Gaussian 09 GINC-KIMIK2028 CBGUSER 000238751 EM64L-G09RevD.01 11-Jan-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 268.48609999999985 0 1 AuxInfo=1/0/N:9,12,8,14,16,7,13,11,15,10,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:22ClClClNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4;s7;s7;s4s5;s1s8;s9;s2s11s12;s10;s3s6s14;s5s6;s4;s8;s9;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18706.inp" -scrdir="/scratch/" chk=000238751.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 000238751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 14 14 16 11 13 15 7 10 17 10 16 15 16 8 9 11 18 12 19 14 13 13 20 15 21 22 1.7155 1.7109 1.7162 1.4289 1.3946 1.0264 1.3777 1.3624 1.3632 1.3646 1.4153 1.406 1.3922 1.0898 1.395 1.0965 1.4271 1.4003 1.3982 1.093 1.3935 1.0858 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 15 4 4 8 7 7 11 7 7 12 4 4 5 1 1 8 9 9 13 2 2 11 10 10 15 3 3 6 5 5 6 4 4 4 5 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 16 16 16 10 17 17 16 16 8 9 9 11 18 18 12 19 19 5 14 14 8 13 13 13 20 20 11 12 12 15 21 21 6 14 14 6 22 22 128.9688 115.3916 115.6395 117.4328 116.1048 115.3493 124.5194 120.1313 119.0253 121.4118 119.5629 119.8844 121.1219 118.9937 121.0686 118.2464 120.6849 119.2666 119.8102 120.9233 120.1933 119.9381 119.8687 120.1969 119.9607 119.8424 116.7579 122.1136 121.1286 117.0738 119.4171 123.5091 125.5104 117.1063 117.3833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 17 7 7 17 17 16 16 10 10 16 16 15 15 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 4 4 5 5 1 1 8 8 9 9 20 20 10 10 21 21 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 10 10 10 10 10 10 16 16 15 15 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 8 9 8 9 5 14 5 14 4 14 6 22 3 14 5 22 11 18 11 18 12 19 12 19 1 13 1 13 13 20 13 20 15 21 15 21 2 12 2 12 2 11 2 11 3 6 3 6 -179.9704 0.0346 0.0126 -179.9824 -0.0072 179.9944 -179.9902 0.0114 -179.9959 0.0025 0.0 180.0 -179.9992 0.0003 -0.0014 179.9986 -179.9943 0.0064 0.001 -179.9984 179.9941 -0.0071 -0.0006 179.9982 -180.0 -0.0005 -0.0006 179.9989 -0.0002 180.0 -179.999 0.0012 179.995 -0.0055 -0.0035 179.9961 -0.0008 179.9991 179.9996 -0.0004 -179.9993 0.0007 0.0005 -179.9995 -179.9985 0.0021 0.0019 -179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35862 LenC2= 6002 LenP2D= 19409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.17D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01310 0.01536 0.01763 0.01764 0.01798 0.01878 0.01961 0.01964 0.02036 0.02079 0.02098 0.02113 0.02122 0.02127 0.02136 0.02146 0.02171 0.02176 0.02177 0.15377 0.15985 0.16000 0.16000 0.16003 0.16050 0.17109 0.22497 0.23089 0.23358 0.23578 0.24311 0.24645 0.24847 0.25000 0.25001 0.25290 0.26470 0.31890 0.33252 0.33939 0.34356 0.34484 0.34863 0.35329 0.37923 0.40083 0.40887 0.42584 0.43344 0.44339 0.44612 0.44877 0.45624 0.45921 0.47575 0.47703 0.50236 0.51507 0.52153 0.61018 RFO step: Lambda=-5.13557322D-06. 1 2 3 0.00181374 0.00000140 0.00000000 0.00000080 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.42412 3.42063 3.43374 2.68435 2.62114 1.93229 2.59868 2.56925 2.55801 2.57626 2.68655 2.68588 2.65491 2.07128 2.66161 2.05940 2.70966 2.66670 2.66380 2.06754 2.64307 2.06575 2.06679 2.28677 1.99900 1.99741 2.03441 2.00600 2.02965 2.17054 2.08300 2.10039 2.11030 2.07250 2.08454 2.08323 2.11542 2.10046 2.07256 2.11017 2.06305 2.11769 2.10244 2.11630 2.08951 2.07738 2.12150 2.08197 2.07971 2.02694 2.13366 2.12259 2.04122 2.07096 2.17101 2.21785 2.03386 2.03147 -3.14027 0.00157 0.00101 -3.14034 0.00063 -3.14100 -3.14064 0.00091 3.14131 -0.00024 0.00025 -3.14139 3.14127 -0.00023 -0.00002 -3.14157 -3.14130 0.00023 0.00006 3.14159 3.14124 -0.00045 -0.00010 3.14140 -3.14150 0.00005 0.00015 -3.14148 0.00003 3.14156 -3.14146 0.00006 -3.14153 0.00011 0.00002 -3.14153 -0.00012 3.14144 3.14152 -0.00011 -3.14156 0.00007 0.00010 -3.14145 -3.14127 0.00022 0.00028 -3.14141 -0.00050 -0.00049 0.00063 0.00006 -0.00010 -0.00001 0.00008 -0.00033 -0.00078 0.00042 0.00003 -0.00027 0.00018 -0.00011 -0.00001 0.00005 -0.00007 -0.00026 0.00020 -0.00008 0.00017 -0.00008 -0.00003 -0.00024 0.00013 0.00011 0.00013 0.00004 0.00010 -0.00025 0.00015 -0.00021 0.00008 0.00013 0.00008 -0.00007 -0.00002 -0.00010 0.00011 -0.00001 -0.00008 0.00000 0.00008 -0.00017 0.00006 0.00011 0.00001 -0.00009 0.00008 -0.00021 0.00010 0.00011 0.00013 -0.00038 0.00025 -0.00020 0.00015 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00074 -0.00074 -0.00057 0.00009 -0.00002 0.00000 -0.00014 -0.00007 -0.00007 0.00012 0.00003 -0.00027 0.00007 -0.00010 -0.00005 0.00008 0.00004 0.00018 0.00007 -0.00006 0.00005 -0.00009 0.00002 -0.00067 0.00038 0.00028 -0.00012 0.00010 0.00029 -0.00042 0.00013 -0.00011 -0.00001 0.00013 0.00008 0.00007 -0.00015 -0.00038 0.00027 0.00011 -0.00010 0.00011 -0.00002 -0.00007 -0.00003 0.00010 0.00016 -0.00015 0.00000 0.00005 0.00002 -0.00007 0.00011 0.00007 -0.00019 0.00004 -0.00010 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00064 -0.00055 0.00342 0.00029 -0.00004 -0.00001 0.00042 -0.00068 -0.00205 0.00093 0.00004 -0.00033 0.00033 -0.00033 -0.00004 0.00007 -0.00013 -0.00107 0.00035 -0.00023 0.00027 -0.00029 -0.00009 0.00008 0.00005 -0.00013 0.00099 -0.00007 -0.00007 -0.00039 0.00046 -0.00104 0.00037 0.00068 0.00046 -0.00059 0.00013 0.00022 0.00001 -0.00023 -0.00049 -0.00010 0.00059 -0.00100 0.00038 0.00061 -0.00006 -0.00046 0.00052 -0.00113 0.00049 0.00064 0.00049 -0.00205 0.00156 -0.00112 0.00093 0.00019 0.00028 0.00024 0.00019 0.00014 0.00013 -0.00008 0.00023 0.00001 -0.00015 0.00007 -0.00005 -0.00002 0.00018 -0.00005 0.00004 0.00001 -0.00007 -0.00002 -0.00002 0.00002 0.00007 0.00005 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00014 0.00008 -0.00008 -0.00013 -0.00007 0.00000 -0.00006 0.00000 0.00006 0.00000 0.00004 -0.00003 -0.00016 0.00007 -0.00011 0.00013 -0.00138 -0.00129 0.00285 0.00038 -0.00006 -0.00002 0.00028 -0.00075 -0.00212 0.00105 0.00008 -0.00060 0.00041 -0.00043 -0.00009 0.00015 -0.00009 -0.00089 0.00041 -0.00029 0.00032 -0.00037 -0.00007 -0.00059 0.00043 0.00015 0.00087 0.00003 0.00022 -0.00081 0.00059 -0.00116 0.00036 0.00080 0.00054 -0.00052 -0.00002 -0.00016 0.00028 -0.00012 -0.00059 0.00001 0.00058 -0.00106 0.00035 0.00071 0.00010 -0.00061 0.00051 -0.00108 0.00051 0.00057 0.00061 -0.00198 0.00137 -0.00108 0.00083 0.00025 0.00025 0.00021 0.00017 0.00012 0.00011 -0.00009 0.00020 0.00000 -0.00014 0.00007 -0.00005 -0.00002 0.00017 -0.00004 0.00004 0.00001 -0.00006 -0.00002 -0.00002 0.00002 0.00007 0.00005 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00013 0.00008 -0.00007 -0.00012 -0.00006 0.00000 -0.00006 0.00000 0.00006 0.00000 0.00003 -0.00003 -0.00016 0.00006 -0.00011 0.00011 3.42275 3.41934 3.43659 2.68472 2.62108 1.93228 2.59897 2.56850 2.55589 2.57730 2.68662 2.68528 2.65532 2.07085 2.66152 2.05955 2.70957 2.66581 2.66421 2.06725 2.64339 2.06538 2.06672 2.28619 1.99943 1.99756 2.03528 2.00603 2.02987 2.16973 2.08359 2.09923 2.11065 2.07330 2.08508 2.08271 2.11540 2.10030 2.07284 2.11005 2.06246 2.11771 2.10301 2.11524 2.08985 2.07809 2.12159 2.08137 2.08023 2.02586 2.13417 2.12316 2.04182 2.06899 2.17238 2.21678 2.03469 2.03172 -3.14002 0.00178 0.00117 -3.14022 0.00074 -3.14109 -3.14045 0.00090 3.14117 -0.00017 0.00020 -3.14141 3.14144 -0.00027 0.00002 -3.14156 -3.14136 0.00021 0.00004 -3.14158 3.14131 -0.00040 -0.00007 3.14140 -3.14149 0.00005 0.00012 -3.14152 0.00002 3.14157 -3.14146 0.00009 -3.14140 0.00018 -0.00005 3.14153 -0.00018 3.14144 3.14147 -0.00011 -3.14150 0.00007 0.00013 -3.14148 -3.14143 0.00029 0.00017 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000782 0.000163 0.006300 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.858082e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 14 14 16 11 13 15 7 10 17 10 16 15 16 8 9 11 18 12 19 14 13 13 20 15 21 22 1.812 1.8101 1.8171 1.4205 1.387 1.0225 1.3752 1.3596 1.3536 1.3633 1.4217 1.4213 1.4049 1.0961 1.4085 1.0898 1.4339 1.4112 1.4096 1.0941 