Gaussian 09 GINC-KIMIK2021 CBGUSER 000190048 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.03379999999987 0 1 AuxInfo=1/0/N:14,9,15,8,7,6,12,5,4,13,11,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3s6;s1s7;s10s11;s2s8;s9;s13s14;s6;s7;s8;s9;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20330.inp" -scrdir="/scratch/" chk=000190048.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 000190048 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 11 13 10 23 5 6 7 8 9 10 16 11 17 13 18 14 19 12 12 20 15 15 21 22 1.7278 1.7264 1.3693 0.991 1.4822 1.3972 1.4084 1.4034 1.4041 1.4063 1.0889 1.3927 1.0893 1.3954 1.0907 1.3981 1.0902 1.4029 1.3956 1.0854 1.3969 1.3983 1.0903 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 8 4 4 10 4 4 11 5 5 13 5 5 14 3 3 6 1 1 7 10 10 11 2 2 8 9 9 15 13 13 14 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 10 16 16 11 17 17 13 18 18 14 19 19 6 12 12 7 12 12 11 20 20 8 15 15 15 21 21 14 22 22 112.3719 119.8713 119.6163 120.5124 119.8113 120.0889 120.0998 118.5847 121.8102 119.6022 118.7603 120.3819 120.8562 118.4965 120.7174 120.7849 120.1489 119.8302 120.0201 115.1302 122.3965 122.4733 118.776 118.3623 122.8617 116.8074 121.9605 121.2321 118.7984 118.8915 122.3102 120.4582 119.8521 119.6897 118.4859 120.673 120.8411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 5 5 18 18 5 5 19 19 3 3 6 6 1 1 7 7 2 2 8 8 9 9 21 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 12 8 9 8 9 10 16 10 16 11 17 11 17 13 18 13 18 14 19 14 19 3 12 3 12 1 12 1 12 2 15 2 15 15 21 15 21 11 20 11 20 10 20 10 20 14 22 14 22 13 22 13 22 -179.6465 0.4355 123.3045 -56.7258 -56.7702 123.1995 -179.9943 -0.6134 0.0811 179.462 -179.9051 -0.3566 0.0197 179.5682 -179.942 -0.3373 0.0883 179.6931 -179.8377 -0.1689 0.1319 179.8007 179.964 -0.118 0.5691 -179.513 179.9097 -0.0923 0.3635 -179.6386 179.8467 -0.2151 0.2422 -179.8195 -0.2341 179.8028 -179.9023 0.1345 179.9617 -0.0593 0.0496 -179.9714 -179.9442 0.0766 0.0578 -179.9214 -179.9458 0.0495 0.116 -179.8887 0.1114 -179.8839 -179.9254 0.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 6555 NPrTT= 32722 LenC2= 5760 LenP2D= 19030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.51D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00709 0.01720 0.01743 0.02027 0.02041 0.02050 0.02055 0.02068 0.02078 0.02092 0.02096 0.02103 0.02106 0.02115 0.02119 0.02123 0.02131 0.02146 0.02154 0.02183 0.13289 0.15973 0.15989 0.15995 0.15999 0.16002 0.16021 0.16635 0.19503 0.21830 0.22409 0.23495 0.23544 0.23770 0.24949 0.24999 0.25017 0.25155 0.25213 0.27380 0.32824 0.34732 0.34771 0.34811 0.34863 0.34907 0.34991 0.35402 0.35766 0.41417 0.41728 0.41893 0.42313 0.44837 0.45239 0.45288 0.45729 0.46149 0.46241 0.46436 0.49333 0.49900 0.52845 RFO step: Lambda=-2.37532849D-07. 1 2 0.00045415 0.00000013 0.00000040 0.00000039 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 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 3.44954 3.45198 2.65064 1.86939 2.82010 2.67690 2.69177 2.68740 2.68668 2.66719 2.06607 2.65106 2.06516 2.65465 2.06704 2.66548 2.06899 2.67673 2.65894 2.06981 2.66046 2.67273 2.06934 2.06635 1.94429 2.10305 2.09884 2.08129 2.10051 2.11310 2.06958 2.09948 2.11805 2.06505 2.07519 2.11013 2.09715 2.08568 2.10478 2.09218 2.10815 2.08836 2.08622 2.03356 2.13531 2.11428 2.07327 2.06309 2.14678 2.04934 2.12535 2.10849 2.07021 2.07488 2.13806 2.10798 2.09302 2.08214 2.05693 2.10850 2.11776 -3.12562 0.00708 2.56531 -0.57766 -0.57765 2.56256 3.13818 -0.04112 -0.00205 3.10183 -3.13939 -0.03815 0.00085 3.10208 3.14022 -0.03707 -0.00002 3.10587 3.14149 -0.03262 -0.00146 3.10762 3.13464 0.00183 0.02963 -3.10318 3.13243 0.00063 0.03088 -3.10091 3.13440 0.00152 0.02824 -3.10464 0.00151 3.13215 -3.10760 0.02303 -3.13266 0.00740 -0.00036 3.13969 -3.13273 0.01039 -0.00088 -3.14095 -3.13433 0.00863 -0.00147 3.14148 -0.00006 3.14017 -3.13076 0.00947 -0.00014 -0.00017 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00005 0.00001 0.00005 0.00001 0.00005 0.00001 0.00003 0.00000 -0.00003 0.00004 0.00003 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 -0.00008 0.00005 -0.00002 -0.00003 0.00003 0.00004 -0.00008 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00062 -0.00064 -0.00019 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00004 0.00006 0.00001 0.00006 0.00003 0.00011 0.00002 0.00002 0.00002 0.00001 0.00013 -0.00003 0.00009 