Gaussian 09 GINC-KIMIK2078 CBGUSER 000293146 EM64L-G09RevD.01 24-Apr-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 237.61919999999986 0 1 AuxInfo=1/0/N:15,13,9,10,11,12,14,7,8,1,6,3,4,5,2/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25ClSO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:s1;;s2;s2;;s6;s2;s7;s7;s8s9;s8s10;s6;s3s6;s14;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22930.inp" -scrdir="/scratch/" chk=000293146.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 15 2 4 5 8 14 7 13 14 9 10 11 12 11 16 12 17 18 19 20 21 22 15 23 24 25 2.1255 1.4298 1.4286 1.6972 1.2133 1.4281 1.4867 1.4321 1.4135 1.4166 1.405 1.403 1.3884 1.0973 1.3894 1.0883 1.0982 1.0978 1.1038 1.1033 1.1052 1.4986 1.0988 1.099 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 4 4 5 7 7 13 6 6 9 2 2 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 6 20 20 21 3 3 6 14 14 14 23 23 24 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 4 5 8 5 8 8 13 14 14 9 10 10 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 20 21 22 21 22 22 6 15 15 23 24 25 24 25 25 104.1348 104.4262 99.0697 122.0653 111.6735 112.0894 117.6833 122.8433 119.4025 120.8859 119.8688 119.2433 120.4446 120.2302 119.3249 120.0501 120.4156 119.5307 119.9546 120.9646 119.0682 120.6968 119.9186 119.3846 120.7184 119.8807 119.3988 110.7956 111.2609 111.2808 108.8856 106.0085 108.4289 120.1031 122.8799 117.0149 112.8427 112.7067 109.3987 108.181 106.7326 106.6266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 13 13 14 14 7 7 7 14 14 14 7 7 13 13 6 6 10 10 6 6 9 9 2 2 12 12 2 2 11 11 7 7 16 16 7 7 17 17 3 3 3 6 6 6 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 7 7 7 7 13 13 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 12 11 12 11 12 9 10 9 10 20 21 22 20 21 22 3 15 3 15 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 19 23 24 25 23 24 25 -91.8052 88.006 158.9534 -21.2354 17.8926 -162.2963 155.4543 -24.0228 -27.6309 152.892 -141.7559 96.9593 -24.0776 41.2193 -80.0655 158.8977 4.3904 -175.0935 -178.7457 1.7705 -178.4508 2.2402 1.0295 -178.2794 178.4544 -2.8445 -1.0313 177.6697 179.0972 -0.9037 -0.7156 179.2834 -179.1003 1.4349 0.713 -178.7518 -0.1586 179.8423 179.1565 -0.8426 0.162 179.6293 -178.5637 0.9037 -120.807 116.2853 -2.1516 58.6613 -64.2464 177.3167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34796 LenC2= 6112 LenP2D= 19785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00422 0.00842 0.01137 0.01187 0.01438 0.01870 0.01941 0.02040 0.02077 0.02102 0.02125 0.02153 0.02221 0.02632 0.03794 0.06957 0.07130 0.07480 0.07664 0.09189 0.13770 0.14421 0.15778 0.15962 0.15998 0.16008 0.16046 0.16074 0.16121 0.16272 0.16416 0.17289 0.22005 0.22411 0.23250 0.24444 0.24874 0.24996 0.25015 0.25329 0.25572 0.26610 0.30737 0.31973 0.33035 0.33071 0.33276 0.33432 0.33812 0.33824 0.33878 0.33923 0.34128 0.34814 0.35504 0.37089 0.40732 0.41279 0.42584 0.44124 0.44740 0.46235 0.48785 0.52953 0.60030 0.78736 0.96576 1.05850 RFO step: Lambda=-1.74895182D-07. 1 2 3 0.00166609 0.00000185 0.00000000 0.00000159 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 4.59729 3.06057 3.05823 3.52375 2.38823 2.70777 2.80440 2.69013 2.70162 2.70082 2.65272 2.65139 2.65859 2.05744 2.65654 2.06319 2.06785 2.06744 2.07177 2.09095 2.08343 2.88688 2.08607 2.08993 2.07779 1.85865 1.86984 1.74597 2.12426 1.91108 1.91457 2.04117 2.15131 2.08932 2.13918 2.07243 2.07151 2.07149 2.05999 2.15170 2.10332 2.08788 2.09192 2.11576 2.11260 2.05466 2.06740 2.11183 2.10385 2.05640 2.11316 2.11333 1.92251 1.95402 1.91517 1.89185 1.87560 1.90282 2.13788 2.09506 2.05022 1.97145 1.95188 1.86142 1.88973 1.90140 1.88560 -1.60752 1.52971 2.72747 -0.41848 0.35430 -2.79165 2.85355 -0.27532 -0.34471 2.80961 -2.81880 1.35796 -0.75732 0.37734 -1.72909 2.43882 0.08969 -3.04424 -3.11005 0.03920 -3.10735 0.04610 0.02153 -3.10821 3.11191 -0.04957 -0.01746 3.10425 -3.12887 -0.00285 0.01734 -3.13983 3.13301 0.01690 -0.01317 -3.12928 -0.02126 3.13583 3.10844 -0.01765 0.01310 3.12921 -3.10924 0.00687 -2.22489 1.92115 -0.13666 0.90923 -1.22790 2.99746 0.00000 -0.00005 -0.00004 0.00008 -0.00001 0.00010 -0.00007 0.00006 0.00001 -0.00005 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00008 0.00000 0.00004 0.00000 -0.00011 0.00012 -0.00001 0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00007 -0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00050 -0.00015 -0.00014 