1.3987 1.0931 1.0937 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 7 7 10 10 15 4 4 8 7 7 11 7 7 12 4 4 5 1 1 8 9 9 13 2 2 11 10 10 15 3 3 6 5 5 6 4 4 4 5 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 16 16 16 10 17 17 16 16 8 9 9 11 18 18 12 19 19 5 14 14 8 13 13 13 20 20 11 12 12 15 21 21 6 14 14 6 22 22 131.0225 114.5345 114.443 116.5629 114.9354 116.2903 124.3627 119.3469 120.3433 120.9111 118.7456 119.4352 119.3604 121.2044 120.3476 118.7488 120.9036 118.2042 121.3349 120.4608 121.2549 119.7199 119.0252 121.5529 119.2883 119.1587 116.1351 122.2495 121.6154 116.9531 118.6575 124.3895 127.0736 116.5315 116.3948 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 10 17 17 7 7 17 17 16 16 10 10 16 16 15 15 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 4 4 5 5 1 1 8 8 9 9 20 20 10 10 21 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 10 10 10 10 10 10 16 16 15 15 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 8 9 8 9 5 14 5 14 4 14 6 22 3 14 5 22 11 18 11 18 12 19 12 19 1 13 1 13 13 20 13 20 15 21 15 21 2 12 2 12 2 11 2 11 3 6 3 -179.9243 0.0899 0.0576 -179.9282 0.0363 -179.9661 -179.9457 0.0519 179.9839 -0.0136 0.0143 -179.9881 179.9816 -0.013 -0.0012 -179.9989 -179.9832 0.0131 0.0033 -180.0004 179.9799 -0.0257 -0.0055 179.9889 -179.9948 0.0026 0.0088 -179.9938 0.0018 179.9979 -179.9925 0.0036 -179.9962 0.006 0.0014 180.0036 -0.0067 179.991 179.9959 -0.0063 -179.9981 0.0042 0.0058 -179.992 -179.9816 0.0129 0.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.48609999999985 AuxInfo=1/0/N:9,12,8,14,16,7,13,11,15,10,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:22ClClClNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4;s7;s7;s4s5;s1s8;s9;s2s11s12;s10;s3s6s14;s5s6;s4;s8;s9;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113654 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0.51279 -1.55930 -0.17916 -0.41619 0.16647 -0.27965 0.73737 -0.11491 -0.45096 0.87187 -0.14791 0.34058 0.20647 1.22064 0.35007 -0.23971 -0.64017 0.03719 -1.21097 -1.99319 -2.76690 1.03738 0.48344 0.22323 0.70655 -1.26937 0.21630 -0.36436 0.00000 -0.00754 0.00000 -0.00299 0.01026 0.00001 0.02262 0.01053 -0.00466 -0.09273 -0.12046 0.00228 -0.09522 -0.12593 -0.00417 -0.01602 0.00577 -0.00954 0.02113 0.04867 0.00189 -0.00717 -0.02500 -0.08636 -0.03473 -0.01916 -0.02587 0.00065 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22404 0.97449 1.00962 1.09075 0.91869 1.79184 1.79477 1.80230 0.22753 0.22748 0.22747 0.79232 0.82789 0.91657 0.69095 0.74982 0.95506 0.74382 1.22404 0.97444 1.00967 1.09030 0.91680 1.78532 1.80139 1.80229 0.22806 0.22692 0.22749 0.70949 0.91239 0.91627 0.55692 0.87731 0.95456 0.74383 1.22402 0.97467 1.00948 1.09613 0.90589 1.78892 1.79805 1.80164 0.22768 0.22701 0.22743 0.75588 0.87117 0.90893 0.63301 0.81539 0.94221 1.15909 0.83119 0.81698 0.76489 0.95971 0.98127 1.18433 0.11780 0.17916 0.47433 1.15969 0.83035 0.88183 0.74713 1.08906 0.97896 0.87828 0.17169 0.04903 0.31619 1.15976 0.83033 0.88942 0.73283 1.11014 0.95289 0.86691 0.18442 -0.04304 0.29205 1.17438 0.81409 0.76655 0.29750 0.82008 0.94236 0.81671 -0.09803 -0.24522 0.19744 1.17427 0.81406 0.74397 0.54129 0.90118 0.93457 0.81719 0.10229 0.20091 0.24703 1.17431 0.81405 0.75253 0.53903 0.95593 0.91654 0.77174 0.05885 0.10344 0.22754 1.17440 0.81421 0.77734 0.24143 0.87801 0.88682 0.78528 0.01089 -0.04725 0.18495 1.17432 0.81391 0.74685 0.61076 0.87755 0.88206 0.85448 -0.01030 -0.11624 0.24246 1.17436 0.81403 0.75292 0.52327 0.91433 0.94546 0.76604 -0.06101 0.13629 0.22710 1.17429 0.81394 0.74458 0.62551 0.82970 0.92531 0.86680 -0.00353 -0.06160 0.24895 1.17426 0.81414 0.74632 0.49033 0.89184 0.94067 0.82570 -0.03103 0.22457 0.24787 1.17437 0.81412 0.76922 0.50062 0.87587 0.89161 0.80909 0.06995 0.02210 0.23371 1.17449 0.81420 0.78715 0.48003 0.84029 0.96882 0.73683 0.19797 0.13834 0.19759 0.49472 0.18880 0.51403 0.23301 0.50017 0.17377 0.51163 0.23092 0.51207 0.23529 0.50911 0.23930 0.1490 -2.0619 