Gaussian 09 GINC-KIMIK2029 CBGUSER 000286112 EM64L-G09RevD.01 28-Mar-2018 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 281.9070999999999 0 1 AuxInfo=1/0/N:15,10,11,14,12,13,9,7,8,3,4,1,2,6,5/E:(2,3)(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,14.1/rA:23ClClClClOO1CCCCCC3C3C3CHHHHHHHH/rB:;;;;;s1;s2;s5s7s8;s7;s8s10;s3s7;s4s8s12;s5s6;s14;s9;s10;s10;s11;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21252.inp" -scrdir="/scratch/" chk=000286112.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 14 15 15 15 7 8 12 13 9 14 14 9 10 12 9 11 13 16 11 17 18 19 20 13 15 21 22 23 1.7345 1.7345 1.6751 1.6751 1.4275 1.3969 1.2037 1.5764 1.5566 1.5304 1.5765 1.5565 1.5304 1.1058 1.5565 1.1026 1.1022 1.1022 1.1026 1.3536 1.4836 1.1045 1.1026 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 1 1 1 9 9 10 2 2 2 9 9 11 5 5 5 7 7 8 7 7 7 11 11 17 8 8 8 10 10 19 3 3 7 4 4 8 5 5 6 14 14 14 21 21 22 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 9 10 12 10 12 12 9 11 13 11 13 13 7 8 16 8 16 16 11 17 18 17 18 18 10 19 20 19 20 20 7 13 13 8 12 12 6 15 15 21 22 23 22 23 23 118.3712 115.1544 114.838 116.4936 100.2177 100.8489 107.2157 115.1515 114.839 116.4944 100.218 100.8486 107.2166 110.3321 110.3223 111.281 91.6247 115.9104 115.9138 103.0766 111.386 111.4915 112.0896 112.373 106.5438 103.0767 111.492 111.3891 112.3726 112.0911 106.5393 122.497 130.243 107.2418 122.4986 130.2415 107.2419 121.2827 107.6648 131.0525 112.4649 110.8221 110.8242 107.5975 107.6 107.3128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 14 14 14 9 9 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 1 1 9 9 10 10 2 2 2 11 11 11 13 13 13 2 2 2 9 9 9 13 13 13 2 2 9 9 11 11 7 7 7 17 17 17 18 18 18 3 3 7 7 5 5 5 6 6 6 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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-119.957 -0.0034 -120.154 0.0016 119.9552 -0.0084 178.4425 -178.4504 0.0005 0.0201 -120.4621 120.5069 -179.9793 59.5386 -59.4924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 7503 NPrTT= 35846 LenC2= 6665 LenP2D= 20864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.23D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00949 0.01077 0.01117 0.01444 0.01726 0.01790 0.01901 0.02476 0.03561 0.04127 0.04401 0.05094 0.05340 0.05344 0.05458 0.05895 0.05919 0.06497 0.06618 0.07065 0.07453 0.07708 0.07714 0.08798 0.09359 0.09668 0.10528 0.12035 0.13022 0.15739 0.16007 0.16548 0.18907 0.19114 0.21125 0.22386 0.24237 0.24323 0.24886 0.25186 0.25310 0.25638 0.26843 0.27613 0.29716 0.30825 0.31351 0.32036 0.33139 0.33228 0.33395 0.33397 0.33414 0.33420 0.33440 0.33605 0.34563 0.39067 0.42323 0.46605 0.49564 1.01683 RFO step: Lambda=-1.71735336D-07. 1 2 3 0.00125407 0.00000178 0.00000000 0.00000131 0.00000027 0.00000027 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 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.49233 3.49238 3.35707 3.35721 2.74076 2.68407 2.35576 2.95007 2.96752 2.89404 2.95015 2.96807 2.89376 2.08739 2.98379 2.08388 2.08038 2.08039 2.08391 2.57088 2.85052 2.07608 2.08573 2.08586 2.04054 2.01690 1.99228 2.02470 1.74953 1.76581 1.88217 2.01628 1.99241 2.02523 1.74899 1.76603 1.88232 1.97909 1.98011 1.92519 1.60986 1.97744 1.97546 1.78629 1.91731 1.93727 1.94921 1.97514 1.89677 1.78621 1.93762 1.91699 1.97582 1.94847 1.89686 2.16929 2.23598 1.86558 2.16924 2.23596 1.86571 2.14532 1.92090 2.21697 1.94289 1.90716 1.90660 1.91692 1.91661 1.87226 -2.25759 2.21856 -0.01858 0.00487 -3.13643 1.04891 3.08743 -1.16286 -3.08442 -1.04589 0.98700 -1.15282 0.88570 2.91859 2.82753 0.75479 -1.34339 0.66056 -1.41218 2.77282 -1.17845 3.03200 0.93381 0.50556 -2.79253 2.70210 -0.59598 -1.75353 1.23157 -1.04997 -3.08762 1.16096 3.08389 1.04624 -0.98835 1.15223 -0.88543 -2.92002 -2.82788 1.34213 -0.75617 -0.66194 -2.77512 1.40977 1.17715 -0.93603 -3.03433 -0.50648 2.79122 -2.70273 0.59497 1.75336 -1.23213 0.00087 2.08750 -2.04847 2.05097 -2.14559 0.00163 -2.08507 0.00156 2.14878 0.00021 2.97781 -2.97699 0.00061 -0.00227 -2.12255 2.11726 3.13963 1.01935 -1.02403 0.00000 0.00000 -0.00012 -0.00012 -0.00001 0.00004 0.00012 -0.00003 -0.00006 0.00007 0.00000 -0.00006 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00018 -0.00018 -0.00019 -0.00018 0.00006 0.00002 0.00000 0.00008 0.00000 0.00019 0.00009 -0.00001 0.00020 0.00000 -0.00010 0.00003 0.00004 0.00004 0.00003 -0.00013 -0.00001 0.00002 0.00001 0.00001 -0.00011 0.00002 0.00002 -0.00002 0.00002 -0.00005 0.00000 0.00002 0.00004 -0.00003 0.00002 -0.00004 -0.00002 0.00015 0.00013 -0.00003 -0.00002 -0.00011 -0.00012 0.00004 -0.00005 0.00003 -0.00003 0.00005 -0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00008 0.00001 0.00001 0.00004 0.00003 0.00000 -0.00014 -0.00027 -0.00019 0.00004 0.00009 -0.00015 0.00002 -0.00015 -0.00009 0.00008 -0.00009 -0.00011 0.00007 -0.00010 0.00001 0.00006 0.00011 -0.00004 0.00000 0.00005 0.00000 0.00005 0.00010 0.00007 -0.00008 0.00005 -0.00010 0.00006 -0.00009 0.00021 0.00002 0.00018 0.00013 -0.00006 0.00011 0.00016 -0.00003 0.00013 -0.00007 -0.00014 -0.00010 -0.00001 -0.00008 -0.00004 -0.00005 -0.00012 -0.00008 -0.00009 -0.00003 -0.00007 -0.00002 -0.00007 -0.00002 0.00003 0.00009 0.00007 -0.00002 0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00004 -0.00009 0.00012 0.00007 -0.00007 -0.00008 -0.00008 -0.00003 -0.00003 -0.00003 0.00016 0.00016 -0.00034 -0.00032 -0.00014 0.00000 0.00009 -0.00012 -0.00032 0.00009 0.00003 -0.00026 0.00000 0.00002 0.00011 0.00001 -0.00002 -0.00002 0.00000 0.00007 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00008 0.00003 -0.00008 -0.00008 0.00004 0.00002 0.00005 0.00012 -0.00016 0.00002 -0.00014 0.00011 -0.00004 0.00014 0.00019 0.00006 -0.00010 -0.00029 0.00000 -0.00005 -0.00012 0.00008 0.00005 0.00004 0.00003 -0.00001 -0.00013 0.00010 -0.00001 0.00002 0.00007 0.00004 0.00002 0.00004 0.00000 -0.00003 0.00018 -0.00005 -0.00014 -0.00002 -0.00003 -0.00010 0.00011 0.00001 0.00002 -0.00254 -0.00267 -0.00255 0.00062 0.00053 -0.00032 -0.00014 -0.00046 -0.00030 -0.00012 -0.00044 -0.00029 -0.00011 -0.00043 0.00038 0.00031 0.00037 0.00032 0.00025 0.00031 0.00030 0.00024 0.00030 -0.00045 0.00039 -0.00037 0.00047 -0.00044 0.00040 0.00008 0.00006 0.00021 -0.00011 -0.00013 0.00002 -0.00019 -0.00021 -0.00006 0.00024 0.00011 0.00018 0.00037 0.00024 0.00031 0.00026 0.00013 0.00020 0.00045 0.00034 0.00059 0.00048 0.00059 0.00048 -0.00039 -0.00033 -0.00024 -0.00041 -0.00036 -0.00027 -0.00026 -0.00021 -0.00011 0.00016 0.00028 -0.00072 -0.00060 -0.00065 -0.00076 -0.00071 -0.00074 -0.00084 -0.00080 -0.00002 -0.00001 -0.00052 -0.00051 -0.00008 0.00002 0.00009 -0.00004 -0.00031 0.00028 0.00012 -0.00028 0.00020 0.00002 0.00002 0.00004 0.00002 0.00002 0.00003 -0.00006 -0.00002 0.00004 -0.00002 0.00000 -0.00013 0.00011 0.00005 -0.00010 -0.00006 -0.00002 0.00002 0.00007 0.00016 -0.00018 0.00004 -0.00018 0.00009 0.00011 0.00028 0.00016 0.00004 -0.00021 -0.00041 0.00003 -0.00010 -0.00009 0.00004 0.00010 0.00001 0.00005 0.00001 -0.00017 0.00014 -0.00003 0.00000 0.00007 0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00015 -0.00003 -0.00012 -0.00009 -0.00002 -0.00009 0.00014 0.00004 0.00002 -0.00268 -0.00294 -0.00274 0.00066 0.00062 -0.00048 -0.00012 -0.00061 -0.00039 -0.00004 -0.00053 -0.00040 -0.00004 -0.00053 0.00039 0.00037 0.00048 0.00027 0.00025 0.00036 0.00031 0.00029 0.00040 -0.00037 0.00031 -0.00031 0.00037 -0.00038 0.00031 0.00028 0.00007 0.00039 0.00002 -0.00019 0.00013 -0.00003 -0.00025 0.00007 0.00017 -0.00003 0.00008 0.00036 0.00016 0.00027 0.00021 0.00001 0.00012 0.00037 0.00031 0.00052 0.00046 0.00052 0.00046 -0.00035 -0.00024 -0.00017 -0.00043 -0.00033 -0.00025 -0.00031 -0.00020 -0.00013 0.00013 0.00019 -0.00060 -0.00053 -0.00073 -0.00083 -0.00079 -0.00076 -0.00087 -0.00083 3.49231 3.49236 3.35655 3.35670 2.74068 2.68409 2.35584 2.95004 2.96720 2.89432 2.95027 2.96779 2.89396 2.08741 2.98381 2.08392 2.08040 2.08041 2.08394 2.57082 2.85049 2.07612 2.08572 2.08587 2.04041 2.01700 1.99233 2.02460 1.74947 1.76579 1.88218 2.01635 1.99257 2.02505 1.74903 1.76585 1.88241 1.97920 1.98039 1.92535 1.60990 1.97723 1.97505 1.78632 1.91721 1.93718 1.94925 1.97524 1.89678 1.78627 1.93762 1.91681 1.97595 1.94844 1.89686 2.16936 2.23599 1.86560 2.16928 2.23594 1.86570 2.14547 1.92087 2.21685 1.94280 1.90714 1.90650 1.91706 1.91666 1.87228 -2.26027 2.21562 -0.02132 0.00553 -3.13581 1.04843 3.08732 -1.16347 -3.08481 -1.04593 0.98647 -1.15322 0.88566 2.91806 2.82793 0.75516 -1.34291 0.66083 -1.41193 2.77318 -1.17814 3.03228 0.93421 0.50518 -2.79222 2.70179 -0.59561 -1.75391 1.23187 -1.04969 -3.08755 1.16135 3.08392 1.04606 -0.98822 1.15219 -0.88567 -2.91995 -2.82771 1.34210 -0.75609 -0.66158 -2.77496 1.41004 1.17735 -0.93602 -3.03422 -0.50611 2.79152 -2.70221 0.59543 1.75388 -1.23167 0.00051 2.08726 -2.04864 2.05053 -2.14591 0.00138 -2.08538 0.00136 2.14865 0.00033 2.97801 -2.97759 0.00008 -0.00299 -2.12338 2.11647 3.13887 1.01848 -1.02486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000023 0.005769 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.017787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 14 15 15 15 7 8 12 13 9 14 14 9 10 12 9 11 13 16 11 17 18 19 20 13 15 21 22 23 1.8481 1.8481 1.7765 1.7766 1.4503 1.4203 1.2466 1.5611 1.5703 1.5315 1.5612 1.5706 1.5313 1.1046 1.579 1.1027 1.1009 1.1009 1.1028 1.3604 1.5084 1.0986 1.1037 1.1038 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 1 1 1 9 9 10 2 2 2 9 9 11 5 5 5 7 7 8 7 7 7 11 11 17 8 8 8 10 10 19 3 3 7 4 4 8 5 5 6 14 14 14 21 21 22 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 9 10 12 10 12 12 9 11 13 11 13 13 7 8 16 8 16 16 11 17 18 17 18 18 10 19 20 19 20 20 7 13 13 8 12 12 6 15 15 21 22 23 22 23 23 116.9145 115.5597 114.1492 116.0068 100.2405 101.1734 107.8403 115.5244 114.1566 116.0372 100.2098 101.1862 107.849 113.3935 113.4518 110.3054 92.2382 113.299 113.1855 102.3468 109.854 110.9977 111.6814 113.1672 108.677 102.3425 111.0172 109.8352 113.2061 111.6392 108.6821 124.2912 128.1121 106.8898 124.2884 128.1109 106.8973 122.9179 110.0593 127.0228 111.3194 109.2721 109.24 109.8312 109.8138 107.2726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 