0.00076 0.00002 -0.00008 0.00004 0.00005 -0.00002 0.00005 -0.00014 -0.00005 0.00008 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00005 0.00006 -0.00009 0.00002 0.00001 0.00001 -0.00027 -0.00013 -0.00019 0.00035 0.00010 0.00001 -0.00001 -0.00007 0.00003 -0.00003 -0.00003 0.00006 -0.00016 -0.00015 0.00031 0.00000 -0.00006 0.00006 -0.00002 -0.00012 0.00014 -0.00018 0.00013 0.00005 -0.00018 0.00013 0.00004 -0.00007 -0.00006 -0.00010 0.00014 0.00003 0.00007 -0.00002 -0.00007 0.00010 0.00010 -0.00001 0.00000 -0.00006 -0.00010 0.00006 -0.00119 -0.00148 -0.00084 -0.00113 -0.00142 -0.00172 -0.00107 -0.00054 -0.00197 -0.00144 -0.00035 -0.00045 -0.00042 0.00051 0.00042 0.00044 -0.00055 -0.00073 -0.00147 -0.00165 0.00034 0.00029 -0.00019 -0.00024 -0.00032 -0.00039 0.00019 0.00012 -0.00028 -0.00016 0.00003 0.00015 0.00027 0.00016 -0.00004 -0.00015 0.00009 -0.00003 0.00013 0.00001 -0.00007 0.00003 -0.00001 0.00010 0.00105 0.00106 0.00099 0.00122 0.00123 0.00116 0.00005 -0.00011 -0.00011 0.00020 0.00002 0.00018 -0.00007 0.00002 0.00003 -0.00003 0.00001 -0.00004 -0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00021 -0.00010 -0.00010 0.00009 -0.00008 -0.00012 0.00010 0.00005 0.00000 0.00006 -0.00005 0.00000 0.00002 -0.00001 0.00004 0.00009 -0.00013 0.00003 0.00006 -0.00008 -0.00001 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00008 -0.00022 0.00017 -0.00003 0.00004 0.00001 -0.00005 -0.00003 -0.00002 0.00004 0.00004 -0.00004 0.00002 -0.00131 -0.00134 -0.00127 -0.00131 -0.00115 -0.00119 0.00034 0.00033 0.00109 0.00109 -0.00038 -0.00011 -0.00009 -0.00111 -0.00084 -0.00082 -0.00053 -0.00055 0.00024 0.00022 -0.00015 -0.00004 -0.00014 -0.00003 0.00014 0.00053 0.00013 0.00052 0.00012 0.00016 0.00016 0.00020 -0.00013 -0.00002 -0.00017 -0.00006 0.00000 -0.00004 -0.00011 -0.00015 0.00002 -0.00009 -0.00036 -0.00047 0.00135 0.00134 0.00131 0.00137 0.00136 0.00132 0.00054 -0.00026 -0.00025 0.00096 0.00004 0.00010 -0.00003 0.00007 0.00001 0.00002 -0.00013 -0.00010 0.00006 -0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00005 -0.00002 0.00006 -0.00010 0.00001 0.00002 0.00000 -0.00029 0.00007 -0.00029 0.00026 0.00019 -0.00007 -0.00012 0.00004 0.00008 -0.00004 0.00002 0.00001 -0.00016 -0.00014 0.00030 0.00004 0.00003 -0.00007 0.00001 -0.00007 0.00006 -0.00019 0.00009 0.00010 -0.00017 0.00013 0.00004 -0.00002 -0.00011 -0.00002 -0.00007 0.00020 0.00004 0.00001 -0.00006 0.00005 0.00006 -0.00003 0.00004 -0.00002 -0.00014 0.00008 -0.00249 -0.00282 -0.00211 -0.00244 -0.00257 -0.00290 -0.00073 -0.00021 -0.00087 -0.00035 -0.00073 -0.00056 -0.00052 -0.00060 -0.00042 -0.00038 -0.00108 -0.00127 -0.00123 -0.00142 0.00019 0.00026 -0.00033 -0.00026 -0.00019 0.00014 0.00031 0.00064 -0.00016 0.00000 0.00019 0.00035 0.00014 0.00014 -0.00021 -0.00020 0.00009 -0.00007 0.00002 -0.00014 -0.00005 -0.00006 -0.00037 -0.00037 0.00240 0.00240 0.00229 0.00259 0.00259 0.00248 4.59784 3.06031 3.05798 3.52471 2.38827 2.70787 2.80437 2.69020 2.70163 2.70084 2.65260 2.65129 2.65865 2.05740 2.65659 2.06318 2.06784 2.06743 2.07172 2.09093 2.08349 2.88678 2.08608 2.08995 2.07779 1.85836 1.86991 1.74567 2.12451 1.91127 1.91450 2.04105 2.15135 2.08940 2.13914 2.07245 2.07152 2.07132 2.05986 2.15200 2.10336 2.08791 2.09185 2.11577 2.11254 2.05472 2.06721 2.11192 2.10395 2.05624 2.11329 2.11337 1.92249 1.95391 1.91514 1.89178 1.87580 1.90286 2.13789 2.09500 2.05026 1.97151 1.95185 1.86146 1.88971 1.90126 1.88568 -1.61001 1.52689 2.72537 -0.42092 0.35173 -2.79455 2.85282 -0.27554 -0.34558 2.80925 -2.81954 1.35740 -0.75784 0.37674 -1.72951 2.43844 0.08861 -3.04551 -3.11128 0.03778 -3.10716 0.04636 0.02119 -3.10847 3.11173 -0.04942 -0.01714 3.10489 -3.12902 -0.00285 0.01753 -3.13948 3.13315 0.01704 -0.01337 -3.12948 -0.02117 3.13577 3.10847 -0.01778 0.01305 3.12915 -3.10962 0.00649 -2.22249 1.92355 -0.13437 0.91182 -1.22531 2.99994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000029 0.009689 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.182676e-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 R25 1 2 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 15 2 4 5 8 14 7 13 14 9 10 11 12 11 16 12 17 18 19 20 21 22 15 23 24 25 2.4328 1.6196 1.6183 1.8647 1.2638 1.4329 1.484 1.4236 1.4296 1.4292 1.4038 1.4031 1.4069 1.0888 1.4058 1.0918 1.0943 1.094 1.0963 1.1065 1.1025 1.5277 1.1039 1.1059 1.0995 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 4 