0.0407 2.0677 -142.0275 -100.4129 -115.2667 5.2340 0.1283 -0.3755 -22.7918 18.8228 3.9690 5.2340 0.1283 -0.3755 -32.9963 43.2528 -5.6707 -33.0590 4.5510 -2.6461 -30.8312 13.8891 -1.6564 0.2144 -9912.9017 -1036.8779 -123.5104 -15.5169 45.1179 -130.7968 9.2083 40.4092 12.7235 -1680.9657 -1552.8223 -222.3464 1.9771 12.8459 -45.8611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.48609999999985 AuxInfo=1/0/N:9,12,8,14,16,7,13,11,15,10,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:22ClClClNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4;s7;s7;s4s5;s1s8;s9;s2s11s12;s10;s3s6s14;s5s6;s4;s8;s9;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300664 0.000000 10.234748 11.181621 0.000000 5.171569 6.066504 5.201335 0.000000 7.117840 7.048759 4.574204 2.396334 0.000000 9.302929 9.483098 2.713624 4.186944 2.437583 0.000000 4.104974 4.648347 6.572290 1.420496 3.016390 5.238954 0.000000 2.768261 4.124357 7.560795 2.414093 4.414914 6.537485 1.421660 0.000000 4.639634 4.110964 7.202813 2.513373 2.939453 5.372166 1.421306 2.453940 0.000000 6.529882 7.099005 4.089530 1.387050 1.375165 2.800002 2.555025 3.761962 3.135687 0.000000 1.811969 2.818014 8.909327 3.714974 5.408481 7.689331 2.452126 1.404918 2.828098 4.988491 0.000000 4.118757 2.785686 8.610493 3.775585 4.297562 6.734847 2.443658 2.810259 1.408464 4.536385 2.432444 0.000000 2.816743 1.810118 9.385299 4.256389 5.371852 7.785037 2.838516 2.444435 2.455818 5.312543 1.411154 1.409621 0.000000 7.517489 8.435500 2.774084 2.427575 2.443881 2.434600 3.804986 4.805164 4.554732 1.433888 6.139120 5.945615 6.631463 0.000000 8.833693 9.484405 1.817058 3.673165 2.757296 1.353640 4.954350 6.086498 5.443866 2.403972 7.368703 6.851591 7.708831 1.398654 0.000000 8.474826 8.316676 3.966066 3.609216 1.359587 1.363297 4.370891 5.758746 4.233236 2.326306 6.767598 5.538172 6.685392 2.719619 2.290624 0.000000 5.071423 6.513556 5.169536 1.022525 3.280104 4.694637 2.066310 2.498622 3.381251 2.035488 3.901489 4.509702 4.730714 2.521018 3.905846 4.361654 0.000000 2.859984 4.975862 7.429474 2.635036 4.937320 6.806019 2.196239 1.096076 3.455247 4.014369 2.157850 3.906130 3.427808 4.777756 6.145773 6.220009 2.267250 0.000000 5.729242 4.967646 6.740149 2.766386 2.220314 4.625465 2.174078 3.439031 1.089785 2.871372 3.917850 2.182170 3.446956 4.289707 4.930649 3.376391 3.765228 4.355635 0.000000 4.979929 2.893639 9.228934 4.675171 4.735790 7.126231 3.436058 3.904320 2.169964 5.237342 3.420276 1.094096 2.163486 6.670312 7.429339 5.838283 5.490202 5.000119 2.515548 0.000000 7.404156 8.743828 2.919519 2.700119 3.441806 3.417780 4.115385 4.837290 5.119961 2.218967 6.232273 6.451220 6.936508 1.093148 2.180411 3.812637 2.350443 4.560717 5.051486 7.285258 0.000000 9.067846 8.521849 4.806529 4.482251 2.091193 2.092951 5.017430 6.436912 4.582277 3.308223 7.300411 5.746034 7.015749 3.813308 3.275486 1.093697 5.321003 7.020265 3.576253 5.842126 4.906293 0.000000 1.1470619 0.1267139 0.1141085 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 7260 NPrTT= 35862 LenC2= 5976 LenP2D= 19254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.75D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 178 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1927.85372653206 -1927.85600160407 -0.002275072011 -1928.06050499695 -0.204503392879 -1928.05765656305 0.002848433895 -1928.10260785539 -0.044951292337 -1928.10375943875 -0.001151583356 -1928.10391220886 -0.000152770115 -1928.10392911151 -0.000016902650 -1928.10393208989 -0.000002978377 -1928.10406824081 -0.000136150918 -1928.10406799512 0.000000245685 -1928.10406812920 -0.000000134075 -1928.10406862145 -0.000000492256 -1928.10406864657 -0.000000025115 -1928.10406864736 -0.000000000793 -1928.10406864746 -0.000000000095 -1928.10406864747 -0.000000000015 -1928.10406865 17 1.922344205870e+03 -7.089939085357e+03 1.971699515242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 939524096 MDV= 753017432 LenX= 753017432 LenY= 752978575 