14 14 14 9 9 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 1 1 9 9 10 10 2 2 2 11 11 11 13 13 13 2 2 2 9 9 9 13 13 13 2 2 9 9 11 11 7 7 7 17 17 17 18 18 18 3 3 7 7 5 5 5 6 6 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 9 9 9 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 7 8 16 6 15 5 8 16 5 8 16 5 8 16 11 17 18 11 17 18 11 17 18 3 13 3 13 3 13 5 7 16 5 7 16 5 7 16 10 19 20 10 19 20 10 19 20 4 12 4 12 4 12 8 19 20 8 19 20 8 19 20 4 8 4 8 21 22 23 21 22 -129.3502 127.114 -1.0646 0.279 -179.7043 60.0981 176.897 -66.6269 -176.7242 -59.9254 56.5508 -66.0519 50.7469 167.2231 162.0057 43.2464 -76.9707 37.8472 -80.9121 158.8707 -67.5201 173.7205 53.5034 28.9663 -159.9999 154.8191 -34.1471 -100.4701 70.5636 -60.159 -176.9078 66.5184 176.6941 59.9453 -56.6285 66.0177 -50.7311 -167.3049 -162.0255 76.8982 -43.3255 -37.9263 -159.0026 80.7736 67.4455 -53.6308 -173.8546 -29.0192 159.9249 -154.855 34.089 100.4602 -70.5958 0.0497 119.605 -117.3688 117.5117 -122.933 0.0932 -119.4656 0.0897 123.1159 0.0119 170.6162 -170.5691 0.0351 -0.1298 -121.613 121.3101 179.8878 58.4045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.9070999999999 AuxInfo=1/0/N:15,10,11,14,12,13,9,7,8,3,4,1,2,6,5/E:(2,3)(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,14.1/rA:23ClClClClOO1CCCCCC3C3C3CHHHHHHHH/rB:;;;;;s1;s2;s5s7s8;s7;s8s10;s3s7;s4s8s12;s5s6;s14;s9;s10;s10;s11;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.504218 0.000000 3.254394 5.473049 0.000000 5.473020 3.254443 3.517823 0.000000 3.219227 3.218903 4.014914 4.014703 0.000000 4.215629 4.217338 6.097370 6.098098 2.268548 0.000000 1.734524 3.930971 2.811139 3.981920 2.467153 3.971172 0.000000 3.930989 1.734529 3.981925 2.811159 2.467023 3.971961 2.260816 0.000000 2.796115 2.796089 3.936277 3.936261 1.427527 2.709788 1.576437 1.576455 0.000000 2.774833 4.033205 3.730042 4.403288 3.702571 4.855603 1.556570 2.437556 2.403877 0.000000 4.033216 2.774827 4.403259 3.730109 3.702496 4.856026 2.437579 1.556540 2.403874 1.556461 0.000000 2.778320 3.894802 1.675062 2.750895 2.774948 4.839390 1.530405 2.324291 2.394888 2.484986 2.877843 0.000000 3.894803 2.778337 2.750913 1.675060 2.774884 4.839782 2.324289 1.530404 2.394897 2.877822 2.484976 1.353576 0.000000 3.946459 3.947239 5.279804 5.280131 1.396859 1.203707 3.605557 3.605954 2.425722 4.758524 4.758711 4.142252 4.142464 0.000000 4.843574 4.843822 5.668632 5.668695 2.325952 2.448614 4.657595 4.657745 3.674917 5.979571 5.979631 4.841339 4.841432 1.483613 0.000000 3.138279 3.138322 4.929427 4.929451 2.099173 2.254469 2.287238 2.287294 1.105814 2.704553 2.704571 3.422397 3.422421 2.500542 3.951172 0.000000 2.886346 4.632767 4.626903 5.459059 4.176952 4.832971 2.211398 3.206852 2.838578 1.102591 2.220136 3.461723 3.900349 4.988428 6.322489 2.712953 0.000000 3.171119 4.820938 3.528417 4.569163 4.563528 5.895032 2.212427 3.210996 3.382136 1.102193 2.223370 2.690677 3.237611 5.710158 6.835112 3.792595 1.767095 0.000000 4.820962 3.171141 4.569151 3.528541 4.563461 5.895589 3.211045 2.212416 3.382156 2.223375 1.102206 3.237668 2.690692 5.710423 6.835221 3.792632 2.972827 2.395526 0.000000 4.632822 2.886364 5.459047 4.626979 4.176904 4.833689 3.206906 2.211412 2.838630 2.220156 1.102592 3.900390 3.461737 4.988763 6.322635 2.713048 2.385759 2.972828 1.767055 0.000000 4.827471 4.826460 5.013008 5.012297 2.350105 3.314826 4.542871 4.542471 3.776317 5.947644 5.947416 4.383644 4.383403 2.161769 1.104471 4.333167 6.460436 6.682834 6.682551 6.460167 0.000000 4.962303 5.865871 6.089021 6.582427 3.084107 2.836461 5.150628 5.527037 4.356979 6.533160 6.741580 5.450744 5.667187 2.140029 1.102576 4.535457 6.773353 7.359930 7.643769 7.079547 1.780971 0.000000 5.865588 4.963476 6.583310 6.090610 3.084413 2.836255 5.527252 5.151547 4.357256 6.741853 6.533772 5.667961 5.451952 2.140041 1.102557 4.535315 7.079431 7.644118 7.360800 6.773841 1.780985 1.776186 0.000000 0.4227984 0.3982791 0.2985370 -18.77388 -10.04193 -9.99625 -9.99624 -9.99081 -9.97603 -9.97550 -9.92920 -9.92913 -9.91246 -9.21447 -9.21444 -9.19396 -9.19391 -7.03986 -7.03985 -7.02637 -7.02636 -7.02535 -7.02534 -7.01944 -7.01943 -7.00556 -7.00555 -7.00532 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175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73316 -100.73315 -100.71267 -100.71265 -18.81425 -18.77388 -10.04193 -9.99625 -9.99624 -9.99081 -9.97603 -9.97550 -9.92920 -9.92913 -9.91246 -9.21447 -9.21444 -9.19396 -9.19391 -7.03986 -7.03985 -7.02637 -7.02636 -7.02535 -7.02534 -7.01944 -7.01943 -7.00556 -7.00555 -7.00532 -7.00531 -1.04497 -0.96822 -0.89269 -0.84299 -0.83520 -0.81049 -0.77502 -0.71818 -0.69770 -0.65194 -0.64584 -0.56493 -0.55891 -0.53178 -0.49443 -0.48333 -0.46373 -0.44821 -0.43894 -0.43195 -0.42621 -0.41180 -0.40858 -0.38791 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AuxInfo=1/0/N:15,10,11,14,12,13,9,7,8,3,4,1,2,6,5/E:(2,3)(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,14.1/rA:23ClClClClOO1CCCCCC3C3C3CHHHHHHHH/rB:;;;;;s1;s2;s5s7s8;s7;s8s10;s3s7;s4s8s12;s5s6;s14;s9;s10;s10;s11;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.707432 