4 5 7 7 13 6 6 9 2 2 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 6 20 20 21 3 3 6 14 14 14 23 23 24 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 4 5 8 5 8 8 13 14 14 9 10 10 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 20 21 22 21 22 22 6 15 15 23 24 25 24 25 25 106.4926 107.1338 100.0366 121.711 109.4969 109.6966 116.9506 123.261 119.7095 122.5658 118.7413 118.689 118.6874 118.0289 123.2831 120.5116 119.6268 119.8581 121.224 121.0433 117.7233 118.4532 120.9987 120.542 117.8233 121.0754 121.0848 110.1515 111.9572 109.7309 108.3952 107.464 109.0238 122.4916 120.0382 117.4687 112.9556 111.8343 106.6515 108.2738 108.9424 108.037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 4 4 5 5 13 13 14 14 7 7 7 14 14 14 7 7 13 13 6 6 10 10 6 6 9 9 2 2 12 12 2 2 11 11 7 7 16 16 7 7 17 17 3 3 3 6 6 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 8 8 8 8 8 8 7 7 7 7 13 13 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 11 12 11 12 11 12 9 10 9 10 20 21 22 20 21 22 3 15 3 15 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 19 23 24 25 23 24 -92.1038 87.646 156.2728 -23.9773 20.3001 -159.95 163.4963 -15.7749 -19.7503 160.9786 -161.5056 77.8051 -43.3913 21.6198 -99.0695 139.7341 5.1391 -174.4219 -178.1929 2.2461 -178.0382 2.6413 1.2333 -178.0872 178.2995 -2.84 -1.0003 177.8602 -179.2708 -0.1633 0.9933 -179.8992 179.5082 0.968 -0.7543 -179.2944 -1.2182 179.6701 178.1007 -1.011 0.7505 179.2905 -178.1466 0.3934 -127.477 110.074 -7.8303 52.0952 -70.3538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.61919999999986 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AuxInfo=1/0/N:15,13,9,10,11,12,14,7,8,6,3,4,5,2;1/E:(3,4)(5,6)(12,13);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.3;/rA:25Cl0S3O1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s2;;s6;s2;s7;s7;s8s9;s8s10;s6;s3s6;s14;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432783 0.000000 7.866106 6.847942 0.000000 3.283080 1.619585 7.856079 0.000000 3.295033 1.618345 7.049064 2.827989 0.000000 6.940142 6.098221 2.357230 6.800443 6.831477 0.000000 5.627871 4.666321 2.893106 5.423249 5.431713 1.432890 0.000000 3.313104 1.864686 5.124775 2.848860 2.851362 4.233707 2.801643 0.000000 5.159742 4.131355 2.764432 5.231004 4.524506 2.510445 1.429638 2.414883 0.000000 5.101317 4.118785 4.286028 4.514565 5.233561 2.462786 1.429213 2.405409 2.459323 0.000000 4.030909 2.821459 4.088858 4.095166 3.135189 3.788323 2.462816 1.403761 1.406864 2.830453 0.000000 3.964775 2.811489 5.245974 3.130636 4.101496 3.761398 2.470204 1.403056 2.844810 1.405780 2.469980 0.000000 7.516953 6.861059 3.687560 7.324561 7.831518 1.484025 2.486565 5.051476 3.810999 2.815858 4.930020 4.209410 0.000000 7.931998 7.014283 1.263796 7.856802 7.487879 1.423554 2.513392 5.180157 3.011354 3.771320 4.411043 4.966217 2.514527 0.000000 9.333855 8.482305 2.421538 9.239225 9.006468 2.523196 3.872646 6.630473 4.530825 4.951786 5.929729 6.260676 2.864941 1.527669 0.000000 5.933142 4.986747 2.069050 6.192429 5.112830 2.752005 2.183614 3.405391 1.088751 3.447165 2.165594 3.933376 4.193703 2.712196 4.199109 0.000000 5.831407 4.955102 4.845351 5.078735 6.185794 2.700921 2.200914 3.386509 3.459350 1.091793 3.921765 2.143883 2.460403 4.084405 4.996188 4.365623 0.000000 4.083956 2.946266 4.527441 4.419327 2.691486 4.683063 3.457781 2.179488 2.177453 3.924614 1.094260 3.456674 5.917118 5.088790 6.612838 2.505029 5.015757 0.000000 3.977589 2.931117 6.285354 2.691095 4.423491 4.643496 3.466127 2.179479 3.938622 2.182038 3.457089 1.094043 4.837504 5.920122 7.128125 5.027067 2.478731 4.353442 0.000000 8.426162 7.880800 3.859757 8.402733 8.797071 2.127273 3.389681 6.054869 4.578806 3.891600 5.802537 5.278386 1.096334 2.610111 2.378546 4.756472 3.537318 6.726286 5.916713 0.000000 7.912843 7.024844 4.262204 7.269115 8.049463 2.157455 2.935794 5.278710 4.326260 2.923554 5.336410 4.276993 1.106486 3.123930 3.356646 4.808739 2.288761 6.366939 4.749996 1.786583 0.000000 6.906796 6.552971 4.403812 6.986472 7.664361 2.126636 2.657110 4.835919 3.961590 2.641090 4.893190 3.903066 1.102504 3.335640 3.807816 4.494209 2.208138 5.904650 4.419964 1.772837 1.798641 0.000000 9.747731 8.769161 3.208727 9.348566 9.394659 2.808643 4.167955 6.920391 5.046820 5.012851 6.395486 6.370051 2.749903 2.206314 1.103902 4.889334 4.852908 7.172293 7.128989 2.252383 2.888194 3.798950 0.000000 9.489023 8.909335 3.104053 