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86403026e-02 -8.11208628e-01 1.60118756e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.033936723 -0.033931268 0.000374950 0.046014480 0.020233608 -0.000799549 -0.037507164 -0.023067387 0.000793166 -0.001546079 0.010191850 -0.000195642 0.003383902 0.001843114 -0.000069449 -0.001139318 0.005842624 -0.000116661 -0.012594131 -0.015002470 0.000411264 -0.006115431 0.004082781 -0.000028965 -0.011725056 0.015698669 -0.000203717 0.002419465 -0.001204274 0.000012845 -0.022017921 0.015006475 -0.000104751 0.001018047 0.002895982 -0.000067176 -0.027816153 -0.004811807 0.000335524 0.003350563 0.001371777 -0.000054503 0.029304919 0.027420804 -0.000800530 0.000081129 -0.007915976 0.000152228 -0.000613892 0.004391575 -0.000088747 -0.000688568 -0.003618973 0.000080045 0.000880476 -0.006855140 0.000134569 0.000635961 0.000262196 -0.000012689 0.000660367 -0.005395066 0.000098492 0.000077682 -0.007439094 0.000149295 0.046014480 0.012983579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1928.11806864743 -1928.11854213656 -0.000473489134 -1928.11852758274 0.000014553820 -1928.11854967644 -0.000022093705 -1928.11872166127 -0.000171984828 -1928.11871827898 0.000003382294 -1928.11872239275 -0.000004113770 -1928.11872233374 0.000000059011 -1928.11872242257 -0.000000088830 -1928.11872242555 -0.000000002983 -1928.11872242564 -0.000000000092 -1928.11872242564 0.000000000006 -1928.11872243 12 1.921707231388e+03 -7.047204999868e+03 1.950627490043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 939524096 MDV= 753017432 LenX= 753017432 LenY= 752978575 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.62297 -0.53112 0.59528 0.00347 -0.16759 0.08518 -0.94250 -0.00116 0.48525 1.08158 0.02146 0.47481 0.95077 -0.29019 0.16414 1.35109 -0.00565 0.00103 0.07195 -0.00019 0.44507 0.00045 -0.35627 -0.40332 -1.42315 -0.09002 -0.48551 0.12967 -0.32579 0.72610 0.06718 -0.26247 0.96463 0.15199 0.39151 0.09189 1.18992 0.14187 0.03263 -0.76530 0.02800 -1.07770 0.90299 3.37768 1.14941 0.40328 0.26758 0.62530 -1.42923 0.25218 0.42087 -0.00417 0.00001 0.00002 -0.00001 -0.00451 0.01370 0.01192 0.01238 -0.00337 -0.08605 -0.12757 0.00483 -0.09674 -0.13004 -0.00646 -0.01508 0.00691 -0.00835 0.01896 0.05197 0.00048 -0.00558 -0.01913 -0.08594 -0.03971 -0.01759 -0.02726 0.00119 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97484 1.00991 1.09300 0.92275 1.79185 1.79288 1.80256 0.22797 0.22800 0.22772 0.78673 0.79905 0.91671 0.73939 0.75794 0.97126 0.74384 1.22401 0.97480 1.00996 1.09273 0.92124 1.78397 1.80078 1.80256 0.22868 0.22728 0.22774 0.68544 0.90068 0.91656 0.59705 0.89633 0.97107 0.74385 1.22399 0.97495 1.00987 1.09554 0.91410 1.78814 1.79721 1.80182 0.22830 0.22753 0.22776 0.73884 0.85494 0.90714 0.67435 0.83632 0.96334 1.15907 0.83119 0.81794 0.75521 0.96287 0.98813 1.18343 0.10643 0.18041 0.46949 1.15971 0.83032 0.88435 0.74815 1.08148 0.98370 0.87841 0.16330 0.05014 0.31287 1.15976 0.83031 0.89140 0.73392 1.10173 0.95956 0.87009 0.17711 -0.05340 0.29035 1.17439 0.81412 0.76613 0.30378 0.81941 0.93973 0.81332 -0.09512 -0.22958 0.19867 1.17430 0.81408 0.74454 0.55152 0.89336 0.93311 0.81463 0.08579 0.20137 0.25042 1.17434 0.81406 0.75369 0.54761 0.94929 0.91158 0.76872 0.06990 0.10509 0.23047 1.17440 0.81420 0.77841 0.24037 0.87660 0.88870 0.78682 0.01690 -0.04393 0.18637 1.17445 0.81395 0.74257 0.65867 0.85255 0.85326 0.84146 -0.01353 -0.13262 0.24097 1.17439 0.81406 0.75432 0.53213 0.90559 0.94533 0.76263 -0.06814 0.13510 0.23084 1.17443 0.81398 0.73952 0.67650 0.79220 0.90773 0.85444 0.00123 -0.08634 0.24769 1.17428 0.81416 0.74686 0.49568 0.88467 0.94010 0.82444 -0.04387 0.22103 0.24754 1.17447 0.81412 0.76317 0.53908 0.84665 0.88076 0.79642 0.07083 0.02164 0.22906 1.17448 0.81418 0.78847 0.47160 0.84251 0.97474 0.73730 0.19935 0.14496 0.19563 0.49690 0.18514 0.51060 0.23766 0.50303 0.16995 0.50999 0.23160 0.50773 0.23841 0.51388 0.22929 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl N N N C