Gaussian 09 GINC-KIMIK2029 CBGUSER 000236856 EM64L-G09RevD.01 12-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 228.11739999999986 0 1 AuxInfo=1/0/N:16,17,13,12,11,15,10,8,9,14,6,7,5,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;;s9s10;s8;s10s12;s1s2s10;s5s6;s15;s1;s11;s12;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13208.inp" -scrdir="/scratch/" chk=000236856.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 000236856 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 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 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 R26 R27 1 1 2 3 4 5 6 6 6 7 8 8 9 10 10 10 11 12 12 13 15 16 16 16 17 17 17 14 17 14 7 7 15 8 15 21 9 9 12 11 11 13 14 18 13 19 20 16 22 23 24 25 26 27 1.3813 1.4539 1.2094 1.2165 1.2338 1.2084 1.4006 1.4376 1.051 1.4588 1.4306 1.421 1.4145 1.3885 1.4176 1.4769 1.1044 1.3788 1.101 1.0976 1.496 1.1012 1.1048 1.1011 1.0948 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 8 8 15 3 3 4 6 6 9 7 7 8 11 11 13 9 9 10 8 8 13 10 10 12 1 1 2 5 5 6 15 15 15 22 22 23 1 1 1 25 25 26 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 15 21 21 4 9 9 9 12 12 8 11 11 13 14 14 10 18 18 13 19 19 12 20 20 2 10 10 6 16 16 22 23 24 23 24 24 25 26 27 26 27 27 116.1621 126.8818 116.2117 116.9065 123.1527 118.4687 118.3786 120.3522 121.46 118.1878 123.866 116.4131 119.7209 119.6885 118.8141 121.4974 120.7334 119.1123 120.1543 121.2631 119.2134 119.5235 120.4064 118.9435 120.6501 121.5499 110.2073 128.2428 122.0683 125.2205 112.7112 112.7726 110.1184 112.8095 106.7326 107.3056 106.7383 109.5387 102.445 109.6021 112.1134 110.7009 112.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 17 17 14 14 14 15 15 21 21 8 8 21 21 3 3 4 4 6 6 12 12 6 6 9 9 7 7 8 8 13 13 14 14 11 11 14 14 11 11 13 13 8 8 19 19 5 5 5 6 6 6 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 14 14 17 17 17 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 16 16 2 10 25 26 27 9 12 9 12 5 16 5 16 8 11 8 11 7 11 7 11 13 19 13 19 10 18 10 18 9 18 9 18 12 20 12 20 1 2 1 2 10 20 10 20 22 23 24 22 23 24 -0.0391 179.9735 -61.3395 179.4925 60.2981 -179.9739 0.0282 0.0108 -179.9871 -0.0005 179.9908 -179.985 0.0062 -179.9906 0.0083 0.0101 -179.991 -0.0105 179.9907 179.9875 -0.0113 -179.9909 0.0081 0.0111 -179.9899 -179.9942 0.0053 0.0047 -179.9958 0.0025 -179.9969 -179.9981 0.0024 -0.0029 179.9967 179.9977 -0.0026 179.9795 -0.0068 -0.0211 179.9926 -0.0041 179.9963 179.9969 -0.0027 118.8837 -0.2149 -119.3447 -61.1072 179.7942 60.6644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6548 LenP2D= 21724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.70D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00819 0.00923 0.00936 0.01030 0.01071 0.01194 0.01420 0.01520 0.01640 0.01716 0.01725 0.01779 0.01940 0.01969 0.02045 0.02085 0.02124 0.02186 0.04264 0.07236 0.07492 0.08219 0.10170 0.10649 0.12342 0.15001 0.15940 0.16000 0.16000 0.16000 0.16017 0.16030 0.16043 0.16413 0.18925 0.21628 0.22675 0.23455 0.23964 0.24651 0.24921 0.25000 0.25000 0.25016 0.25293 0.27490 0.30452 0.32302 0.33087 0.33246 0.33523 0.33555 0.33608 0.33968 0.34087 0.34258 0.34263 0.34922 0.36243 0.37402 0.39241 0.39828 0.41006 0.42127 0.42636 0.43277 0.46118 0.48404 0.49152 0.57952 0.67885 0.86953 0.98990 0.99775 1.04514 RFO step: Lambda=-1.58664152D-06. 