0.000000 3.438116 5.666118 0.000000 5.666060 3.439084 3.553367 0.000000 3.308925 3.309944 4.318085 4.319753 0.000000 4.318034 4.263658 6.444029 6.422586 2.344328 0.000000 1.848062 4.032243 2.926918 4.069824 2.517640 4.018798 0.000000 4.032445 1.848086 4.069787 2.926820 2.518514 3.996311 2.250473 0.000000 2.888237 2.887735 4.074856 4.075180 1.450346 2.765356 1.561112 1.561152 0.000000 2.873307 4.155711 3.777144 4.457960 3.755662 4.819936 1.570344 2.453611 2.403060 0.000000 4.155425 2.873681 4.458996 3.777304 3.755929 4.806224 2.453458 1.570636 2.402777 1.578955 0.000000 2.871009 4.001079 1.776483 2.826723 2.885941 4.963760 1.531461 2.325247 2.389354 2.506973 2.904423 0.000000 4.001028 2.871379 2.826667 1.776560 2.886780 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4.158831 4.669346 3.199774 2.204174 2.803717 2.234581 1.102758 3.910273 3.469239 4.880224 6.288556 2.586269 2.393012 3.009797 1.790472 0.000000 4.969510 4.961245 5.619418 5.616633 2.415094 3.338075 4.714932 4.711768 3.865395 6.112171 6.110416 4.705432 4.704032 2.165019 1.098616 4.367851 6.508604 6.893662 6.892187 6.504588 0.000000 5.065505 5.946216 6.679085 7.118389 3.145136 2.805613 5.273113 5.624385 4.410732 6.596098 6.796379 5.722700 5.921872 2.143027 1.103722 4.521576 6.703004 7.464867 7.738784 6.998024 1.802189 0.000000 5.977523 5.014146 7.115154 6.637473 3.142870 2.806612 5.629523 5.245960 4.406062 6.796130 6.577023 5.912840 5.696065 2.142667 1.103792 4.523874 7.008590 7.737773 7.439349 6.682554 1.802054 1.777643 0.000000 0.4180476 0.3676477 0.2696692 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= 191 191 191 191 191 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7503 NPrTT= 35846 LenC2= 6595 LenP2D= 20536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.27D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2337.15882821789 -2337.14845383356 0.010374384329 -2337.32459339733 -0.176139563772 -2337.20162637563 0.122967021702 -2337.40726268800 -0.205636312370 -2337.41322119010 -0.005958502102 -2337.41384426525 -0.000623075147 -2337.41387480904 -0.000030543793 -2337.41387641650 -0.000001607460 -2337.41407814615 -0.000201729646 -2337.41407889232 -0.000000746169 -2337.41407884044 0.000000051881 -2337.41407893014 -0.000000089702 -2337.41407893291 -0.000000002777 -2337.41407893318 -0.000000000268 -2337.41407893327 -0.000000000083 -2337.41407893326 0.000000000004 -2337.41407893 17 2.331113564040e+03 -8.723579574622e+03 2.460341608805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 939524096 MDV= 745310962 LenX= 745310962 LenY= 745271317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77085236e-01 1.02741781e-01 1.52660077e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.032004502 0.037165330 0.009549108 0.000152069 -0.048398301 -0.012288568 0.011568428 0.047507795 -0.026946508 0.034232614 -0.012685003 -0.042238596 0.007752990 0.005736288 -0.010487847 -0.033632823 -0.026569899 0.054777404 0.019960592 -0.038083262 -0.001081312 -0.008827324 0.037878040 0.018298695 0.019722241 0.007791217 -0.001986681 0.005683065 0.005194000 0.008020896 0.008994889 -0.003219997 0.005867420 -0.010403641 -0.039639186 0.021699392 -0.029252422 0.010415048 0.034413157 0.024176952 0.019755492 -0.042202650 -0.011246616 0.000913586 -0.020199614 0.003386290 0.001099309 0.000671529 -0.003182308 -0.001181842 -0.000544977 -0.000485493 0.001192147 -0.001778205 0.000057863 -0.000339344 -0.002209079 -0.003275430 -0.000936525 -0.000511468 0.000487048 -0.001117279 0.005173478 -0.002062550 -0.000887751 0.002088614 -0.001801932 -0.001589862 0.001915811 0.054777404 0.020269488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2337.44156981691 -2337.44159732430 -0.000027507388 -2337.44159740944 -0.000000085147 -2337.44159747225 -0.000000062804 -2337.44159753035 -0.000000058103 -2337.44159753306 -0.000000002709 -2337.44159753348 -0.000000000424 -2337.44159753346 0.000000000020 -2337.44159753357 -0.000000000102 -2337.44159753 9 2.330020824989e+03 -8.634341670823e+03 2.416328924532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 939524096 MDV= 745310962 LenX= 745310962 LenY= 745271317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734472 -100.734472 -100.713038 -100.712959 -18.825100 -18.777993 -10.048623 -10.012731 -10.012668 -10.001228 -9.993637 -9.993141 -9.941403 -9.941347 -9.917581 -9.213243 -9.213211 -9.191903 -9.191812 -7.039425 -7.039422 -7.025257 -7.025255 -7.024338 -7.024331 -7.017932 -7.017857 -7.003785 -7.003710 -7.003584 -7.003504 -1.028409 -0.956325 -0.885960 -0.816341 -0.813987 -0.786722 -0.763190 -0.716380 -0.705503 -0.660056 -0.658548 -0.568218 -0.565541 -0.534313 -0.494676 -0.480661 -0.460201 -0.450047 -0.432978 -0.431086 -0.418052 -0.407974 -0.406833 -0.387134 -0.381830 -0.369835 -0.369108 -0.355705 -0.346401 -0.341626 -0.332745 -0.322760 -0.312080 -0.293864 -0.290877 -0.283810 -0.282178 -0.274893 -0.274076 -0.260018 -0.248771 -0.231227 -0.078171 -0.067732 -0.061125 -0.016709 -0.012250 -0.005164 0.036426 0.067265 0.082178 