0.00001 0.00000 0.00000 0.00019 0.00007 0.00003 -0.00010 0.00005 0.00002 -0.00006 0.00003 0.00020 -0.00022 0.00018 0.00003 -0.00021 0.00014 0.00005 -0.00018 0.00003 0.00011 -0.00014 -0.00015 0.00011 0.00004 0.00002 0.00012 -0.00014 -0.00002 -0.00002 0.00004 0.00008 0.00008 -0.00016 0.00001 -0.00009 0.00008 0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00129 -0.00133 -0.00123 -0.00127 -0.00005 0.00014 -0.00010 0.00009 -0.00003 0.00014 0.00002 0.00019 -0.00005 0.00018 0.00000 0.00022 -0.00001 0.00021 -0.00005 0.00017 0.00015 0.00011 -0.00005 -0.00008 0.00014 0.00004 -0.00003 -0.00013 0.00014 0.00006 -0.00009 -0.00017 0.00005 0.00018 -0.00017 -0.00004 -0.00008 -0.00011 -0.00005 -0.00008 -0.00013 -0.00010 -0.00003 0.00000 -0.00014 -0.00010 -0.00006 -0.00002 0.00000 -0.00004 -0.00013 -0.00016 -0.00025 -0.00031 0.00005 0.00001 0.00005 -0.00006 0.00003 -0.00003 0.00003 0.00007 0.00004 0.00006 0.00001 0.00005 0.00001 0.00005 -0.00001 -0.00010 0.00000 0.00010 0.00004 -0.00010 0.00001 0.00004 -0.00011 -0.00011 0.00014 -0.00003 0.00012 -0.00010 -0.00002 0.00000 0.00005 -0.00006 0.00013 -0.00003 -0.00011 0.00017 -0.00006 -0.00012 -0.00006 -0.00006 0.00012 0.00007 0.00001 -0.00008 0.00014 0.00011 -0.00025 0.00022 -0.00008 -0.00014 0.00011 0.00014 -0.00025 0.00000 0.00002 -0.00002 0.00017 -0.00011 -0.00006 0.00029 0.00019 0.00102 0.00153 0.00045 0.00096 -0.00009 -0.00017 0.00047 0.00039 0.00024 0.00006 -0.00032 -0.00050 0.00033 -0.00004 -0.00016 -0.00053 -0.00016 -0.00040 0.00034 0.00010 -0.00037 -0.00028 -0.00030 -0.00021 -0.00036 -0.00001 -0.00019 0.00016 -0.00047 -0.00015 -0.00010 0.00022 -0.00020 -0.00040 0.00003 -0.00017 0.00005 0.00028 -0.00005 0.00018 0.00054 0.00031 0.00020 -0.00003 0.00060 0.00028 0.00028 -0.00003 -0.00010 0.00021 0.00010 0.00041 -0.00087 -0.00095 -0.00015 -0.00004 -0.00001 -0.00011 0.00001 -0.00007 -0.00001 0.00014 0.00004 0.00012 0.00003 0.00016 0.00004 0.00007 0.00000 -0.00009 0.00013 0.00007 0.00013 -0.00009 0.00001 0.00005 0.00007 -0.00004 0.00017 -0.00012 0.00017 -0.00008 -0.00009 0.00003 0.00025 -0.00028 0.00031 0.00000 -0.00032 0.00031 -0.00002 -0.00030 -0.00003 0.00005 -0.00002 -0.00009 0.00012 -0.00003 0.00015 0.00023 -0.00039 0.00020 -0.00010 -0.00011 0.00019 0.00022 -0.00041 0.00001 -0.00008 0.00006 0.00021 -0.00013 -0.00008 0.00029 0.00023 -0.00026 0.00020 -0.00078 -0.00031 -0.00014 -0.00003 0.00037 0.00048 0.00021 0.00020 -0.00030 -0.00031 0.00029 0.00014 -0.00017 -0.00031 -0.00017 -0.00019 0.00029 0.00027 -0.00023 -0.00017 -0.00035 -0.00029 -0.00021 0.00003 -0.00021 0.00003 -0.00033 -0.00009 -0.00019 0.00005 -0.00015 -0.00022 -0.00013 -0.00021 -0.00004 0.00017 -0.00010 0.00010 0.00041 0.00021 0.00017 -0.00003 0.00046 0.00018 0.00022 -0.00006 -0.00010 0.00018 -0.00003 0.00025 3.44867 3.45103 2.65049 1.86935 2.82009 2.67679 2.69178 2.68733 2.68667 2.66733 2.06612 2.65118 2.06520 2.65481 2.06707 2.66555 2.06899 2.67663 2.65907 2.06988 2.66059 2.67264 2.06934 2.06639 1.94437 2.10301 2.09901 2.08116 2.10068 2.11301 2.06949 2.09952 2.11831 2.06477 2.07551 2.11014 2.09684 2.08599 2.10476 2.09188 2.10812 2.08841 2.08620 2.03348 2.13543 2.11424 2.07343 2.06333 2.14639 2.04954 2.12526 2.10839 2.07040 2.07510 2.13765 2.10799 2.09294 2.08220 2.05714 2.10837 2.11768 -3.12533 0.00731 2.56505 -0.57745 -0.57843 2.56225 3.13804 -0.04115 -0.00169 3.10231 -3.13918 -0.03795 0.00055 3.10178 3.14051 -0.03692 -0.00019 3.10556 3.14131 -0.03281 -0.00117 3.10789 3.13442 0.00166 0.02928 -3.10347 3.13222 0.00066 0.03067 -3.10088 3.13407 0.00143 0.02805 -3.10459 0.00137 3.13193 -3.10774 0.02282 -3.13269 0.00756 -0.00046 3.13979 -3.13232 0.01060 -0.00071 -3.14098 -3.13386 0.00881 -0.00125 3.14143 -0.00016 3.14034 -3.13079 0.00972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000030 0.001978 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.934958e-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 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 11 13 10 23 5 6 7 8 9 10 16 11 17 13 18 14 19 12 12 20 15 15 21 22 1.8254 1.8267 1.4027 0.9892 1.4923 1.4166 1.4244 1.4221 1.4217 1.4114 1.0933 1.4029 1.0928 1.4048 1.0938 1.4105 1.0949 1.4165 1.4071 1.0953 1.4079 1.4143 1.095 1.0935 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 5 5 6 4 4 8 4 4 10 4 4 11 5 5 13 5 5 14 3 3 6 1 1 7 10 10 11 2 2 8 9 9 15 13 13 14 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 10 16 16 11 17 17 13 18 18 14 19 19 6 12 12 