1 2 3 0.00223252 0.00000414 0.00000000 0.00000183 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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.63927 2.80131 2.37131 2.42754 2.48195 2.38508 2.64361 2.66624 1.96152 2.78225 2.73107 2.70075 2.66841 2.65542 2.69019 2.81667 2.06647 2.64486 2.06128 2.06604 2.87864 2.08913 2.07699 2.08908 2.08407 2.07617 2.08409 2.01363 2.24660 1.96868 2.06790 2.12412 2.08083 2.07824 2.10563 2.13333 2.04423 2.14149 2.02535 2.11635 2.07880 2.06314 2.14124 2.10060 2.08714 2.09545 2.11273 2.05591 2.11454 2.11366 2.07569 2.09383 2.14934 1.94741 2.18643 2.16279 2.15000 1.97040 1.93828 1.89992 1.93872 1.90336 1.87934 1.90366 1.92261 1.82819 1.92269 1.94196 1.90554 1.94199 0.00279 3.14004 -1.05164 3.14158 1.05154 -3.13988 0.00184 0.00260 -3.13886 -0.00134 -3.14068 3.13932 -0.00002 -3.14027 0.00206 -0.00112 3.14121 0.00025 3.14107 -3.14147 -0.00065 -3.14100 0.00050 0.00072 -3.14097 3.14080 -0.00048 -0.00007 -3.14134 0.00073 -3.14118 -3.14054 0.00073 -0.00067 3.14113 3.14059 -0.00079 -3.14044 -0.00330 0.00148 3.13862 -0.00007 3.14131 -3.14157 -0.00019 2.09353 -0.00220 -2.09857 -1.05030 3.13716 1.04079 0.00021 0.00019 -0.00004 0.00000 0.00014 -0.00010 -0.00004 0.00009 0.00005 0.00015 -0.00011 0.00000 -0.00004 0.00006 -0.00008 0.00009 0.00004 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 0.00001 -0.00005 0.00027 0.00002 0.00006 -0.00008 0.00014 -0.00012 -0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00019 0.00020 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00005 0.00001 0.00001 0.00002 0.00004 0.00012 0.00003 -0.00005 -0.00006 -0.00007 -0.00014 0.00014 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00006 -0.00007 0.00003 -0.00007 0.00008 -0.00002 -0.00013 -0.00015 0.00008 0.00006 -0.00005 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00014 0.00014 -0.00014 0.00014 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00005 -0.00005 0.00006 0.00005 0.00004 0.00043 0.00009 -0.00012 0.00017 -0.00065 -0.00021 -0.00022 0.00023 -0.00002 0.00104 -0.00036 0.00007 -0.00015 0.00023 -0.00024 -0.00027 0.00002 -0.00007 0.00008 0.00000 0.00017 -0.00005 -0.00016 -0.00006 -0.00013 -0.00002 -0.00013 0.00067 -0.00014 0.00053 -0.00039 0.00041 -0.00055 0.00013 0.00024 0.00003 -0.00027 -0.00029 -0.00010 0.00039 -0.00007 0.00008 -0.00001 -0.00020 0.00018 0.00002 0.00008 0.00013 -0.00022 0.00008 0.00008 -0.00016 -0.00057 0.00035 0.00022 0.00005 0.00005 -0.00010 -0.00004 -0.00012 -0.00011 0.00012 0.00005 0.00011 0.00014 0.00017 0.00012 -0.00009 -0.00021 -0.00011 -0.00207 0.00199 -0.00094 -0.00100 -0.00102 -0.00019 -0.00040 -0.00176 -0.00197 0.00050 -0.00166 0.00214 -0.00002 -0.00214 -0.00276 -0.00035 -0.00098 -0.00121 -0.00055 -0.00101 -0.00035 0.00047 0.00017 0.00026 -0.00004 0.00091 0.00055 0.00029 -0.00007 -0.00013 0.00023 -0.00028 0.00008 0.00004 0.00004 0.00020 0.00019 -0.00188 0.00228 -0.00204 0.00213 -0.00011 -0.00011 0.00020 0.00020 -0.00101 -0.00105 -0.00104 0.00114 0.00109 0.00110 -0.00002 0.00013 0.00009 -0.00011 0.00049 0.00007 0.00012 0.00000 0.00001 -0.00037 0.00011 -0.00007 -0.00001 -0.00009 0.00010 0.00036 0.00005 0.00005 