0.085453 0.097112 0.113669 0.123006 0.127338 0.132780 0.139428 0.154521 0.155216 0.166610 0.180025 0.181507 0.198889 0.218288 0.222469 0.239189 0.240464 0.249169 0.257925 0.271297 0.272235 0.285443 0.299009 0.318575 0.331355 0.341248 0.358008 0.365952 0.366982 0.379826 0.394106 0.394414 0.422896 0.424143 0.437429 0.455107 0.457753 0.484844 0.487988 0.506228 0.522196 0.550017 0.562876 0.588857 0.591302 0.623770 0.641440 0.655195 0.666441 0.671048 0.679672 0.696389 0.699560 0.708809 0.712863 0.748846 0.764354 0.777501 0.818681 0.848061 0.858873 0.870185 0.871517 0.882543 0.915621 0.926312 0.945090 0.980554 0.997738 1.011786 1.013881 1.063126 1.069075 1.087534 1.099756 1.135511 1.192323 1.196731 1.223551 1.251506 1.303507 1.313135 1.412272 1.619070 1.755831 5.823104 5.851653 5.855970 5.864715 5.866702 5.890526 5.894651 5.896334 5.912981 5.914274 5.926228 5.938536 8.691883 8.828002 8.918031 8.942042 22.336732 22.353858 22.497051 22.547294 22.558544 22.593482 22.602285 22.628690 22.680838 41.496269 41.521203 217.578000 217.740264 217.839116 217.876309 137.016768 137.016876 137.016859 137.016860 29.115040 29.117084 15.958278 15.958511 15.958605 15.957008 15.954234 15.955731 15.958105 15.956401 15.954823 21.398634 21.398565 21.398440 21.398343 20.478757 20.478772 20.497939 20.497980 20.498806 20.498927 20.479065 20.479059 20.497669 20.497666 20.497897 20.497902 2.468149 2.730304 1.675344 2.470867 2.576083 2.902999 2.817943 1.572659 1.849953 1.798175 2.246573 1.837065 1.667623 1.539059 1.836009 1.813433 1.440907 1.716083 1.542865 1.459653 1.856963 1.644378 1.669293 1.595495 1.805149 1.727148 1.344045 1.585809 1.514192 1.812484 1.457064 2.275726 2.251240 2.386020 2.346061 2.345315 2.486833 2.350803 2.413962 2.321723 2.385490 2.067872 2.727625 1.880061 2.221761 2.800322 2.797196 2.932790 2.134820 1.438869 1.473376 1.459067 1.504336 1.744820 1.548347 1.607012 1.392803 1.476622 1.546581 1.441117 1.123789 1.811257 1.383934 2.002745 1.688440 1.451454 1.391032 1.294485 1.235913 1.723699 1.792367 1.687638 1.605664 1.727396 1.885494 2.302123 2.028809 1.817721 2.436278 2.233732 1.809315 2.633508 2.275505 2.159720 1.966327 2.174414 1.980121 1.929375 3.333362 2.515801 2.209740 2.400229 2.268397 2.154143 2.859121 2.681564 2.593377 2.854012 2.587646 3.057984 3.104135 2.813320 2.615161 3.067752 3.129283 2.839057 3.149001 3.012013 3.298670 2.923937 2.813723 3.047243 2.876586 2.965403 3.026574 2.965009 2.972500 3.281706 3.045266 3.197022 3.068860 3.150193 2.954105 2.797155 2.750210 2.738344 3.779817 3.061617 2.593016 3.940638 3.187354 3.542986 3.230781 3.321024 5.107490 5.317186 16.524872 16.516105 16.523470 16.583908 16.517219 16.566806 16.521346 16.519610 16.551137 16.565590 16.529784 16.508136 34.806323 34.901062 34.938173 34.976481 57.402266 57.406502 57.411958 57.425338 57.413586 57.386285 57.370931 57.374235 57.396033 105.847950 105.843847 561.792542 561.983893 562.087420 562.124412 2.330020824989D+03 PT1178.400S 2018-03-28T03:39:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl O O C C C C C C C C C H H H H H H H H 0.058052 0.058052 0.099139 0.099055 -0.242780 -0.203528 -0.285429 -0.285518 0.000885 -0.394664 -0.394603 -0.063674 -0.063484 0.305291 -0.782788 0.308781 0.263768 0.244890 0.244862 0.263750 0.268529 0.250714 0.250701 0.00000 -18.77799 -10.04862 -10.01273 -10.01267 -10.00123 -9.99364 -9.99314 -9.94140 -9.94135 -9.91758 -9.21324 -9.21321 -9.19190 -9.19181 -7.03942 -7.03942 -7.02526 -7.02525 -7.02434 -7.02433 -7.01793 -7.01786 -7.00379 -7.00371 -7.00358 -7.00350 -1.02841 -0.95632 -0.88596 -0.81634 -0.81399 -0.78672 -0.76319 -0.71638 -0.70550 -0.66006 -0.65855 -0.56822 -0.56554 -0.53431 -0.49468 -0.48066 -0.46020 -0.45005 -0.43298 -0.43109 -0.41805 -0.40797 -0.40683 -0.38713 -0.38183 -0.36983 -0.36911 -0.35571 -0.34640 -0.34163 -0.33274 -0.32276 -0.31208 -0.29386 -0.29088 -0.28381 -0.28218 -0.27489 -0.27408 -0.26002 -0.24877 -0.23123 -0.07817 -0.06773 -0.06112 -0.01671 -0.01225 -0.00516 0.03643 0.06726 0.08218 0.08545 0.09711 0.11367 0.12301 0.12734 0.13278 0.13943 0.15452 0.15522 0.16661 0.18002 0.18151 0.19889 0.21829 0.22247 0.23919 0.24046 0.24917 0.25792 0.27130 0.27224 0.28544 0.29901 0.31858 0.33136 0.34125 0.35801 0.36595 0.36698 0.37983 0.39411 0.39441 0.42290 0.42414 0.43743 0.45511 0.45775 0.48484 0.48799 0.50623 0.52220 0.55002 0.56288 0.58886 0.59130 0.62377 0.64144 0.65519 0.66644 0.67105 0.67967 0.69639 0.69956 0.70881 0.71286 0.74885 0.76435 0.77750 0.81868 0.84806 0.85887 0.87018 0.87152 0.88254 0.91562 0.92631 0.94509 0.98055 0.99774 1.01179 1.01388 1.06313 1.06907 1.08753 1.09976 1.13551 1.19232 1.19673 1.22355 1.25151 1.30351 1.31313 1.41227 1.61907 1.75583 5.82310 5.85165 5.85597 5.86471 5.86670 5.89053 5.89465 5.89633 5.91298 5.91427 5.92623 5.93854 8.69188 8.82800 8.91803 8.94204 22.33673 22.35386 22.49705 22.54729 22.55854 22.59348 22.60229 22.62869 22.68084 41.49627 41.52120 217.57800 217.74026 217.83912 217.87631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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0.03911 -0.05037 -0.12681 0.14288 -0.02472 