7 12 12 11 20 20 8 15 15 15 21 21 14 22 22 111.3998 120.4961 120.2548 119.2491 120.3502 121.0714 118.5783 120.2916 121.3555 118.3188 118.8998 120.9017 120.1579 119.5004 120.5948 119.8732 120.7879 119.6542 119.5319 116.5147 122.344 121.1393 118.7896 118.2064 123.0016 117.4185 121.7739 120.8076 118.6145 118.882 122.5017 120.7781 119.921 119.298 117.8535 120.808 121.3384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 5 5 18 18 5 5 19 19 3 3 6 6 1 1 7 7 2 2 8 8 9 9 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 6 12 8 9 8 9 10 16 10 16 11 17 11 17 13 18 13 18 14 19 14 19 3 12 3 12 1 12 1 12 2 15 2 15 15 21 15 21 11 20 11 20 10 20 10 20 14 22 14 22 13 22 13 -179.0849 0.4054 146.9816 -33.0974 -33.097 146.824 179.8044 -2.3562 -0.1177 177.7217 -179.8738 -2.186 0.0485 177.7363 179.9216 -2.1237 -0.0014 177.9533 179.994 -1.869 -0.0836 178.0534 179.6018 0.1049 1.6977 -177.7993 179.4749 0.0364 1.7695 -177.6691 179.5876 0.087 1.6179 -177.8828 0.0868 179.4589 -178.0525 1.3196 -179.4881 0.4238 -0.0209 179.8911 -179.492 0.5952 -0.0503 -179.9632 -179.5837 0.4944 -0.0843 179.9938 -0.0032 179.9183 -179.3792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.03379999999987 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 0.74381 1.22405 0.97435 1.00992 1.08690 0.92804 1.80010 1.78856 1.80033 0.22712 0.22801 0.22764 0.89433 0.74810 0.89138 0.88213 0.64783 0.91852 0.74381 1.22405 0.97431 1.00998 1.08679 0.92629 1.79645 1.79434 1.79825 0.22737 0.22771 0.22769 0.84843 0.81972 0.86619 0.80378 0.77324 0.86919 1.13226 0.85947 0.94719 0.88985 1.02425 1.16705 1.28185 0.22347 0.40333 0.49626 1.17434 0.81385 0.75753 0.41864 0.91697 0.90750 0.79018 -0.14363 -0.18721 0.14426 1.17433 0.81384 0.75699 0.42670 0.91364 0.88471 0.81900 -0.13874 -0.07839 0.06841 1.17428 0.81399 0.74551 0.56219 0.90099 0.92588 0.82832 0.15352 0.23029 0.23287 1.17429 0.81397 0.74410 0.54536 0.90596 0.91442 0.83030 0.06562 0.20296 0.22920 1.17433 0.81394 0.74900 0.53964 0.90652 0.89613 0.83565 0.01461 0.23087 0.21919 1.17435 0.81400 0.75163 0.54609 0.93091 0.87829 0.82222 0.10536 0.18409 0.21310 1.17444 0.81398 0.78017 0.28092 0.91606 0.82839 0.80224 -0.08519 -0.02831 0.15531 1.17439 0.81392 0.75531 0.59983 0.94364 0.81833 0.83155 -0.02865 -0.03365 0.19771 1.17424 0.81409 0.74024 0.53694 0.93407 0.88811 0.84682 0.18772 0.09105 0.22224 1.17438 0.81393 0.75463 0.60802 0.90884 0.85128 0.83587 -0.01211 0.03942 0.15495 1.17439 0.81411 0.75702 0.50844 0.92621 0.88222 0.81052 -0.02339 0.15625 0.19303 1.17435 0.81407 0.75268 0.51825 0.95104 0.86396 0.81639 0.16489 0.04664 0.13600 0.51154 0.20729 0.51276 0.21149 0.51270 0.21091 0.51674 0.22662 0.51336 0.22948 0.51748 0.24610 0.51389 0.22744 0.48205 0.15734 1.6697 -1.8368 -0.4679 2.5260 -85.6856 -102.1518 -103.4222 0.6716 6.7507 3.1328 11.4010 -5.0653 -6.3357 0.6716 6.7507 3.1328 107.7625 -80.3724 -7.6869 -10.0448 -78.3167 0.6938 5.8009 -27.5383 -9.9978 -2.4712 -4350.3136 -1395.7602 -475.2730 -133.9137 383.6481 -57.1187 60.5794 224.3100 44.7622 -1075.7896 -935.7045 -302.0435 18.2376 88.8796 -20.9234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:14,9,15,8,7,6,12,5,4,13,11,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3s6;s1s7;s10s11;s2s8;s9;s13s14;s6;s7;s8;s9;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.721372 0.000000 5.251425 8.853065 0.000000 4.114295 5.310263 3.703501 0.000000 5.312104 4.117397 4.917675 1.492334 0.000000 4.619944 6.512084 2.393148 1.416556 2.525726 0.000000 2.786898 5.563713 4.225656 1.424425 2.529450 2.451005 0.000000 5.573664 2.787147 6.114904 2.528668 1.422113 3.753870 3.011093 0.000000 6.520861 4.620753 5.236109 2.537403 1.421728 3.025757 3.764422 2.445008 0.000000 4.092970 7.690760 1.402657 2.452688 3.821112 1.411416 2.824565 4.933228 4.410536 0.000000 1.825416 6.905047 3.721229 2.434859 3.805736 2.794561 1.402881 4.386296 4.923753 2.412816 0.000000 2.782066 7.886537 2.469759 2.858431 4.350763 2.462952 2.469436 5.216674 5.227415 1.416462 1.407050 0.000000 6.915317 1.826711 7.293827 3.811485 2.441992 4.919743 4.388258 1.404780 2.794085 6.197912 5.776546 6.586106 0.000000 7.701229 4.102502 6.594414 3.832851 2.462476 4.410167 4.943035 2.824241 1.410511 5.807643 6.201844 6.606197 2.417239 0.000000 7.892567 2.793432 7.533742 4.354319 2.861989 5.219720 5.217345 2.465931 2.455934 6.598927 6.582893 7.212746 1.407853 1.414347 0.000000 5.712319 6.704881 2.573150 2.194026 2.765683 1.093319 