9.703462 9.509355 2.917986 4.293914 7.056458 4.990724 5.319187 6.380789 6.644561 2.955796 2.193997 1.105942 4.673041 5.302669 7.070372 7.486038 2.172111 3.649417 3.692463 1.790900 0.000000 10.021416 9.084967 2.480035 9.918436 9.442550 3.403724 4.624181 7.270972 5.034891 5.810205 6.423200 7.051381 3.941437 2.122582 1.099520 4.500095 5.952885 6.973819 7.969278 3.470916 4.377098 4.884385 1.793199 1.784679 0.000000 1.1249613 0.1959609 0.1880716 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= 179 179 180 180 180 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34796 LenC2= 6041 LenP2D= 19464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -1485.70622711941 -1485.14337288410 0.562854235312 -1485.70186839314 -0.558495509038 -1483.49438802293 2.207480370214 -1486.22817643048 -2.733788407552 -1486.24575633737 -0.017579906889 -1486.30976036300 -0.064004025628 -1486.31389215128 -0.004131788282 -1486.31506613694 -0.001173985665 -1486.31532380322 -0.000257666275 -1486.31535981944 -0.000036016220 -1486.31536483408 -0.000005014642 -1486.31546787062 -0.000103036539 -1486.31546793392 -0.000000063307 -1486.31546796942 -0.000000035493 -1486.31546815549 -0.000000186071 -1486.31546818178 -0.000000026292 -1486.31546818276 -0.000000000985 -1486.31546818297 -0.000000000201 -1486.31546818297 0.000000000001 -1486.31546818301 -0.000000000045 -1486.31546818 21 1.483033736467e+03 -5.966293599964e+03 1.766549587873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59768462e+00 -1.58632736e+00 -2.49150187e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019153745 -0.022393049 -0.072367377 -0.081096340 -0.031546810 -0.070370193 0.014908106 0.070399955 0.011829421 0.082140359 -0.143324470 0.128080510 0.054285959 0.202453181 0.014035870 -0.003688967 -0.013077622 -0.004701194 -0.013945410 0.000606759 -0.000743140 -0.073115266 -0.004521583 0.000719626 -0.006457727 0.011445737 -0.003387056 -0.005249496 0.000322889 -0.000326319 0.012695060 0.011409264 -0.002551520 0.013566480 -0.012435218 0.003976446 -0.000470926 -0.001277130 -0.000891133 -0.002031959 -0.056601288 -0.009413079 -0.018529940 0.002033046 0.000809525 0.004014171 -0.005941297 0.001560431 -0.000848837 -0.002298705 0.001120588 -0.000066799 -0.001847474 0.000151693 -0.000053611 0.001582960 -0.000204876 0.000496340 0.001569606 0.002484803 -0.001251451 -0.002451877 0.001018264 -0.000217823 0.004038177 0.001252292 0.000575560 -0.004868681 0.001409566 -0.000178764 -0.002970379 -0.003283232 0.005367538 -0.000305991 -0.000209915 0.202453181 0.040369936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1486.41264709178 -1486.41266564421 -0.000018552430 -1486.41264621826 0.000019425947 -1486.41266520790 -0.000018989637 -1486.41266645624 -0.000001248342 -1486.41266650188 -0.000000045638 -1486.41266652595 -0.000000024077 -1486.41266652622 -0.000000000269 -1486.41266652624 -0.000000000015 -1486.41266652625 -0.000000000013 -1486.41266653 10 1.481117250983e+03 -5.855142208724e+03 1.712555035995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.682551 -88.319967 -18.808407 -18.807865 -18.770345 -14.086821 -10.040319 -9.998801 -9.986006 -9.970451 -9.959952 -9.955992 -9.952775 -9.941294 -9.930654 -9.159874 -7.911862 -6.985662 -6.972493 -6.972446 -5.932189 -5.929803 -5.928535 -1.005412 -0.986197 -0.919647 -0.905180 -0.827349 -0.751111 -0.727130 -0.719625 -0.700714 -0.684511 -0.651187 -0.600280 -0.586765 -0.543881 -0.505128 -0.484667 -0.468727 -0.460541 -0.446786 -0.445419 -0.442583 -0.423985 -0.417255 -0.413514 -0.406988 -0.392096 -0.379777 -0.376047 -0.370030 -0.351686 -0.350049 -0.302535 -0.287385 -0.284929 -0.276032 -0.275459 -0.270637 -0.257886 -0.253076 -0.236555 -0.232363 -0.182082 -0.104389 -0.080350 -0.069966 -0.040375 -0.016724 -0.009544 0.038200 0.049871 0.061837 0.074989 0.078718 0.090515 0.102163 0.117525 0.124707 0.133066 0.143452 0.155052 0.164943 0.166141 0.180002 0.191365 0.204802 0.223286 0.234533 0.243000 0.250413 0.259196 0.274259 0.281475 0.289008 0.297206 0.305552 0.318736 0.326374 0.335135 0.343399 0.349998 0.355348 0.375197 0.378870 0.379742 0.385673 0.396950 0.407744 0.418171 0.429454 0.445723 0.467460 0.474825 0.498269 0.511795 0.517277 0.571451 0.581283 0.589211 0.598593 0.605845 0.615294 0.622282 0.635273 0.656533 0.676263 0.685954 0.698392 0.716362 0.743387 0.761623 0.763506 0.780782 0.791264 0.800986 0.809338 0.820252 0.850315 0.863279 0.910353 0.919462 0.933783 0.949072 