0.16927 0.03040 -0.10126 0.14505 -0.02734 -0.50864 0.20331 0.17203 -0.50862 -1.15818 -0.63555 -0.00454 0.09862 0.13339 0.43248 -0.08068 0.94349 0.15747 -0.38375 1.57264 0.36413 -0.76627 0.01999 0.03446 0.92963 0.06031 0.14782 -0.02207 0.40212 -0.01913 -0.14844 0.05992 0.00410 -0.00785 0.00361 0.00048 -0.00502 0.00026 -0.01129 0.00252 -0.01280 -0.00154 0.00375 0.00435 -0.01828 0.00543 0.00271 0.00192 -0.02388 -0.09733 0.00090 -0.00193 0.01438 -0.12345 -0.03975 -0.00360 -0.00190 -0.01180 0.01303 -0.00378 0.00113 0.00045 0.00034 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74384 1.22400 0.97489 1.00989 1.09084 0.92124 1.79366 1.79115 1.80246 0.22816 0.22832 0.22732 0.80649 0.77481 0.92006 0.77729 0.72707 0.94553 0.74384 1.22400 0.97489 1.00989 1.09089 0.92114 1.80289 1.78251 1.80186 0.22735 0.22909 0.22735 0.92469 0.66398 0.91265 0.96167 0.56043 0.92761 0.74385 1.22399 0.97515 1.00899 1.09986 0.91232 1.80136 1.78610 1.79968 0.22725 0.22825 0.22731 0.90767 0.71565 0.88708 0.90963 0.62239 0.87756 0.74385 1.22399 0.97515 1.00899 1.09984 0.91234 1.79185 1.80256 1.79273 0.22806 0.22682 0.22794 0.78573 0.92700 0.79764 0.74565 0.90963 0.75448 1.13241 0.85923 0.95349 0.89873 1.02901 1.23538 1.15346 0.19257 0.43468 0.35573 1.13254 0.85916 0.97824 0.85478 1.23759 1.03743 1.10118 0.41995 0.35961 0.25170 1.17453 0.81379 0.71427 0.77729 0.82275 0.79979 0.88556 0.08398 0.09642 0.05756 1.17453 0.81379 0.71442 0.77601 0.88247 0.74491 0.88064 0.08085 0.09154 0.06583 1.17445 0.81393 0.74145 0.56164 0.83891 0.86918 0.83498 -0.02160 0.05333 0.14482 1.17433 0.81418 0.72512 0.62624 0.89852 0.86990 0.87701 0.16600 0.11376 0.13719 1.17433 0.81418 0.72512 0.62645 0.92938 0.87159 0.84436 0.19877 0.11948 0.09833 1.17443 0.81394 0.73733 0.61964 0.87142 0.82637 0.84841 0.13081 -0.08721 0.07852 1.17443 0.81394 0.73730 0.62018 0.82199 0.90770 0.81659 0.10568 -0.04993 0.06597 1.17473 0.81399 0.81773 0.23001 0.78554 0.72034 0.90533 0.07866 0.13914 0.02856 1.17416 0.81435 0.72828 0.71699 0.92877 0.94521 0.87730 0.19977 0.21475 0.16287 0.50380 0.19087 0.51103 0.22192 0.51244 0.23678 0.51242 0.23670 0.51102 0.22210 0.50578 0.23090 0.50182 0.24577 0.50175 0.24570 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 Cl Cl Cl Cl O O C C C C C C C C C H H H H H H H H 0.012986 0.013262 0.045902 0.045762 -0.244695 -0.232197 -0.225925 -0.224980 -0.011097 -0.402252 -0.401980 -0.013650 -0.013844 0.305958 -0.762455 0.305335 0.267050 0.250782 0.250879 0.266881 0.263320 0.252409 0.252549 0.00000 3.17112330e-01 3.45979316e-02 3.43111127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8060 0.0879 0.8721 1.1908 -111.6099 -121.6242 -109.3096 0.2273 12.9857 2.0078 2.5713 -7.4430 4.8717 0.2273 12.9857 2.0078 -117.1892 -76.7590 44.9974 -36.3260 -16.2240 -12.1350 -36.6208 -28.2844 5.8596 -8.7744 -2395.8396 -2051.4651 -1078.6502 -164.7837 226.6810 -118.7047 -66.9535 130.7738 -64.3578 -759.9772 -565.7996 -524.2906 18.6944 54.1899 -39.4341 0 -2337.4415975 4.873E-9 5.475E-5 1.9117004,-5.5336693,3.6219689,0.1689777,9.6545579,1.492787 C01 [X(C9H8Cl4O2)] 0.3171123 0.0345979 0.3431111 @ 0.000017922 0.000009615 -0.000007913 0.000002160 0.000005897 -0.000024887 -0.000034220 -0.000109111 0.000039687 -0.000091162 0.000024674 0.000066283 0.000009924 0.000086777 -0.000006287 -0.000074632 -0.000023668 0.000108374 -0.000042240 -0.000043959 0.000136865 0.000004670 -0.000094718 0.000169741 0.000001272 0.000028756 -0.000102951 -0.000005549 -0.000027124 -0.000057663 -0.000013388 0.000036584 -0.000054554 0.000099723 0.000099899 -0.000102713 0.000078838 0.000017724 -0.000128477 0.000066164 -0.000031203 -0.000076945 -0.000042583 0.000026664 -0.000016473 0.000030145 0.000007985 0.000031188 -0.000007926 0.000000390 0.000002527 -0.000000149 0.000007163 -0.000008895 0.000004728 -0.000017279 -0.000013881 -0.000007728 -0.000015136 -0.000006861 0.000008849 0.000012447 0.000011932 -0.000005475 -0.000006189 0.000022924 0.000000656 0.000003813 0.000018979 281.9070999999999 AuxInfo=1/0/N:15,10,11,14,12,13,9,7,8,3,4,1,2,6,5/E:(2,3)(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,14.1/rA:23ClClClClOO1CCCCCC3C3C3CHHHHHHHH/rB:;;;;;s1;s2;s5s7s8;s7;s8s10;s3s7;s4s8s12;s5s6;s14;s9;s10;s10;s11;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000286112 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.9070999999999 0 1 AuxInfo=1/0/N:15,10,11,14,12,13,9,7,8,3,4,1,2,6,5/E:(2,3)(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,14.1/rA:23ClClClClOO1CCCCCC3C3C3CHHHHHHHH/rB:;;;;;s1;s2;s5s7s8;s7;s8s10;s3s7;s4s8s12;s5s6;s14;s9;s10;s10;s11;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27392.inp" -scrdir="/scratch/" chk=000286112-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 000286112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000418 0.000106 0.099590 0.019571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.575819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.5503391456 198 440 198 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 281.9070999999999 