3.453303 4.068511 2.784596 2.156731 3.886973 3.437636 5.018679 4.075057 5.057770 0.000000 2.906021 4.962845 5.318036 2.195947 2.760351 3.448717 1.092837 2.758914 4.064784 3.916757 2.168595 3.450009 4.043894 5.028802 5.041191 4.372179 0.000000 4.971745 2.899623 6.286123 2.755035 2.191415 4.053984 2.752708 1.093829 3.444531 5.017842 4.039390 5.038231 2.168079 3.917485 3.447187 4.572577 2.285741 0.000000 6.688648 5.715266 4.663214 2.753324 2.181817 2.759935 4.058344 3.439359 1.094861 4.050696 4.998726 5.040075 3.888565 2.170407 3.442048 2.302235 4.565397 4.356097 0.000000 2.908552 8.914873 2.755368 3.953641 5.445965 3.462852 3.456486 6.283785 6.300259 2.199984 2.181302 1.095298 7.663301 7.687557 8.307926 4.347623 4.344470 6.039057 6.051574 0.000000 8.631581 4.964667 7.081054 4.710443 3.452108 5.080922 5.887186 3.919254 2.174752 6.453958 7.083674 7.367590 3.411769 1.095045 2.171472 4.574554 6.033482 5.012522 2.496488 8.424281 0.000000 8.920332 2.925713 8.577993 5.447709 3.955395 6.290427 6.282726 3.453140 3.452606 7.678284 7.658604 8.306127 2.180504 2.191968 1.093463 6.066744 6.040486 4.342366 4.351666 9.401279 2.519015 0.000000 5.201020 9.631696 0.989238 4.436228 5.752162 3.240271 4.709654 6.892582 6.161817 1.989626 3.926286 2.536449 8.129313 7.537554 8.443769 3.547391 5.785214 6.959160 5.603460 2.401188 8.044323 9.501202 0.000000 0.7326702 0.2329959 0.1830319 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= 172 172 172 172 172 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 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= 6555 NPrTT= 32722 LenC2= 5731 LenP2D= 18885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.26056060865 -1456.31787780522 -0.057317196572 -1456.48901842557 -0.171140620350 -1456.48946767104 -0.000449245465 -1456.53066406457 -0.041196393533 -1456.53120155485 -0.000537490276 -1456.53129327516 -0.000091720316 -1456.53131164872 -0.000018373556 -1456.53131461158 -0.000002962860 -1456.53140039206 -0.000085780481 -1456.53140040935 -0.000000017293 -1456.53140047094 -0.000000061588 -1456.53140065770 -0.000000186762 -1456.53140066445 -0.000000006747 -1456.53140066473 -0.000000000276 -1456.53140066475 -0.000000000025 -1456.53140066480 -0.000000000047 -1456.53140066 17 1.452116814834e+03 -5.557128481023e+03 1.587635371602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.56900600e-01 -7.22671337e-01 -1.84094006e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018833060 0.038204923 -0.014830268 -0.027265859 0.030154694 0.021586220 0.018836928 -0.019103811 0.009696127 -0.008592255 0.000577142 -0.000821872 0.009843152 0.000958970 0.000120438 0.003209655 -0.001043021 -0.001772376 -0.005219341 0.002849806 0.001269427 0.001643956 0.003325647 -0.000872282 0.003021468 -0.007726683 -0.002401823 -0.006358821 0.000591837 -0.001410328 -0.009251406 -0.017343708 0.007038879 -0.003356343 -0.003292491 0.001096859 0.013444810 -0.014501805 -0.010808633 -0.003285623 -0.008491464 -0.004933187 -0.007205262 -0.002944638 -0.001668359 -0.000409524 -0.002163277 0.001291566 -0.001052157 0.002030140 -0.001454449 0.000777033 0.001482259 0.001468701 0.002510422 -0.001487829 -0.001630348 0.006626649 0.000789476 0.000185648 -0.001719729 -0.002300199 -0.001743319 -0.003099609 0.000311885 0.000334716 -0.001931205 -0.000877854 0.000258664 0.038204923 0.009751086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1456.54472752827 -1456.54479483396 -0.000067305690 -1456.54479421511 0.000000618849 -1456.54494091513 -0.000146700024 -1456.54494084789 0.000000067238 -1456.54494096631 -0.000000118420 -1456.54494120619 -0.000000239873 -1456.54494121401 -0.000000007825 -1456.54494121439 -0.000000000381 -1456.54494121441 -0.000000000017 -1456.54494121443 -0.000000000020 -1456.54494121 11 1.451276867535e+03 -5.519810697196e+03 1.569400646627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710372 -100.706574 -18.810921 -9.991568 -9.980634 -9.975771 -9.942977 -9.940354 -9.932648 -9.928742 -9.927955 -9.927692 -9.924068 -9.922918 -9.920531 -9.189379 -9.185584 -7.015186 -7.011342 -7.001387 -7.001048 -6.997632 -6.997274 -0.989673 -0.824172 -0.815242 -0.779969 -0.762243 -0.721816 -0.686641 -0.683548 -0.671125 -0.600519 -0.572063 -0.560403 -0.537003 -0.505070 -0.476794 -0.466918 -0.452167 -0.427288 -0.418639 -0.404247 -0.398961 -0.392456 -0.381287 -0.361540 -0.358578 -0.356814 -0.333833 -0.332388 -0.326890 -0.318140 -0.305006 -0.284197 -0.276220 -0.272586 -0.253270 -0.233017 -0.221571 -0.215627 -0.082799 -0.057332 -0.048144 -0.028427 -0.024153 -0.018253 0.016995 0.067707 0.088240 0.098630 0.105553 0.118030 0.119611 0.133517 0.139468 0.160165 0.169897 0.176718 0.187786 0.198513 0.207152 0.211428 0.244733 0.249279 0.266404 0.268249 0.273733 0.278157 0.286927 0.299785 0.316328 0.327403 0.329336 0.342858 0.352287 0.353892 0.357092 0.358970 0.368887 0.372527 0.374619 0.385344 0.386977 0.390960 0.406469 0.422479 0.426213 0.433747 0.436916 0.447610 0.462768 0.476144 0.494523 0.504551 0.520314 0.533647 0.548696 0.576714 0.600588 0.609600 0.616406 0.620090 0.621969 0.646440 0.652683 0.660383 0.672527 0.685833 0.690977 0.699637 0.727087 0.762775 0.789667 0.797223 0.824437 0.855079 0.881162 0.892700 0.919344 0.925548 0.934394 0.958844 0.986408 1.011443 1.032511 1.040872 1.067157 1.111672 1.125791 1.146894 1.200922 1.238231 1.242235 1.280258 1.291885 1.399701 1.442560 1.700560 5.868624 5.872194 5.902295 5.903408 5.904038 5.907804 8.794690 8.827383 22.226606 22.403967 22.500488 22.516055 22.534752 22.612643 22.631892 22.669836 22.679772 22.685937 22.751326 22.775173 41.499757 217.694964 217.732771 137.016878 137.016885 29.116855 15.956933 15.956235 15.956185 15.954599 15.954286 15.953760 15.954836 15.953414 15.955790 15.953380 15.954457 15.953198 21.398114 21.398104 20.479043 20.479096 20.497584 20.497596 20.497525 20.497576 2.581086 1.764162 1.947816 2.300747 2.275604 1.755459 1.946806 1.824666 1.934002 1.573561 1.675196 1.607270 1.783286 1.559338 1.312024 1.205720 1.435975 1.593781 1.516671 1.483447 1.598208 1.625906 1.260911 1.367215 1.437743 1.401774 1.727875 1.658959 1.701808 1.927958 1.636745 1.720743 2.402177 2.385320 1.636906 1.594443 1.485313 1.639483 1.442580 1.477802 1.633804 1.905579 2.554493 2.513438 1.465242 1.739609 1.464744 1.650945 1.492357 1.388794 1.413664 1.365931 1.220291 2.311397 1.280417 1.249223 1.083733 1.425506 1.582605 1.155161 1.517812 1.279893 1.275480 1.187156 1.286490 1.404586 1.618246 1.278181 1.486654 1.521939 1.487111 1.578570 2.080164 1.782304 1.735351 1.797191 1.814354 1.635130 1.983712 2.372354 1.802243 1.826587 2.475468 1.859474 2.057835 2.039088 1.560482 1.998548 1.992235 1.913677 1.990852 1.981597 2.018531 2.449544 2.732239 2.579820 2.542389 2.713452 2.598544 2.461945 2.619557 2.338584 2.729267 2.881731 2.814937 2.988142 3.166655 2.889433 2.460836 2.917147 2.818963 2.591283 2.476129 2.929594 2.780841 2.796915 2.909596 2.830430 2.940105 2.969532 2.953136 2.810294 3.078445 3.057148 3.038269 3.330014 3.488534 2.817101 3.073937 2.705472 2.749057 2.724801 2.731077 3.006332 2.969115 5.072682 16.518740 16.519002 16.573060 16.521280 16.516769 16.581346 34.854949 34.873052 57.409424 57.403817 57.404606 57.407841 57.410782 57.402252 57.400338 57.399823 57.397373 57.396409 57.386000 57.378589 105.845769 561.910440 561.952081 1.451276867535D+03 PT894S 2017-10-23T21:00:33.000+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 O C C C C C C C C C C C C H H H H H H H H -0.021128 -0.017600 -0.424972 0.407574 0.359485 -0.567830 -0.426185 -0.379889 -0.420041 0.362010 -0.072381 -0.435530 -0.129227 -0.198810 -0.238279 0.281168 0.275745 0.276387 0.256640 0.257153 0.236420 0.258671 0.360618 0.00000 -9.97577 -9.94298 -9.94035 -9.93265 -9.92874 -9.92795 -9.92769 -9.92407 -9.92292 -9.92053 -9.18938 -9.18558 -7.01519 -7.01134 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0.89270 0.91934 0.92555 0.93439 0.95884 0.98641 1.01144 1.03251 1.04087 1.06716 1.11167 1.12579 1.14689 1.20092 1.23823 1.24224 1.28026 1.29189 1.39970 1.44256 1.70056 5.86862 5.87219 5.90230 5.90341 5.90404 5.90780 8.79469 8.82738 22.22661 22.40397 22.50049 22.51606 22.53475 22.61264 22.63189 22.66984 22.67977 22.68594 22.75133 22.77517 41.49976 217.69496 217.73277 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71037 -100.70657 -18.81092 -9.99157 -9.98063 -9.97577 -9.94298 -9.94035 -9.93265 -9.92874 -9.92795 -9.92769 -9.92407 -9.92292 -9.92053 -9.18938 -9.18558 -7.01519 -7.01134 -7.00139 -7.00105 -6.99763 -6.99727 -0.98967 -0.82417 -0.81524 -0.77997 -0.76224 -0.72182 -0.68664 -0.68355 -0.67112 -0.60052 -0.57206 -0.56040 -0.53700 -0.50507 -0.47679 -0.46692 -0.45217 -0.42729 -0.41864 -0.40425 -0.39896 -0.39246 -0.38129 -0.36154 -0.35858 -0.35681 -0.33383 -0.33239 -0.32689 -0.31814 -0.30501 -0.28420 -0.27622 -0.27259 -0.25327 -0.23302 -0.22157 -0.21563 -0.08280 -0.05733 -0.04814 -0.02843 -0.02415 -0.01825 0.01699 0.06771 0.08824 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 0.74383 1.22402 0.97467 1.01024 1.08816 0.93198 1.79977 1.78585 1.80188 0.22751 0.22865 0.22790 0.88570 0.70784 0.90662 0.90360 0.64648 0.96876 0.74383 1.22402 0.97463 1.01030 1.08789 0.93071 1.79569 1.79114 1.80069 0.22785 0.22828 0.22796 0.83355 0.77467 0.89172 0.82657 0.74773 0.94575 1.13231 0.85944 0.94906 0.89935 1.01605 1.13461 1.30394 0.22241 0.39628 0.51988 1.17438 0.81387 0.75668 0.44259 0.90717 0.91342 0.77406 -0.13378 -0.25125 0.19433 1.17437 0.81387 0.75622 0.45006 0.90325 0.90319 0.79007 -0.12951 -0.16441 0.14672 1.17429 0.81401 0.74453 0.57730 0.89902 0.93612 0.80753 0.14086 0.20536 0.23604 1.17431 0.81399 0.74465 0.56122 0.90409 0.92454 0.80859 0.05080 0.17914 0.23076 1.17435 0.81396 0.74890 0.55787 0.90234 0.92153 0.80193 -0.01293 0.21338 0.21954 1.17437 0.81403 0.75103 0.56182 0.92691 0.90207 0.78743 0.09536 0.15919 0.22152 1.17447 0.81398 0.77608 0.31479 0.90562 0.81885 0.80061 -0.07928 -0.04415 0.18906 1.17451 0.81392 0.74914 0.65568 0.92720 0.78084 0.82168 -0.04451 -0.05256 0.23324 1.17428 0.81411 0.74199 0.54597 0.93322 0.88546 0.82939 0.18797 0.05453 0.24738 1.17451 0.81393 0.74885 0.66365 0.88568 0.82314 0.82125 -0.02904 -0.00894 0.21437 1.17442 0.81412 0.75609 0.52556 0.91848 0.91081 0.77467 -0.01563 0.13245 0.22538 1.17439 0.81410 0.75419 0.53169 0.95088 0.87834 0.78523 0.16531 -0.00274 0.19063 0.51072 0.22037 0.51139 0.21926 0.51171 0.22000 0.51543 0.23654 0.50869 0.23668 0.51470 0.25042 0.51112 0.22854 0.48322 0.15516 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 O C C C C C C C C C C C C H H H H H H H H -0.063430 -0.062981 -0.433332 0.408528 0.356163 -0.535066 -0.392102 -0.340868 -0.393729 0.329957 -0.059127 -0.414310 -0.107390 -0.216349 -0.242010 0.268903 0.269350 0.268295 0.248032 0.254630 0.234878 0.260344 0.361613 0.00000 6.39390090e-01 -9.66511801e-01 -1.51677393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6252 -2.4566 -0.3855 2.9707 -87.0558 -102.6936 -104.9221 1.6802 5.0371 2.3087 11.1681 -4.4698 -6.6983 1.6802 5.0371 2.3087 115.2684 -104.6495 -3.4843 -14.4149 -95.7362 -0.5880 7.9927 -32.4970 -8.0599 -2.7403 -4532.5168 -1689.9261 -249.4629 -83.1226 228.0989 -6.6676 23.0494 104.7814 0.9220 -1170.7989 -941.7548 -324.3656 4.7351 49.5050 -13.5545 0 -1456.5449412 6.997E-9 7.195E-5 8.3031846,-3.3231799,-4.9800046,1.2491616,3.7449618,1.7164335 C01[X(C12H8Cl2O1)] 0.6393901 -0.9665118 -0.1516774 @ -0.000058786 -0.000132306 0.000008579 0.000101821 -0.000122458 -0.000040235 -0.000003417 0.000004973 -0.000001389 -0.000010692 -0.000012669 0.000030890 0.000012370 0.000052685 -0.000002912 -0.000083326 0.000052064 -0.000021324 -0.000001340 -0.000095374 0.000006617 0.000045123 -0.000107954 -0.000044814 0.000028140 -0.000021698 0.000009839 0.000109073 -0.000006053 -0.000001463 0.000132221 0.000276831 -0.000048380 -0.000107377 -0.000092253 0.000011847 -0.000205924 0.000253278 0.000094774 -0.000071300 0.000015928 0.000028775 0.000094046 -0.000072307 -0.000037748 0.000017578 -0.000022672 -0.000000708 0.000009340 0.000012507 -0.000009396 -0.000007640 0.000011793 0.000006535 0.000000122 -0.000000266 0.000006632 0.000029588 0.000004282 -0.000006283 -0.000000730 -0.000001968 -0.000002660 -0.000016071 0.000002393 0.000009959 -0.000012819 0.000001244 0.000002865 231.03379999999987 AuxInfo=1/0/N:14,9,15,8,7,6,12,5,4,13,11,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3s6;s1s7;s10s11;s2s8;s9;s13s14;s6;s7;s8;s9;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000190048 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.03379999999987 0 1 AuxInfo=1/0/N:14,9,15,8,7,6,12,5,4,13,11,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3s6;s1s7;s10s11;s2s8;s9;s13s14;s6;s7;s8;s9;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20791.inp" -scrdir="/scratch/" chk=000190048-Freq.chk nprocshared=4 mem=7GB #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 000190048 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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| 0.000270 0.000072 0.010754 0.003299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.658772e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.5881768564 182 416 182 61 61 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 0 231.03379999999987 