0.962733 1.006294 1.017084 1.046441 1.048427 1.060409 1.083656 1.107507 1.140931 1.219098 1.254271 1.272559 1.319641 1.353542 1.423786 1.441824 1.480931 1.635360 5.020486 5.040068 5.060638 5.886622 5.890359 5.919407 7.273312 8.539530 22.246730 22.377332 22.512607 22.515876 22.532553 22.582066 22.590066 22.680130 22.736078 31.480269 41.369622 41.391528 41.512390 191.504842 217.390788 137.017411 121.098075 29.118287 29.118373 29.117093 22.046431 15.958920 15.957511 15.952937 15.956847 15.954236 15.954237 15.954271 15.954038 15.954771 21.399857 18.405899 20.481262 20.498730 20.498735 17.467428 17.473855 17.477740 2.654890 2.442919 2.883028 2.069395 1.595692 1.911574 1.619694 2.675385 1.825112 1.722004 2.336418 1.656156 1.950372 1.372801 1.698743 1.702600 1.646912 1.154525 1.599708 1.815533 1.510737 2.251414 1.405950 1.106177 1.483386 1.482041 1.120127 1.506310 1.833848 1.389994 1.440919 1.560077 2.277234 2.202855 2.348325 2.296329 1.302570 2.282070 2.418471 1.975651 2.213737 3.051760 2.262484 1.457989 2.587272 2.213626 2.821529 2.920023 1.599237 1.181499 1.770820 1.413915 1.311076 1.094225 1.685154 1.071316 1.330249 1.359617 1.396113 1.367855 1.376969 1.550015 1.351331 1.573493 1.198824 1.689931 1.707785 1.354284 1.671459 1.461877 1.773232 1.507697 1.356582 1.640785 1.520917 1.741363 1.922528 1.742673 1.859132 1.909268 2.074346 1.709211 1.914007 2.384699 1.814182 2.482999 1.808528 2.072716 2.020242 2.102945 1.916108 3.132427 2.777140 2.788525 2.508352 3.098475 2.823355 2.683305 2.614468 2.569305 2.430465 2.213251 2.261084 2.342803 2.672012 2.557973 2.990694 3.052064 2.709600 2.694486 2.757308 2.763565 2.651862 2.684851 2.908861 2.818112 2.826268 3.002140 2.805465 2.954024 2.802392 3.020036 2.848967 2.879479 2.819425 2.951530 2.975648 2.686341 2.695822 2.618941 2.704659 2.659089 2.690879 2.910856 4.025433 3.584430 4.073959 3.778697 3.995973 5.041572 13.856891 13.827563 13.886032 16.516175 16.518706 16.539677 29.714718 34.687887 57.408165 57.405032 57.398462 57.407379 57.406087 57.391130 57.388730 57.398365 57.383724 80.070933 105.857901 105.855370 105.846596 495.284550 561.547361 1.481117250983D+03 PT2488.100S 2018-04-24T05:24:58.000+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 24 25 Cl S O O O N C C C C C C C C C H H H H H H H H H H -0.130535 0.897634 -0.216497 -0.485028 -0.481724 -0.236440 0.474439 -0.171685 -0.285512 -0.342581 -0.223750 -0.205544 -0.649584 0.231261 -0.797626 0.307318 0.258223 0.278809 0.276576 0.245937 0.242610 0.252642 0.247019 0.240613 0.273426 0.00000 -14.08682 -10.04032 -9.99880 -9.98601 -9.97045 -9.95995 -9.95599 -9.95278 -9.94129 -9.93065 -9.15987 -7.91186 -6.98566 -6.97249 -6.97245 -5.93219 -5.92980 -5.92853 -1.00541 -0.98620 -0.91965 -0.90518 -0.82735 -0.75111 -0.72713 -0.71963 -0.70071 -0.68451 -0.65119 -0.60028 -0.58677 -0.54388 -0.50513 -0.48467 -0.46873 -0.46054 -0.44679 -0.44542 -0.44258 -0.42398 -0.41725 -0.41351 -0.40699 -0.39210 -0.37978 -0.37605 -0.37003 -0.35169 -0.35005 -0.30253 -0.28739 -0.28493 -0.27603 -0.27546 -0.27064 -0.25789 -0.25308 -0.23655 -0.23236 -0.18208 -0.10439 -0.08035 -0.06997 -0.04038 -0.01672 -0.00954 0.03820 0.04987 0.06184 0.07499 0.07872 0.09052 0.10216 0.11752 0.12471 0.13307 0.14345 0.15505 0.16494 0.16614 0.18000 0.19136 0.20480 0.22329 0.23453 0.24300 0.25041 0.25920 0.27426 0.28148 0.28901 0.29721 0.30555 0.31874 0.32637 0.33513 0.34340 0.35000 0.35535 0.37520 0.37887 0.37974 0.38567 0.39695 0.40774 0.41817 0.42945 0.44572 0.46746 0.47483 0.49827 0.51180 0.51728 0.57145 0.58128 0.58921 0.59859 0.60585 0.61529 0.62228 0.63527 0.65653 0.67626 0.68595 0.69839 0.71636 0.74339 0.76162 0.76351 0.78078 0.79126 0.80099 0.80934 0.82025 0.85031 0.86328 0.91035 0.91946 0.93378 0.94907 0.96273 1.00629 1.01708 1.04644 1.04843 1.06041 1.08366 1.10751 1.14093 1.21910 1.25427 1.27256 1.31964 1.35354 1.42379 1.44182 1.48093 1.63536 5.02049 5.04007 5.06064 5.88662 5.89036 5.91941 7.27331 8.53953 22.24673 22.37733 22.51261 22.51588 22.53255 22.58207 22.59007 22.68013 22.73608 31.48027 41.36962 41.39153 41.51239 191.50484 217.39079 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 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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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22398 0.97439 1.01331 1.08467 0.94426 1.80085 1.80050 1.78432 0.22890 0.22881 0.23097 0.88303 0.87981 0.65859 1.01649 1.00556 0.71655 0.74108 