0.00002 0.00000 -0.00006 0.00003 0.00006 0.00003 0.00007 0.00004 0.00006 -0.00009 0.00022 -0.00010 -0.00012 0.00007 0.00012 -0.00020 -0.00001 -0.00002 0.00004 0.00019 -0.00005 -0.00014 -0.00003 -0.00004 0.00007 0.00015 -0.00019 0.00004 0.00006 -0.00014 0.00008 -0.00008 -0.00004 0.00011 0.00005 0.00011 -0.00016 -0.00007 0.00018 -0.00011 -0.00008 0.00024 -0.00013 0.00000 -0.00005 0.00002 0.00005 0.00030 0.00000 -0.00012 -0.00007 -0.00014 -0.00089 0.00086 0.00107 0.00101 0.00101 0.00018 0.00027 0.00105 0.00114 0.00080 -0.00004 -0.00011 -0.00095 0.00072 0.00106 0.00081 0.00115 0.00071 0.00035 0.00062 0.00027 -0.00029 -0.00005 -0.00021 0.00003 -0.00046 -0.00036 -0.00012 -0.00003 -0.00008 -0.00018 0.00001 -0.00009 0.00014 -0.00001 0.00004 -0.00011 -0.00099 0.00081 -0.00089 0.00090 0.00001 0.00016 -0.00024 -0.00008 -0.00028 -0.00038 -0.00048 0.00055 0.00045 0.00035 0.00040 0.00022 -0.00002 0.00006 -0.00015 -0.00014 -0.00010 0.00023 -0.00001 0.00068 -0.00025 0.00000 -0.00016 0.00014 -0.00014 0.00009 0.00007 -0.00002 0.00010 -0.00001 0.00011 -0.00002 -0.00009 -0.00003 -0.00006 0.00002 -0.00007 0.00058 0.00008 0.00043 -0.00052 0.00048 -0.00042 -0.00006 0.00023 0.00001 -0.00023 -0.00010 -0.00015 0.00025 -0.00010 0.00004 0.00006 -0.00005 -0.00001 0.00006 0.00014 0.00000 -0.00013 0.00000 0.00004 -0.00004 -0.00051 0.00047 0.00005 -0.00002 0.00023 -0.00021 -0.00012 0.00012 -0.00024 0.00012 0.00000 0.00013 0.00019 0.00048 0.00012 -0.00022 -0.00028 -0.00026 -0.00296 0.00286 0.00013 0.00002 -0.00001 0.00000 -0.00013 -0.00070 -0.00083 0.00129 -0.00171 0.00203 -0.00097 -0.00142 -0.00170 0.00046 0.00017 -0.00050 -0.00021 -0.00038 -0.00009 0.00018 0.00011 0.00005 -0.00001 0.00045 0.00019 0.00017 -0.00009 -0.00022 0.00005 -0.00027 -0.00001 0.00019 0.00002 0.00025 0.00008 -0.00287 0.00309 -0.00293 0.00303 -0.00011 0.00006 -0.00004 0.00012 -0.00128 -0.00143 -0.00152 0.00169 0.00154 0.00146 2.63968 2.80153 2.37129 2.42760 2.48180 2.38494 2.64351 2.66646 1.96151 2.78293 2.73082 2.70075 2.66825 2.65556 2.69005 2.81676 2.06654 2.64484 2.06138 2.06603 2.87875 2.08911 2.07690 2.08905 2.08401 2.07619 2.08402 2.01421 2.24668 1.96911 2.06739 2.12460 2.08040 2.07818 2.10585 2.13333 2.04400 2.14139 2.02520 2.11659 2.07870 2.06318 2.14131 2.10054 2.08713 2.09551 2.11287 2.05591 2.11441 2.11367 2.07573 2.09379 2.14882 1.94787 2.18649 2.16276 2.15023 1.97019 1.93816 1.90004 1.93848 1.90348 1.87934 1.90379 1.92280 1.82867 1.92281 1.94174 1.90526 1.94174 -0.00017 -3.14029 -1.05151 -3.14159 1.05153 -3.13989 0.00171 0.00189 -3.13969 -0.00004 3.14080 3.14135 -0.00099 3.14150 0.00036 -0.00066 3.14138 -0.00025 3.14086 3.14133 -0.00074 -3.14083 0.00061 0.00077 -3.14097 3.14125 -0.00029 0.00010 -3.14143 0.00052 -3.14113 -3.14082 0.00072 -0.00048 3.14116 3.14084 -0.00071 3.13988 -0.00021 -0.00145 -3.14153 -0.00018 3.14137 3.14157 -0.00007 2.09225 -0.00363 -2.10009 -1.04861 3.13870 1.04225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000073 0.008352 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.490949e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 5 6 6 6 7 8 8 9 10 10 10 11 12 12 13 15 16 16 16 17 17 17 14 17 14 7 7 15 8 15 21 9 9 12 11 11 13 14 18 13 19 20 16 22 23 24 25 26 27 1.3966 1.4824 1.2548 