AuxInfo=1/0/N:14,9,15,8,7,6,12,5,4,13,11,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3s6;s1s7;s10s11;s2s8;s9;s13s14;s6;s7;s8;s9;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.721372 0.000000 5.251425 8.853066 0.000000 4.114295 5.310263 3.703501 0.000000 5.312104 4.117397 4.917675 1.492333 0.000000 4.619945 6.512085 2.393147 1.416557 2.525726 0.000000 2.786898 5.563714 4.225655 1.424425 2.529450 2.451005 0.000000 5.573664 2.787147 6.114904 2.528668 1.422113 3.753871 3.011093 0.000000 6.520861 4.620753 5.236109 2.537403 1.421729 3.025758 3.764423 2.445009 0.000000 4.092971 7.690761 1.402656 2.452689 3.821113 1.411417 2.824565 4.933229 4.410536 0.000000 1.825417 6.905048 3.721229 2.434859 3.805735 2.794561 1.402881 4.386296 4.923753 2.412817 0.000000 2.782067 7.886538 2.469758 2.858431 4.350762 2.462952 2.469436 5.216674 5.227416 1.416462 1.407051 0.000000 6.915317 1.826711 7.293827 3.811484 2.441991 4.919743 4.388258 1.404780 2.794085 6.197912 5.776546 6.586106 0.000000 7.701230 4.102503 6.594414 3.832851 2.462477 4.410168 4.943036 2.824241 1.410511 5.807644 6.201844 6.606197 2.417240 0.000000 7.892567 2.793432 7.533742 4.354319 2.861989 5.219721 5.217345 2.465931 2.455934 6.598928 6.582893 7.212746 1.407854 1.414347 0.000000 5.712319 6.704882 2.573149 2.194026 2.765683 1.093318 3.453303 4.068512 2.784596 2.156731 3.886973 3.437636 5.018679 4.075057 5.057771 0.000000 2.906021 4.962846 5.318037 2.195947 2.760351 3.448718 1.092838 2.758914 4.064784 3.916758 2.168595 3.450010 4.043894 5.028802 5.041192 4.372179 0.000000 4.971746 2.899623 6.286123 2.755035 2.191416 4.053985 2.752709 1.093829 3.444531 5.017843 4.039390 5.038232 2.168079 3.917486 3.447187 4.572578 2.285741 0.000000 6.688648 5.715267 4.663214 2.753324 2.181817 2.759935 4.058344 3.439359 1.094861 4.050697 4.998726 5.040075 3.888565 2.170408 3.442048 2.302235 4.565398 4.356097 0.000000 2.908553 8.914874 2.755368 3.953642 5.445965 3.462852 3.456486 6.283785 6.300259 2.199984 2.181302 1.095298 7.663301 7.687558 8.307926 4.347623 4.344471 6.039058 6.051574 0.000000 8.631581 4.964668 7.081054 4.710443 3.452108 5.080923 5.887186 3.919254 2.174751 6.453958 7.083674 7.367590 3.411769 1.095045 2.171472 4.574555 6.033482 5.012523 2.496489 8.424281 0.000000 8.920333 2.925713 8.577993 5.447709 3.955396 6.290427 6.282726 3.453140 3.452606 7.678284 7.658604 8.306127 2.180504 2.191967 1.093463 6.066744 6.040486 4.342366 4.351666 9.401279 2.519015 0.000000 5.201020 9.631697 0.989238 4.436229 5.752162 3.240271 4.709654 6.892583 6.161818 1.989625 3.926286 2.536449 8.129313 7.537554 8.443770 3.547391 5.785215 6.959161 5.603461 2.401188 8.044323 9.501203 0.000000 C12H8Cl2O 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 0 231.03379999999987 AuxInfo=1/0/N:14,9,15,8,7,6,12,5,4,13,11,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3s6;s1s7;s10s11;s2s8;s9;s13s14;s6;s7;s8;s9;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7326701 0.2329959 0.1830318 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= 6555 NPrTT= 32722 LenC2= 5731 LenP2D= 18885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.30347293483 -1456.34860209371 -0.045129158880 -1456.50910947694 -0.160507383229 -1456.50103618552 0.008073291420 -1456.54023751939 -0.039201333871 -1456.54464535594 -0.004407836554 -1456.54476492578 -0.000119569842 -1456.54478568743 -0.000020761644 -1456.54478828565 -0.000002598218 -1456.54492639827 -0.000138112621 -1456.54492633625 0.000000062016 -1456.54492651147 -0.000000175214 -1456.54492670540 -0.000000193936 -1456.54492672299 -0.000000017588 -1456.54492672371 -0.000000000718 -1456.54492672375 -0.000000000042 -1456.54492672378 -0.000000000030 -1456.54492672378 -0.000000000003 -1456.54492672 18 1.451276886985e+03 -5.519810588962e+03 1.569400598396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740742. 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= 16653 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= 1.03D-14 1.39D-09 XBig12= 5.04D+02 1.28D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 7.05D+01 1.83D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 7.24D-01 1.19D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.01D-03 3.31D-03. 62 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.83D-07 3.98D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 3.11D-11 6.98D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 6.56D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.122 0.517 169.848 6.209 -5.603 67.630 409.313 7.782 360.480 14.926 -13.774 107.