AuxInfo=1/0/N:15,10,11,14,12,13,9,7,8,3,4,1,2,6,5/E:(2,3)(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,14.1/rA:23ClClClClOO1CCCCCC3C3C3CHHHHHHHH/rB:;;;;;s1;s2;s5s7s8;s7;s8s10;s3s7;s4s8s12;s5s6;s14;s9;s10;s10;s11;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.707432 0.000000 3.438116 5.666118 0.000000 5.666060 3.439084 3.553367 0.000000 3.308925 3.309945 4.318085 4.319753 0.000000 4.318035 4.263658 6.444029 6.422586 2.344328 0.000000 1.848062 4.032243 2.926918 4.069824 2.517639 4.018798 0.000000 4.032446 1.848086 4.069787 2.926821 2.518513 3.996311 2.250473 0.000000 2.888237 2.887735 4.074855 4.075181 1.450346 2.765356 1.561112 1.561152 0.000000 2.873307 4.155711 3.777143 4.457959 3.755662 4.819936 1.570344 2.453611 2.403060 0.000000 4.155426 2.873682 4.458996 3.777304 3.755929 4.806225 2.453459 1.570636 2.402778 1.578955 0.000000 2.871010 4.001079 1.776483 2.826723 2.885941 4.963760 1.531461 2.325247 2.389354 2.506973 2.904423 0.000000 4.001028 2.871379 2.826667 1.776560 2.886779 4.953017 2.325258 1.531312 2.389489 2.903726 2.507232 1.360449 0.000000 4.028667 3.994242 5.645908 5.632001 1.420348 1.246612 3.649525 3.634991 2.446600 4.759148 4.750988 4.272801 4.265658 0.000000 4.971305 4.940143 6.212370 6.198545 2.400513 2.468589 4.791022 4.778648 3.751677 6.075320 6.068264 5.105037 5.098477 1.508428 0.000000 3.206380 3.203152 5.044107 5.043312 2.106074 2.266143 2.240831 2.239464 1.104600 2.621943 2.620455 3.394937 3.394428 2.487402 3.974643 0.000000 2.943882 4.726103 4.680266 5.514547 4.160003 4.692541 2.204148 3.201392 2.805624 1.102743 2.235103 3.469090 3.910385 4.893991 6.300533 2.590375 0.000000 3.243737 4.947409 3.506840 4.580050 4.627112 5.871274 2.217406 3.227767 3.374927 1.100892 2.252283 2.706226 3.262952 5.729004 6.966446 3.709360 1.790400 0.000000 4.948333 3.243748 4.583641 3.508081 4.628258 5.854019 3.228969 2.217917 3.375243 2.252767 1.100896 3.265632 2.707880 5.719030 6.957618 3.707864 3.009715 2.445859 0.000000 4.724069 2.944577 5.514891 4.681119 4.158830 4.669346 3.199774 2.204173 2.803716 2.234580 1.102757 3.910273 3.469238 4.880224 6.288555 2.586269 2.393013 3.009797 1.790473 0.000000 4.969510 4.961246 5.619418 5.616634 2.415095 3.338075 4.714932 4.711768 3.865395 6.112171 6.110417 4.705432 4.704032 2.165020 1.098616 4.367852 6.508604 6.893662 6.892187 6.504588 0.000000 5.065505 5.946216 6.679085 7.118389 3.145137 2.805613 5.273113 5.624385 4.410732 6.596098 6.796380 5.722701 5.921871 2.143027 1.103722 4.521577 6.703004 7.464867 7.738784 6.998024 1.802188 0.000000 5.977523 5.014146 7.115154 6.637473 3.142870 2.806611 5.629523 5.245959 4.406063 6.796129 6.577024 5.912841 5.696064 2.142668 1.103792 4.523874 7.008590 7.737773 7.439349 6.682554 1.802054 1.777643 0.000000 C9H8Cl4O2 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 0 281.9070999999999 AuxInfo=1/0/N:15,10,11,14,12,13,9,7,8,3,4,1,2,6,5/E:(2,3)(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,14.1/rA:23ClClClClOO1CCCCCC3C3C3CHHHHHHHH/rB:;;;;;s1;s2;s5s7s8;s7;s8s10;s3s7;s4s8s12;s5s6;s14;s9;s10;s10;s11;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4180476 0.3676478 0.2696692 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= 7503 NPrTT= 35846 LenC2= 6595 LenP2D= 20536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.27D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 191 191 191 191 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2337.19641414283 -2337.13464865552 0.061765487305 -2337.32038377165 -0.185735116122 -2337.22283760979 0.097546161860 -2337.43178111602 -0.208943506235 -2337.43999154376 -0.008210427744 -2337.44119028141 -0.001198737643 -2337.44130149599 -0.000111214578 -2337.44130675913 -0.000005263147 -2337.44159833515 -0.000291576016 -2337.44159822113 0.000000114014 -2337.44159825399 -0.000000032853 -2337.44159874888 -0.000000494892 -2337.44159877521 -0.000000026331 -2337.44159877679 -0.000000001579 -2337.44159877684 -0.000000000047 -2337.44159877687 -0.000000000036 -2337.44159877684 0.000000000033 -2337.44159878 18 2.330020787075e+03 -8.634341543623e+03 2.416328818625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153655. IVT= 138904 IEndB= 138904 NGot= 402653184 MDV= 208439730 LenX= 208439730 LenY= 208400085 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021898. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.27D-14 1.39D-09 XBig12= 2.48D+02 9.10D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.27D-14 1.39D-09 XBig12= 7.95D+01 3.37D+00. 69 vectors produced by pass 2 Test12= 1.27D-14 1.39D-09 XBig12= 7.30D-01 2.12D-01. 69 vectors produced by pass 3 Test12= 1.27D-14 1.39D-09 XBig12= 1.02D-03 3.92D-03. 63 vectors produced by pass 4 Test12= 1.27D-14 1.39D-09 XBig12= 2.43D-07 5.03D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.39D-09 XBig12= 1.60D-11 5.92D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.39D-09 XBig12= 2.88D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.759 0.652 153.170 6.170 -0.068 113.682 218.733 2.225 291.522 33.544 -0.206 188.