1.22731 0.97833 1.00524 1.15308 0.62414 1.79761 1.79569 1.79699 0.20911 0.20810 0.21061 0.70849 0.69640 0.67944 0.46815 0.24506 0.55644 1.13252 0.85918 0.97383 0.86789 1.31569 1.05265 1.00875 0.42664 0.23516 0.38318 1.13291 0.85882 0.98959 1.01189 1.20945 1.01855 1.01370 0.47136 0.38141 0.37522 1.13292 0.85882 0.99030 1.01166 1.23493 0.83988 1.16638 0.48341 0.28470 0.45629 1.15921 0.83104 0.82061 0.73260 0.95438 0.95716 1.15941 0.09278 0.06105 0.43433 1.17443 0.81409 0.76776 0.32712 0.81352 0.94513 0.79674 -0.10452 -0.14098 0.16696 1.17444 0.81389 0.75112 0.61269 0.74988 0.95163 0.87761 -0.06414 0.00963 0.25183 1.17437 0.81403 0.75619 0.55556 0.92116 0.93421 0.76238 0.02542 0.12468 0.22068 1.17433 0.81407 0.75008 0.55040 0.91238 0.92512 0.79178 0.01398 0.15129 0.24699 1.17439 0.81401 0.75511 0.56456 0.92024 0.93732 0.75615 -0.01341 0.12346 0.19212 1.17437 0.81402 0.75357 0.55963 0.92846 0.92330 0.76565 0.03108 0.07320 0.19935 1.17423 0.81436 0.73252 0.73591 0.95695 0.78168 0.95806 0.21416 0.08682 0.22138 1.17461 0.81415 0.79683 0.25000 0.89606 0.83629 0.72489 0.05536 0.05164 0.16253 1.17418 0.81429 0.72474 0.73055 0.85808 0.95616 0.92654 0.15389 0.26428 0.20260 0.50168 0.17385 0.51611 0.22336 0.50594 0.20660 0.50658 0.20710 0.51419 0.21796 0.50995 0.24507 0.51003 0.23193 0.50679 0.24627 0.50409 0.25237 0.50457 0.21692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S O O O N C C C C C C C C C H H H H H H H H H H -0.218878 0.898741 -0.255489 -0.462912 -0.459283 -0.202574 0.439754 -0.128574 -0.288678 -0.330430 -0.223935 -0.222636 -0.676069 0.237632 -0.805316 0.324471 0.260535 0.287463 0.286319 0.267849 0.244977 0.258044 0.246945 0.243536 0.278508 0.00000 -3.81264584e+00 -1.66743145e+00 -1.46698374e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6908 -4.2382 -0.0037 10.5770 -116.8057 -102.6039 -108.3233 11.7915 2.7207 -1.7592 -7.5614 6.6404 0.9210 11.7915 2.7207 -1.7592 -389.5555 -14.0854 54.2301 -60.2167 -33.0484 12.4541 -73.6723 6.4242 14.1799 -1.9191 -6328.2869 -787.8480 -518.3169 106.4546 141.2476 50.4205 -22.4724 118.7541 -0.9765 -1265.1087 -1183.0859 -220.5290 7.1050 24.2780 20.5513 0 -1486.4126665 7.393E-9 4.108E-5 -5.6217273,4.9369842,0.684743,8.766675,2.0227641,-1.3079234 C01 [X(C9H10Cl1N1O3S1)] -3.8126458 -1.6674314 -0.001467 @ -0.000016983 -0.000027473 -0.000004936 0.000115477 0.000020928 0.000088561 -0.000033419 0.000006824 0.000002426 -0.000006603 0.000037743 -0.000033749 -0.000009469 -0.000040865 -0.000021343 -0.000123794 -0.000057795 -0.000004604 0.000121894 -0.000064911 0.000049286 -0.000163581 -0.000021860 -0.000019187 0.000008402 -0.000018265 -0.000022532 -0.000037547 0.000041504 0.000020021 0.000019678 0.000012736 0.000011755 0.000049351 0.000009730 -0.000047960 0.000024414 0.000046383 -0.000031414 -0.000048471 0.000033926 0.000002260 0.000057592 -0.000009218 0.000040574 0.000031961 -0.000004277 -0.000010699 -0.000008728 -0.000000258 -0.000026530 0.000006768 -0.000010065 -0.000011647 -0.000000723 0.000004818 0.000011631 -0.000008212 0.000013040 0.000035046 -0.000006929 0.000011599 0.000005210 0.000037986 -0.000013493 -0.000005595 -0.000011342 0.000031847 -0.000004655 0.000017507 -0.000007643 -0.000017629 -0.000015228 0.000005047 -0.000004290 237.61919999999986 AuxInfo=1/0/N:15,13,9,10,11,12,14,7,8,6,3,4,5,2;1/E:(3,4)(5,6)(12,13);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.3;/rA:25Cl0S3O1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s2;;s6;s2;s7;s7;s8s9;s8s10;s6;s3s6;s14;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000293146 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.61919999999986 0 1 AuxInfo=1/0/N:15,13,9,10,11,12,14,7,8,6,3,4,5,2;1/E:(3,4)(5,6)(12,13);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.3;/rA:25Cl0S3O1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s2;;s6;s2;s7;s7;s8s9;s8s10;s6;s3s6;s14;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20581.inp" -scrdir="/scratch/" chk=000293146-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 000293146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000054 0.068504 0.016767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.206864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.0572423185 186 424 186 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.61919999999986 