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1118S 2017-10-23T21:05:20.000+02:00 -100.71037 -100.70658 -18.81092 -9.99157 -9.98063 -9.97577 -9.94297 -9.94036 -9.93264 -9.92874 -9.92796 -9.92769 -9.92407 -9.92292 -9.92053 -9.18938 -9.18559 -7.01519 -7.01134 -7.00139 -7.00105 -6.99763 -6.99728 -0.98967 -0.82417 -0.81524 -0.77997 -0.76224 -0.72182 -0.68664 -0.68355 -0.67112 -0.60052 -0.57206 -0.56040 -0.53700 -0.50507 -0.47679 -0.46692 -0.45217 -0.42729 -0.41864 -0.40425 -0.39896 -0.39246 -0.38128 -0.36154 -0.35858 -0.35681 -0.33383 -0.33239 -0.32689 -0.31814 -0.30501 -0.28420 -0.27622 -0.27259 -0.25327 -0.23302 -0.22157 -0.21563 -0.08280 -0.05733 -0.04814 -0.02843 -0.02415 -0.01825 0.01700 0.06771 0.08824 0.09863 0.10555 0.11803 0.11961 0.13352 0.13947 0.16017 0.16990 0.17671 0.18778 0.19851 0.20715 0.21143 0.24474 0.24927 0.26641 0.26825 0.27373 0.27815 0.28693 0.29978 0.31631 0.32739 0.32934 0.34285 0.35229 0.35389 0.35708 0.35898 0.36889 0.37254 0.37461 0.38535 0.38697 0.39095 0.40647 0.42248 0.42622 0.43376 0.43693 0.44762 0.46277 0.47616 0.49453 0.50454 0.52031 0.53365 0.54869 0.57672 0.60059 0.60960 0.61639 0.62009 0.62196 0.64643 0.65268 0.66039 0.67252 0.68584 0.69097 0.69964 0.72708 0.76277 0.78966 0.79723 0.82443 0.85508 0.88116 0.89270 0.91934 0.92555 0.93439 0.95885 0.98640 1.01144 1.03251 1.04088 1.06716 1.11167 1.12577 1.14689 1.20092 1.23823 1.24223 1.28025 1.29189 1.39970 1.44256 1.70056 5.86861 5.87219 5.90229 5.90340 5.90403 5.90780 8.79468 8.82737 22.22661 22.40397 22.50049 22.51605 22.53475 22.61264 22.63189 22.66983 22.67977 22.68594 22.75133 22.77517 41.49976 217.69496 217.73277 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 O C C C C C C C C C C C C H H H H H H H H -0.063430 -0.062982 -0.433336 0.408611 0.356170 -0.535072 -0.392089 -0.340876 -0.393708 0.329973 -0.059169 -0.414333 -0.107385 -0.216328 -0.242031 0.268900 0.269322 0.268286 0.248026 0.254626 0.234867 0.260349 0.361610 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 O C C C C C C C C C C C C -0.063430 -0.062982 -0.071726 0.408611 0.356170 -0.266172 -0.122766 -0.072591 -0.145682 0.329973 -0.059169 -0.159708 -0.107385 0.018540 0.018318 0.00000 -6.37388289e-01 -9.70943927e-01 1.30391126e-01 2.34122129e+02 5.17162666e-01 1.69848356e+02 6.20858083e+00 -5.60298001e+00 6.76295218e+01 -7.2985 -3.8772 -0.0030 -0.0026 -0.0017 3.8001 34.0746 72.4718 75.8082 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 34.0464 72.4683 75.8033 173.4943 182.9578 203.1386 208.1312 229.6349 247.2804 305.0173 347.0201 356.3014 395.4625 406.1878 430.9628 473.5121 515.4903 542.5625 557.6568 609.5958 630.8543 680.9518 688.2542 696.0545 789.6676 807.4912 825.5796 858.7862 880.5553 891.3029 905.3844 913.6834 976.7958 979.4900 984.7202 1060.7700 1077.9940 1095.4852 1102.0153 1147.2343 1182.0094 1207.5596 1272.7588 1282.9456 1311.5293 1364.1483 1377.8470 1414.5726 1437.8499 1458.6980 1487.9672 1563.0583 1577.4102 1606.8219 1625.2190 3139.2466 3149.5831 3157.9419 3164.2522 3171.4341 3174.6952 3178.3509 3585.7160 8.2618 7.2211 7.6313 7.5473 5.3606 7.4057 8.1006 4.1272 4.5813 7.8245 5.9523 1.1245 10.2755 7.1371 3.1698 4.1408 6.8744 5.1013 4.8109 4.1472 7.4805 2.9014 4.5219 2.1124 1.4340 8.2795 1.5273 1.4742 1.4440 1.5216 1.8211 3.5849 1.6724 3.8046 4.4771 2.7319 1.8298 1.5689 1.6266 1.3263 1.0946 1.7707 1.2516 1.4201 2.7948 4.9919 8.4502 3.3280 3.2182 2.6871 3.3076 5.9268 7.2162 6.7404 6.7789 1.0870 1.0931 1.0938 1.0925 1.0915 1.0930 1.0979 1.0662 0.0056 0.0223 0.0258 0.1338 0.1057 0.1801 0.2067 0.1282 0.1651 0.4289 0.4223 0.0841 0.9468 0.6938 0.3469 0.5470 1.0763 0.8848 0.8815 0.9080 1.7540 0.7927 1.2620 0.6030 0.5269 3.1807 0.6133 0.6406 0.6597 0.7122 0.8795 1.7633 0.9402 2.1506 2.5578 1.8112 1.2528 1.1093 1.1639 1.0285 0.9011 1.5213 1.1945 1.3772 2.8325 5.4731 9.4519 3.9236 3.9200 3.3687 4.3147 8.5314 10.5791 10.2535 10.5495 6.3114 6.3889 6.4270 6.4451 6.4685 6.4903 6.5345 8.0767 0.0885 0.7261 0.4068 0.4591 0.0883 1.8390 1.3000 0.8438 1.5243 5.3023 0.7109 144.0219 7.2119 8.8552 1.1001 12.0817 1.3326 2.9733 1.8509 4.0240 7.8664 26.9108 55.5894 12.4852 62.7365 74.4785 32.7515 28.8383 19.2612 2.3451 7.5302 22.8391 1.7782 1.7277 8.2442 54.1291 11.6105 11.2110 44.2356 194.0114 0.8788 12.7153 18.2004 3.3917 18.5144 7.6501 20.9551 13.9429 59.1220 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