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.800S 2018-03-28T03:44:42.000+02:00 -100.73447 -100.73447 -100.71303 -100.71297 -18.82510 -18.77801 -10.04864 -10.01274 -10.01267 -10.00123 -9.99364 -9.99314 -9.94140 -9.94134 -9.91758 -9.21324 -9.21321 -9.19190 -9.19182 -7.03943 -7.03942 -7.02526 -7.02525 -7.02434 -7.02433 -7.01793 -7.01786 -7.00378 -7.00372 -7.00358 -7.00351 -1.02842 -0.95633 -0.88596 -0.81634 -0.81399 -0.78672 -0.76319 -0.71638 -0.70550 -0.66006 -0.65854 -0.56822 -0.56554 -0.53432 -0.49468 -0.48066 -0.46020 -0.45005 -0.43298 -0.43109 -0.41805 -0.40797 -0.40683 -0.38714 -0.38183 -0.36983 -0.36911 -0.35570 -0.34641 -0.34163 -0.33275 -0.32276 -0.31208 -0.29386 -0.29088 -0.28381 -0.28218 -0.27489 -0.27407 -0.26002 -0.24878 -0.23123 -0.07817 -0.06773 -0.06114 -0.01671 -0.01225 -0.00516 0.03642 0.06728 0.08219 0.08545 0.09711 0.11367 0.12303 0.12735 0.13279 0.13942 0.15452 0.15523 0.16663 0.18002 0.18150 0.19888 0.21829 0.22248 0.23919 0.24050 0.24917 0.25793 0.27130 0.27224 0.28547 0.29903 0.31859 0.33135 0.34126 0.35803 0.36596 0.36697 0.37981 0.39413 0.39440 0.42292 0.42414 0.43744 0.45509 0.45776 0.48485 0.48799 0.50624 0.52216 0.55003 0.56287 0.58887 0.59131 0.62376 0.64143 0.65521 0.66644 0.67106 0.67973 0.69630 0.69955 0.70884 0.71285 0.74887 0.76437 0.77748 0.81869 0.84806 0.85888 0.87018 0.87151 0.88255 0.91562 0.92631 0.94510 0.98056 0.99776 1.01180 1.01388 1.06312 1.06909 1.08754 1.09976 1.13555 1.19233 1.19673 1.22354 1.25150 1.30350 1.31314 1.41228 1.61905 1.75583 5.82310 5.85166 5.85597 5.86472 5.86671 5.89053 5.89465 5.89634 5.91300 5.91429 5.92624 5.93854 8.69189 8.82801 8.91804 8.94205 22.33673 22.35385 22.49705 22.54729 22.55855 22.59348 22.60229 22.62869 22.68084 41.49626 41.52120 217.57800 217.74026 217.83912 217.87631 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 Cl Cl Cl Cl O O C C C C C C C C C H H H H H H H H 0.012997 0.013210 0.045891 0.045824 -0.244669 -0.232111 -0.226017 -0.224849 -0.010950 -0.402196 -0.401965 -0.013514 -0.014037 0.305762 -0.762385 0.305224 0.267030 0.250766 0.250871 0.266869 0.263313 0.252396 0.252541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl O O C C C C C C C C C 0.012997 0.013210 0.045891 0.045824 -0.244669 -0.232111 -0.226017 -0.224849 0.294274 0.115600 0.115775 -0.013514 -0.014037 0.305762 0.005865 0.00000 -2.60908005e-01 1.10397081e-03 3.88881252e-01 1.36758864e+02 6.52435630e-01 1.53170036e+02 6.16985064e+00 -6.79390688e-02 1.13682436e+02 -57.5430 -6.8237 -3.1305 -0.0006 0.0018 0.0030 9.7210 18.9617 58.3230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.5385 18.6035 58.3226 64.3479 80.4817 134.5048 142.1087 153.4131 154.0847 180.3084 214.8879 240.1711 247.5978 304.7213 307.8238 351.5298 375.6243 452.5001 498.1741 512.2874 528.8391 563.6277 564.4092 619.1634 622.6466 713.0725 816.8499 822.9268 834.6630 890.1977 940.1863 967.8945 969.6577 1006.2119 1010.7498 1020.3617 1047.6096 1068.4757 1070.3098 1095.5832 1139.1048 1175.2916 1187.8548 1211.3173 1251.1507 1256.2590 1275.5703 1355.2167 1387.8151 1453.9652 1457.6688 1463.6164 1477.3499 1601.2714 1668.7389 3010.7707 3034.0092 3044.0422 3059.5984 3098.0043 3101.8982 3120.4553 3145.5338 1.0535 13.4953 8.7167 3.5582 22.7148 9.3644 13.8497 27.2161 13.1427 7.4140 4.2873 2.4003 11.6981 4.5276 11.8744 10.8424 6.3250 5.2802 5.8054 5.5786 5.1555 4.8327 3.7858 5.4692 8.5700 5.8769 1.9646 2.4862 4.2885 7.7115 3.5459 3.4033 4.3549 2.1806 3.2215 6.9506 1.6191 2.3712 3.1365 4.0344 3.4032 3.2454 1.2217 2.0490 1.4688 1.5825 1.4914 1.2732 1.2250 1.0667 1.0456 1.0793 1.0930 11.9072 10.7894 1.0368 1.0592 1.0624 1.0868 1.0971 1.1065 1.1063 1.1011 0.0021 0.0028 0.0175 0.0087 0.0867 0.0998 0.1648 0.3774 0.1838 0.1420 0.1166 0.0816 0.4225 0.2477 0.6629 0.7894 0.5258 0.6370 0.8489 0.8626 0.8495 0.9045 0.7106 1.2353 1.9576 1.7606 0.7723 0.9920 1.7603 3.6005 1.8468 1.8785 2.4125 1.3008 1.9391 4.2636 1.0470 1.5949 2.1170 2.8531 2.6018 2.6413 1.0156 1.7713 1.3547 1.4715 1.4297 1.3778 1.3901 1.3286 1.3089 1.3623 1.4055 17.9883 17.7021 5.5373 5.7446 5.8004 5.9940 6.2040 6.2725 6.3467 6.4191 1.4062 0.5158 0.8461 3.9017 0.0773 3.4297 0.1643 0.0165 0.9359 5.6121 0.3034 0.8245 0.4076 0.6097 0.0317 1.2706 3.5449 9.5124 12.8714 23.6705 3.2493 0.5423 1.6406 11.8742 28.2967 43.9436 66.7809 14.3122 0.1366 9.9641 2.3662 8.4045 66.7128 75.2426 1.1779 9.7361 10.1881 114.2066 9.1047 74.9498 11.2749 357.1261 0.8929 6.9584 17.5045 19.8202 49.2025 5.3211 58.6018 12.6368 15.1792 4.0131 11.3348 65.1594 188.9880 1.1461 9.6795 17.0787 20.8540 3.4331 0.1493 13.4707 5.7509 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.48 0.36 0.14 -0.48 0.36 -0.14 -0.16 -0.12 0.04 0.16 -0.12 -0.04 -0.09 0.02 0.02 0.10 0.01 -0.02 0.00 -0.21 0.00 0.00 0.67 0.00 -0.06 -0.08 0.01 0.06 -0.08 -0.01 0.00 -0.14 0.00 -0.04 -0.03 0.01 0.04 -0.03 -0.01 -0.03 -0.04 0.00 0.04 -0.04 -0.01 0.00 0.26 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 -0.07 -0.06 0.01 -0.07 0.02 0.00 0.07 0.02 -0.01 0.07 -0.06 -0.01 0.00 -0.07 0.00 0.15 0.25 0.12 -0.15 0.25 -0.12 -0.02 0.00 0.14 -0.02 0.00 0.15 0.16 -0.01 -0.13 0.16 0.01 -0.13 -0.12 0.00 0.03 0.00 0.00 -0.22 -0.02 0.00 0.10 -0.02 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