AuxInfo=1/0/N:15,13,9,10,11,12,14,7,8,6,3,4,5,2;1/E:(3,4)(5,6)(12,13);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.3;/rA:25Cl0S3O1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s2;;s6;s2;s7;s7;s8s9;s8s10;s6;s3s6;s14;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432783 0.000000 7.866106 6.847943 0.000000 3.283080 1.619585 7.856080 0.000000 3.295033 1.618344 7.049064 2.827988 0.000000 6.940141 6.098221 2.357231 6.800443 6.831476 0.000000 5.627871 4.666322 2.893107 5.423249 5.431712 1.432889 0.000000 3.313104 1.864686 5.124776 2.848860 2.851361 4.233707 2.801643 0.000000 5.159742 4.131355 2.764432 5.231005 4.524506 2.510445 1.429638 2.414883 0.000000 5.101316 4.118785 4.286030 4.514565 5.233560 2.462786 1.429214 2.405409 2.459323 0.000000 4.030908 2.821459 4.088858 4.095166 3.135188 3.788322 2.462816 1.403760 1.406864 2.830453 0.000000 3.964775 2.811490 5.245974 3.130637 4.101496 3.761397 2.470203 1.403057 2.844810 1.405779 2.469980 0.000000 7.516953 6.861060 3.687560 7.324562 7.831518 1.484026 2.486565 5.051476 3.810999 2.815858 4.930020 4.209410 0.000000 7.931998 7.014283 1.263797 7.856802 7.487878 1.423554 2.513393 5.180158 3.011354 3.771320 4.411044 4.966217 2.514527 0.000000 9.333855 8.482305 2.421538 9.239225 9.006468 2.523197 3.872646 6.630473 4.530825 4.951786 5.929729 6.260676 2.864940 1.527669 0.000000 5.933141 4.986747 2.069051 6.192429 5.112829 2.752005 2.183614 3.405390 1.088751 3.447166 2.165594 3.933375 4.193703 2.712196 4.199110 0.000000 5.831407 4.955103 4.845351 5.078736 6.185794 2.700920 2.200914 3.386510 3.459350 1.091793 3.921765 2.143883 2.460403 4.084405 4.996188 4.365623 0.000000 4.083955 2.946266 4.527442 4.419327 2.691486 4.683063 3.457781 2.179487 2.177453 3.924614 1.094260 3.456674 5.917118 5.088791 6.612838 2.505029 5.015757 0.000000 3.977589 2.931117 6.285354 2.691095 4.423490 4.643495 3.466127 2.179479 3.938622 2.182037 3.457089 1.094043 4.837504 5.920121 7.128125 5.027067 2.478731 4.353441 0.000000 8.426161 7.880800 3.859758 8.402733 8.797071 2.127273 3.389681 6.054869 4.578806 3.891600 5.802537 5.278385 1.096334 2.610110 2.378546 4.756472 3.537318 6.726286 5.916713 0.000000 7.912843 7.024844 4.262204 7.269116 8.049462 2.157455 2.935794 5.278711 4.326259 2.923554 5.336410 4.276993 1.106486 3.123930 3.356646 4.808739 2.288761 6.366939 4.749995 1.786584 0.000000 6.906796 6.552972 4.403813 6.986473 7.664361 2.126637 2.657111 4.835919 3.961590 2.641090 4.893190 3.903066 1.102504 3.335640 3.807815 4.494209 2.208138 5.904650 4.419964 1.772836 1.798641 0.000000 9.747731 8.769161 3.208727 9.348566 9.394658 2.808643 4.167955 6.920392 5.046820 5.012851 6.395486 6.370051 2.749903 2.206314 1.103902 4.889335 4.852908 7.172293 7.128989 2.252383 2.888194 3.798950 0.000000 9.489022 8.909336 3.104053 9.703462 9.509355 2.917986 4.293914 7.056459 4.990724 5.319187 6.380788 6.644560 2.955796 2.193997 1.105942 4.673042 5.302670 7.070373 7.486037 2.172111 3.649417 3.692463 1.790901 0.000000 10.021416 9.084968 2.480035 9.918436 9.442550 3.403724 4.624182 7.270973 5.034891 5.810206 6.423201 7.051381 3.941437 2.122582 1.099520 4.500095 5.952886 6.973820 7.969277 3.470916 4.377098 4.884385 1.793199 1.784679 0.000000 C9H10ClNO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.61919999999986 AuxInfo=1/0/N:15,13,9,10,11,12,14,7,8,6,3,4,5,2;1/E:(3,4)(5,6)(12,13);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.3;/rA:25Cl0S3O1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s2;;s6;s2;s7;s7;s8s9;s8s10;s6;s3s6;s14;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1249612 0.1959609 0.1880716 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= 7021 NPrTT= 34796 LenC2= 6041 LenP2D= 19464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -1485.76103457130 -1485.88221521323 -0.121180641929 -1485.56170800964 0.320507203583 -1483.84302895311 1.718679056538 -1483.84327416809 -0.000245214983 -1480.75069814649 3.092576021601 -1483.07408525714 -2.323387110649 -1464.49041032214 18.583674934993 -1483.83425927896 -19.343848956818 -1486.03748880220 -2.203229523239 -1485.11787349960 0.919615302600 -1485.92971974333 -0.811846243728 -1486.31607426217 -0.386354518843 -1486.30255916665 0.013515095521 -1486.40794022630 -0.105381059646 -1486.40992425533 -0.001984029036 -1486.41244889787 -0.002524642534 -1486.41257267235 -0.000123774487 -1486.41261600124 -0.000043328882 -1486.41264994630 -0.000033945062 -1486.41265970128 -0.000009754986 -1486.41266082541 -0.000001124129 -1486.41266117432 -0.000000348907 -1486.41266122852 -0.000000054204 -1486.41266122911 -0.000000000591 -1486.41266122950 -0.000000000381 -1486.41266122957 -0.000000000072 -1486.41266122956 0.000000000005 -1486.41266123 28 1.481117284885e+03 -5.855142320624e+03 1.712555132191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509251. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.00D-14 1.28D-09 XBig12= 1.14D+03 2.57D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.00D-14 1.28D-09 XBig12= 5.77D+02 6.52D+00. 75 vectors produced by pass 2 Test12= 1.00D-14 1.28D-09 XBig12= 4.53D+00 5.10D-01. 75 vectors produced by pass 3 Test12= 1.00D-14 1.28D-09 XBig12= 5.26D-03 1.01D-02. 60 vectors produced by pass 4 Test12= 1.00D-14 1.28D-09 XBig12= 1.56D-06 1.25D-04. 13 vectors produced by pass 5 Test12= 1.00D-14 1.28D-09 XBig12= 2.00D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 1.28D-09 XBig12= 2.45D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.163 2.135 141.511 -3.389 2.996 110.007 501.779 21.110 403.088 -10.881 1.743 328.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210.300S 2018-04-24T05:30:11.000+02:00 -100.68255 -88.31997 -18.80840 -18.80786 -18.77034 -14.08683 -10.04032 -9.99880 -9.98600 -9.97045 -9.95995 -9.95599 -9.95277 -9.94130 -9.93065 -9.15987 -7.91186 -6.98566 -6.97249 -6.97244 -5.93219 -5.92980 -5.92853 -1.00541 -0.98619 -0.91965 -0.90518 -0.82735 -0.75111 -0.72713 -0.71962 -0.70071 -0.68451 -0.65119 -0.60028 -0.58677 -0.54388 -0.50513 -0.48467 -0.46873 -0.46054 -0.44679 -0.44542 -0.44258 -0.42398 -0.41726 -0.41351 -0.40699 -0.39210 -0.37978 -0.37605 -0.37003 -0.35168 -0.35005 -0.30254 -0.28738 -0.28493 -0.27603 -0.27546 -0.27064 -0.25788 -0.25308 -0.23655 -0.23236 -0.18208 -0.10439 -0.08035 -0.06997 -0.04038 -0.01672 -0.00954 0.03820 0.04987 0.06184 0.07499 0.07872 0.09052 0.10217 0.11751 0.12471 0.13306 0.14345 0.15506 0.16495 0.16615 0.18000 0.19137 0.20480 0.22329 0.23453 0.24301 0.25042 0.25919 0.27426 0.28148 0.28902 0.29721 0.30556 0.31873 0.32638 0.33514 0.34340 0.35000 0.35535 0.37519 0.37888 0.37974 0.38568 0.39695 0.40774 0.41817 0.42945 0.44571 0.46744 0.47483 0.49827 0.51179 0.51728 0.57145 0.58128 0.58920 0.59859 0.60585 0.61531 0.62227 0.63527 0.65653 0.67626 0.68595 0.69839 0.71639 0.74338 0.76162 0.76351 0.78078 0.79127 0.80099 0.80934 0.82026 0.85032 0.86328 0.91035 0.91947 0.93379 0.94908 0.96274 1.00628 1.01707 1.04645 1.04843 1.06041 1.08366 1.10751 1.14094 1.21911 1.25428 1.27256 1.31964 1.35355 1.42378 1.44181 1.48092 1.63537 5.02049 5.04007 5.06063 5.88662 5.89036 5.91940 7.27331 8.53953 22.24673 22.37733 22.51261 22.51588 22.53255 22.58207 22.59007 22.68013 22.73608 31.48026 41.36962 41.39153 41.51240 191.50484 217.39079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S O O O N C C C C C C C C C H H H H H H H H H H -0.218880 0.898747 -0.255512 -0.462915 -0.459291 -0.202552 0.439659 -0.128524 -0.288657 -0.330393 -0.223951 -0.222651 -0.676051 0.237671 -0.805304 0.324459 0.260524 0.287465 0.286319 0.267854 0.244967 0.258032 0.246936 0.243538 0.278510 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 S O O O N C C C C C C C C C -0.218880 0.898747 -0.255512 -0.462915 -0.459291 -0.202552 0.439659 -0.128524 0.035802 -0.069869 0.063514 0.063668 0.094803 0.237671 -0.036320 0.00000 3.80063973e+00 -1.69368414e+00 5.52796958e-02 2.74163291e+02 2.13526074e+00 1.41510554e+02 -3.38935903e+00 2.99597766e+00 1.10007095e+02 -4.6851 -1.6311 0.0012 0.0016 0.0019 10.6862 24.8947 40.5134 42.9690 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 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|A|A|A|A|A|A 23.3704 40.4835 42.6649 63.7223 97.2047 109.3138 176.5881 191.0097 196.9549 208.4714 221.9837 237.8257 258.6450 318.0018 341.4327 360.1034 388.5678 411.5705 422.6713 424.2951 464.6285 519.3368 567.8710 582.7545 586.0553 619.1173 707.8848 718.1058 817.5287 823.2665 845.0948 857.0465 958.8728 959.8640 973.5160 985.6306 993.2654 1031.9687 1054.9925 1094.7233 1113.3543 1114.2942 1150.6508 1199.9803 1241.1566 1298.0042 1319.9197 1382.0087 1384.6523 1413.4791 1440.4564 1455.3028 1470.4873 1473.6438 1497.0922 1502.5294 1576.0558 1582.2798 1607.5356 2987.6532 2991.8667 3079.2722 3080.6140 3132.4935 3152.7292 3162.4331 3164.4993 3186.9224 3217.4730 6.1197 5.8655 3.9491 4.2836 7.6404 5.5361 15.1447 3.6596 1.5587 6.0465 3.1111 8.2659 1.4363 6.6276 5.6610 6.4883 4.6549 3.0948 5.7483 3.3696 5.7702 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