.186813 2.887587 3.396676 1.806576 0.000000 7.533407 3.843350 2.057970 3.378662 4.432434 4.849365 4.014409 6.073957 4.157374 1.101559 5.385010 4.421561 4.147456 5.320368 5.081075 3.878109 4.064315 6.048756 6.605175 5.047310 3.471628 4.654164 1.801155 1.808485 0.000000 C7H15ClO2 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 0 151.5267 AuxInfo=1/0/N:7,9,10,6,5,8,4,1,2,3/E:(2,3)(9,10)/rA:25ClOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8459199 0.4961818 0.4579018 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= 4465 NPrTT= 21575 LenC2= 4206 LenP2D= 14224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.11D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -885.383818010162 -885.443673494491 -0.059855484329 -885.585360165970 -0.141686671480 -885.587638004050 -0.002277838080 -885.593947195907 -0.006309191857 -885.594033533119 -0.000086337212 -885.594044603536 -0.000011070417 -885.594046320696 -0.000001717160 -885.594172801963 -0.000126481267 -885.594173071493 -0.000000269530 -885.594173024055 0.000000047438 -885.594173125499 -0.000000101445 -885.594173127141 -0.000000001642 -885.594173127338 -0.000000000196 -885.594173127346 -0.000000000008 -885.594173127361 -0.000000000016 -885.594173127 16 8.821782726159e+02 -3.404875411416e+03 9.782487666713e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348540. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.37D-15 1.28D-09 XBig12= 8.19D+01 1.98D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.37D-15 1.28D-09 XBig12= 8.06D+00 5.02D-01. 75 vectors produced by pass 2 Test12= 5.37D-15 1.28D-09 XBig12= 3.58D-02 2.81D-02. 75 vectors produced by pass 3 Test12= 5.37D-15 1.28D-09 XBig12= 7.50D-06 2.80D-04. 33 vectors produced by pass 4 Test12= 5.37D-15 1.28D-09 XBig12= 3.79D-10 1.80D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.28D-09 XBig12= 1.62D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 336 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.701 -4.834 90.497 -5.193 2.821 80.122 142.728 -12.331 143.900 -11.394 13.526 133.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT752.400S 2017-06-18T18:32:29.000+02:00 -100.67740 -18.76289 -18.76040 -10.00004 -9.95360 -9.93289 -9.93027 -9.90698 -9.89675 -9.88685 -9.15610 -6.98160 -6.96843 -6.96818 -0.95682 -0.89946 -0.76704 -0.71961 -0.67701 -0.63293 -0.61216 -0.60565 -0.54205 -0.49606 -0.45447 -0.44017 -0.42103 -0.41525 -0.39573 -0.38564 -0.37519 -0.37264 -0.35511 -0.35300 -0.34047 -0.33453 -0.32332 -0.30481 -0.30006 -0.29145 -0.24784 -0.24520 -0.24368 -0.21754 -0.21029 -0.02250 0.05733 0.05977 0.08808 0.08895 0.10061 0.11032 0.12281 0.12918 0.13345 0.13896 0.14725 0.15389 0.15803 0.16763 0.17050 0.18247 0.18426 0.19206 0.20453 0.20841 0.22123 0.23167 0.24148 0.24937 0.26972 0.27997 0.28510 0.29745 0.31185 0.31533 0.33240 0.33865 0.35426 0.36128 0.38118 0.39702 0.41665 0.42082 0.43669 0.47714 0.49242 0.52180 0.55763 0.59077 0.61854 0.68321 0.71193 0.72376 0.73924 0.77444 0.83476 0.85855 0.87425 0.88919 0.90720 0.91534 0.95608 0.96831 0.99815 1.01238 1.05314 1.06361 1.08330 1.09187 1.09796 1.10279 1.11955 1.13114 1.14268 1.17896 1.19559 1.20599 1.25113 1.30187 1.34640 1.43833 1.72005 1.79194 5.91129 5.92360 5.94104 8.66453 22.42944 22.51743 22.53533 22.57387 22.62556 22.63268 22.67550 41.55635 41.57427 217.53629 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 Cl O O C C C C C C C H H H H H H H H H H H H H H H -0.093273 -0.286510 -0.302288 0.372380 -0.405220 -0.365612 -0.760618 -0.597957 -0.538831 -0.528698 0.236948 0.214327 0.242761 0.236112 0.239158 0.239794 0.223463 0.258565 0.267114 0.218168 0.229202 0.226831 0.214983 0.232809 0.226394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.093273 -0.286510 -0.302288 0.372380 0.046056 0.113261 -0.058203 -0.072278 0.135369 0.145487 0.00000 7.90842920e-01 -5.62614817e-01 -5.13037674e-01 1.03701173e+02 -4.83423107e+00 9.04966471e+01 -5.19289872e+00 2.82078833e+00 8.01221024e+01 -13.6109 -6.3656 -0.0015 -0.0012 0.0019 5.8434 36.8451 61.5586 102.7941 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 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