C C C C C C C C C H H H H H H -0.010406 -0.004737 -0.007998 -0.454165 -0.092419 0.039174 0.495160 -0.463130 -0.324767 0.281144 -0.031729 -0.186227 -0.121395 -0.304884 -0.136204 -0.343225 0.317955 0.251740 0.327021 0.258403 0.253858 0.256829 0.00000 -7.86256112e-03 -6.68273467e-01 1.44358056e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0200 -1.6986 0.0367 1.6991 -147.7223 -101.1168 -115.7585 4.2197 0.1932 -0.3546 -26.1898 20.4158 5.7740 4.2197 0.1932 -0.3546 -32.9135 48.5193 -5.7597 -33.6934 15.5431 -2.9823 -32.4894 15.5837 -1.6976 0.1132 -10378.4248 -1097.0314 -124.4364 -62.6198 49.0526 -144.0790 9.9317 42.4957 13.4860 -1743.1704 -1607.9796 -232.6860 2.5902 13.5087 -51.1315 0 -1928.1187224 8.701E-9 3.409E-4 -19.4714638,15.1786177,4.2928461,3.1372276,0.143641,-0.263608 C01 [X(C10H6Cl3N3)] -0.0078626 -0.6682735 0.0144358 @ -0.000380215 0.000322153 -0.000003188 -0.000468818 -0.000138978 0.000009324 -0.000445763 -0.000466001 0.000009852 -0.000146367 -0.000044314 0.000000601 -0.000400211 0.000032606 -0.000002312 -0.000251480 -0.001100893 0.000022842 0.000256777 0.000386322 -0.000009318 -0.000167988 -0.000465195 0.000010431 -0.000043951 -0.000371950 0.000011416 0.000036642 -0.000061960 0.000007676 0.000538125 0.000171883 -0.000008039 -0.000052007 0.000446140 -0.000008920 0.000466742 -0.000375635 0.000001052 0.000078929 -0.000489363 0.000006555 0.000415192 0.001642217 -0.000032183 0.000718388 0.000397854 -0.000014556 -0.000011894 0.000008631 -0.000000623 -0.000006570 0.000112339 -0.000003518 -0.000054935 0.000015295 0.000000968 -0.000039031 -0.000069765 0.000003399 -0.000000725 0.000079031 -0.000003421 -0.000040841 -0.000030416 0.000001962 268.48609999999985 AuxInfo=1/0/N:9,12,8,14,16,7,13,11,15,10,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:22ClClClNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4;s7;s7;s4s5;s1s8;s9;s2s11s12;s10;s3s6s14;s5s6;s4;s8;s9;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000238751 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H6Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.48609999999985 0 1 AuxInfo=1/0/N:9,12,8,14,16,7,13,11,15,10,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:22ClClClNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4;s7;s7;s4s5;s1s8;s9;s2s11s12;s10;s3s6s14;s5s6;s4;s8;s9;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-805.inp" -scrdir="/scratch/" chk=000238751-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 000238751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001637 0.000338 0.006536 0.002766 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.105730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.7515719767 196 444 196 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.48609999999985 AuxInfo=1/0/N:9,12,8,14,16,7,13,11,15,10,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:22ClClClNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4;s7;s7;s4s5;s1s8;s9;s2s11s12;s10;s3s6s14;s5s6;s4;s8;s9;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300664 0.000000 10.234747 11.181620 0.000000 5.171568 6.066504 5.201335 0.000000 7.117840 7.048759 4.574203 2.396335 0.000000 9.302929 9.483098 2.713624 4.186945 2.437583 0.000000 4.104973 4.648347 6.572290 1.420496 3.016391 5.238954 0.000000 2.768261 4.124356 7.560795 2.414093 4.414915 6.537485 1.421660 0.000000 4.639634 4.110964 7.202813 2.513374 2.939454 5.372167 1.421307 2.453940 0.000000 6.529882 7.099005 4.089529 1.387051 1.375165 2.800002 2.555025 3.761963 3.135688 0.000000 1.811969 2.818013 8.909327 3.714974 5.408482 7.689331 2.452126 1.404918 2.828098 4.988491 0.000000 4.118757 2.785687 8.610492 3.775585 4.297561 6.734846 2.443657 2.810259 1.408463 4.536384 2.432444 0.000000 2.816743 1.810117 9.385299 4.256389 5.371852 7.785037 2.838516 2.444435 2.455818 5.312543 1.411154 1.409622 0.000000 7.517488 8.435499 2.774084 2.427575 2.443881 2.434600 3.804986 4.805164 4.554733 1.433887 6.139120 5.945614 6.631463 0.000000 8.833692 9.484405 1.817058 3.673165 2.757295 1.353640 4.954350 6.086498 5.443866 2.403971 7.368703 6.851590 7.708831 1.398655 0.000000 8.474827 8.316676 3.966066 3.609217 1.359587 1.363297 4.370891 5.758747 4.233237 2.326306 6.767599 5.538172 6.685393 2.719619 2.290623 0.000000 5.071423 6.513555 5.169536 1.022525 3.280104 4.694637 2.066310 2.498622 3.381251 2.035488 3.901489 4.509702 4.730714 2.521018 3.905845 4.361654 0.000000 2.859983 4.975862 7.429474 2.635035 4.937320 6.806019 2.196239 1.096077 3.455247 4.014369 2.157851 3.906130 3.427808 4.777755 6.145772 6.220010 2.267250 0.000000 5.729242 4.967645 6.740149 2.766386 2.220315 4.625465 2.174079 3.439031 1.089785 2.871372 3.917851 2.182170 3.446956 4.289707 4.930648 3.376391 3.765228 4.355636 0.000000 4.979929 2.893639 9.228933 4.675171 4.735790 7.126231 3.436057 3.904320 2.169963 5.237342 3.420276 1.094096 2.163485 6.670311 7.429339 5.838284 5.490202 5.000119 2.515548 0.000000 7.404155 8.743828 2.919519 2.700119 3.441805 3.417781 4.115385 4.837290 5.119962 2.218967 6.232273 6.451220 6.936508 1.093148 2.180411 3.812637 2.350442 4.560717 5.051486 7.285258 0.000000 9.067847 8.521849 4.806528 4.482252 2.091193 2.092951 5.017431 6.436913 4.582278 3.308223 7.300412 5.746034 7.015750 3.813308 3.275485 1.093697 5.321004 7.020266 3.576253 5.842126 4.906293 0.000000 C10H6Cl3N3 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 0 268.48609999999985 AuxInfo=1/0/N:9,12,8,14,16,7,13,11,15,10,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:22ClClClNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4;s7;s7;s4s5;s1s8;s9;s2s11s12;s10;s3s6s14;s5s6;s4;s8;s9;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1470617 0.1267139 0.1141085 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= 7260 NPrTT= 35862 LenC2= 5976 LenP2D= 19254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.75D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1927.89221487288 -1927.86821998297 0.023994889911 -1928.07007626600 -0.201856283034 -1928.06794406571 0.002132200290 -1928.11707919567 -0.049135129960 -1928.11838559676 -0.001306401086 -1928.11859949168 -0.000213894920 -1928.11861051571 -0.000011024033 -1928.11861408130 -0.000003565594 -1928.11873121747 -0.000117136171 -1928.11873104761 0.000000169866 -1928.11873118322 -0.000000135607 -1928.11873164383 -0.000000460614 -1928.11873169132 -0.000000047490 -1928.11873169219 -0.000000000867 -1928.11873169236 -0.000000000174 -1928.11873169240 -0.000000000042 -1928.11873169240 0.000000000005 -1928.11873169 18 1.921706994080e+03 -7.047204440379e+03 1.950627142630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329569. IVT= 136510 IEndB= 136510 NGot= 402653184 MDV= 216146204 LenX= 216146204 LenY= 216107347 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190199953. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.27D-14 1.45D-09 XBig12= 7.60D+02 2.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.27D-14 1.45D-09 XBig12= 1.39D+02 2.82D+00. 66 vectors produced by pass 2 Test12= 1.27D-14 1.45D-09 XBig12= 8.01D-01 1.64D-01. 66 vectors produced by pass 3 Test12= 1.27D-14 1.45D-09 XBig12= 2.75D-03 7.61D-03. 63 vectors produced by pass 4 Test12= 1.27D-14 1.45D-09 XBig12= 6.82D-07 7.74D-05. 20 vectors produced by pass 5 Test12= 1.27D-14 1.45D-09 XBig12= 9.61D-11 1.52D-06. 2 vectors produced by pass 6 Test12= 1.27D-14 1.45D-09 XBig12= 2.43D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.695 -2.370 157.664 -0.004 0.017 57.089 546.296 2.114 338.702 -0.003 0.055 82.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.500S 2018-01-11T04:38:16.000+01:00 -100.72210 -100.72114 -100.71792 -14.07993 -14.03307 -14.03244 -10.02959 -10.02453 -9.99624 -9.99413 -9.99018 -9.98669 -9.95695 -9.94627 -9.94040 -9.92867 -9.20101 -9.20016 -9.19680 -7.02717 -7.02600 -7.02296 -7.01293 -7.01251 -7.01236 -7.01146 -7.00872 -7.00817 -0.95375 -0.91562 -0.85273 -0.84164 -0.79549 -0.79048 -0.77727 -0.73937 -0.70301 -0.68516 -0.64079 -0.61734 -0.59213 -0.56186 -0.53201 -0.51605 -0.48273 -0.46738 -0.45563 -0.44800 -0.43112 -0.43066 -0.42090 -0.40892 -0.39358 -0.39289 -0.36925 -0.36768 -0.34835 -0.32997 -0.31056 -0.30616 -0.29315 -0.28660 -0.27550 -0.27169 -0.26992 -0.26407 -0.24479 -0.23499 -0.21328 -0.09463 -0.09152 -0.06911 -0.05572 -0.04417 -0.03175 0.00458 0.01959 0.04547 0.07470 0.08899 0.09614 0.11602 0.12734 0.12959 0.14597 0.14792 0.17120 0.18863 0.19504 0.21088 0.22312 0.23293 0.23579 0.24533 0.25150 0.26264 0.27790 0.28979 0.29093 0.29806 0.29958 0.30888 0.32590 0.33096 0.33317 0.34752 0.34955 0.35791 0.36163 0.36681 0.37678 0.38485 0.38722 0.39674 0.39848 0.40268 0.42913 0.43811 0.45879 0.46689 0.47522 0.49812 0.51013 0.53505 0.54402 0.54722 0.57550 0.57737 0.59172 0.60671 0.61648 0.64179 0.65488 0.65681 0.66382 0.67081 0.68236 0.68602 0.70759 0.71291 0.72198 0.74207 0.76884 0.80168 0.81354 0.81930 0.85407 0.88302 0.89158 0.90099 0.92257 0.94433 0.95706 0.98425 1.00731 1.02904 1.06376 1.09170 1.13064 1.16244 1.18322 1.25415 1.27238 1.31030 1.34453 1.39602 1.43408 1.50977 5.84181 5.84455 5.85791 5.87873 5.88114 5.88403 5.89035 5.90678 5.94385 8.73168 8.80125 8.89325 22.23219 22.31724 22.44384 22.47167 22.50607 22.54533 22.60896 22.64734 22.66343 22.75055 31.45904 31.48408 31.52317 217.62692 217.70501 217.80642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl N N N C C C C C C C C C C H H H H H H -0.010410 -0.004761 -0.007981 -0.454099 -0.092428 0.039209 0.495064 -0.463109 -0.324738 0.281096 -0.031774 -0.186223 -0.121309 -0.304866 -0.136262 -0.343212 0.317946 0.251751 0.327028 0.258407 0.253859 0.256810 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 16 Cl Cl Cl N N N C C C C C C C C C C -0.010410 -0.004761 -0.007981 -0.136154 -0.092428 0.039209 0.495064 -0.211357 0.002290 0.281096 -0.031774 0.072185 -0.121309 -0.051006 -0.136262 -0.086402 0.00000 3.58022732e-02 -6.67476010e-01 -1.12918773e-03 3.15695459e+02 -2.36975035e+00 1.57664233e+02 -3.99990737e-03 1.71489764e-02 5.70891665e+01 -0.3813 -0.0014 0.0011 0.0012 2.6249 9.9330 31.1683 36.7947 76.2122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0132 36.7649 76.2080 104.3280 158.2705 169.5224 183.3389 183.9785 208.3221 217.0675 316.0692 325.5207 374.3180 393.0561 429.8183 433.9575 440.7861 479.2167 566.4579 606.5313 632.3566 645.4371 651.5676 692.6734 696.0040 748.0940 761.3962 826.4975 837.7907 855.3709 861.2697 919.4954 939.5868 939.7533 986.3653 997.0038 1075.3047 1122.3983 1142.1080 1217.5277 1225.8680 1246.8035 1273.1563 1299.9016 1346.9001 1384.5852 1395.7327 1430.5304 1456.8875 1474.2282 1546.0910 1553.1395 1596.1023 1605.1453 3135.8219 3165.3767 3165.7222 3171.0899 3201.1903 3532.7953 14.2214 6.8721 11.6240 7.0669 5.4118 23.9796 13.5356 10.3341 14.7325 5.6101 9.8839 5.3956 8.1142 14.3708 7.0674 2.7398 3.0503 9.9385 3.0368 3.5674 8.2075 2.0237 7.1158 3.0799 8.0088 3.6871 8.6773 6.6807 1.3317 1.6305 1.6322 8.2797 5.2248 1.4367 1.3032 5.2604 2.3719 2.2209 1.3338 3.1296 2.4295 2.1258 2.2215 3.8010 2.4666 2.2383 3.7143 2.3232 3.6321 4.0321 4.6695 7.3387 2.6066 6.8673 1.0925 1.0912 1.0940 1.0932 1.0953 1.0757 0.0081 0.0055 0.0398 0.0453 0.0799 0.4060 0.2681 0.2061 0.3767 0.1557 0.5818 0.3369 0.6699 1.3081 0.7693 0.3040 0.3492 1.3447 0.5741 0.7732 1.9337 0.4967 1.7799 0.8706 2.2858 1.2158 2.9639 2.6888 0.5507 0.7029 0.7133 4.1244 2.7177 0.7476 0.7470 3.0808 1.6159 1.6485 1.0251 2.7333 2.1511 1.9470 2.1216 3.7842 2.6365 2.5282 4.2632 2.8011 4.5421 5.1631 6.5764 10.4301 3.9124 10.4247 6.3295 6.4417 6.4599 6.4768 6.6130 7.9098 0.0977 2.8104 1.6585 0.5014 1.4734 0.3886 0.8264 0.0940 0.0643 0.2862 2.1876 0.4089 11.5459 8.2059 3.3554 3.2973 18.7285 29.3357 31.0418 10.5439 7.7869 31.5742 9.3680 2.2706 21.4740 0.0792 43.8117 16.6663 15.9583 32.0828 82.9698 6.3069 71.2113 5.0061 3.0460 26.1459 149.7378 63.1462 4.0594 13.2171 34.5024 10.3962 9.4916 28.7592 40.9158 34.8976 5.8541 52.6575 213.1433 203.7255 80.3771 1173.6963 257.2558 32.5874 4.8291 0.7044 6.0985 8.8480 19.4265 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