1.2846 1.3134 1.2621 1.3989 1.4109 1.038 1.4723 1.4452 1.4292 1.4121 1.4052 1.4236 1.4905 1.0935 1.3996 1.0908 1.0933 1.5233 1.1055 1.0991 1.1055 1.1028 1.0987 1.1029 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 8 8 15 3 3 4 6 6 9 7 7 8 11 11 13 9 9 10 8 8 13 10 10 12 1 1 2 5 5 6 15 15 15 22 22 23 1 1 1 25 25 26 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 15 21 21 4 9 9 9 12 12 8 11 11 13 14 14 10 18 18 13 19 19 12 20 20 2 10 10 6 16 16 22 23 24 23 24 24 25 26 27 26 27 27 115.3723 128.7209 112.797 118.4822 121.7028 119.2225 119.0745 120.6437 122.2306 117.1258 122.6981 116.0441 121.2578 119.1064 118.2093 122.6843 120.3552 119.5845 120.0603 121.0507 117.795 121.1543 121.104 118.9282 119.9677 123.1479 111.5782 125.2734 123.9186 123.1859 112.8954 111.0555 108.8572 111.0804 109.0547 107.6782 109.072 110.1574 104.7475 110.1621 111.2661 109.1793 111.268 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D48 D49 D50 17 17 14 14 14 15 15 21 21 8 8 21 21 3 3 4 4 6 6 12 12 6 6 9 9 7 7 8 8 13 13 14 14 11 11 14 14 11 11 13 13 8 8 19 19 5 5 5 6 6 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 14 14 17 17 17 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 16 2 10 25 26 27 9 12 9 12 5 16 5 16 8 11 8 11 7 11 7 11 13 19 13 19 10 18 10 18 9 18 9 18 12 20 12 20 1 2 1 2 10 20 10 20 22 23 24 22 23 0.1597 -180.089 -60.2546 -180.0005 60.2488 -179.902 0.1057 0.1489 -179.8434 -0.0766 180.0524 179.8699 -0.001 180.0759 0.1181 -0.0641 179.9781 0.0144 179.97 180.007 -0.0373 -179.9662 0.0284 0.0412 -179.9642 179.9544 -0.0272 -0.004 -179.9857 0.0421 -179.9764 -179.9399 0.0416 -0.0384 179.9735 179.9427 -0.0454 180.0661 -0.189 0.0848 -180.1703 -0.0043 179.9837 180.0013 -0.0107 119.9504 -0.126 -120.2391 -60.1776 179.7461 -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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,13,12,11,15,10,8,9,14,6,7,5,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;;s9s10;s8;s10s12;s1s2s10;s5s6;s15;s1;s11;s12;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262465 0.000000 6.235975 4.929722 0.000000 7.089388 6.381785 2.154934 0.000000 6.727166 7.616355 6.379697 4.929510 0.000000 6.338345 6.517851 4.163908 2.616616 2.317637 0.000000 6.054713 5.180194 1.216489 1.233807 5.192869 2.951311 0.000000 4.972002 5.139030 3.624585 2.844259 2.921352 1.400642 2.549642 0.000000 4.780307 4.319852 2.302090 2.315418 4.341637 2.456354 1.458759 1.430647 0.000000 2.344863 2.419729 4.063644 4.744663 5.197447 4.234407 3.733538 2.833783 2.436415 0.000000 3.632564 2.906970 2.675158 3.561764 5.287839 3.742090 2.442250 2.460514 1.414504 1.388487 0.000000 4.074808 4.839801 4.747845 4.256606 2.783064 2.461403 3.816528 1.420992 2.446741 2.426821 2.803250 0.000000 2.696082 3.668494 4.923357 5.018335 4.092247 3.722315 4.269960 2.440069 2.813542 1.417646 2.426404 1.378808 0.000000 1.381271 1.209409 4.946608 6.022282 6.566377 5.711106 4.905034 4.310538 3.777532 1.476882 2.466934 3.785541 2.525598 0.000000 7.080295 7.615633 5.597428 3.917217 1.208391 1.437574 4.382512 2.538763 3.821496 5.229179 4.997822 3.005689 4.384222 6.682439 0.000000 8.542140 8.934604 6.246735 4.252064 2.404842 2.442371 5.055522 3.795656 4.874259 6.596468 6.184441 4.476053 5.849665 8.067402 1.495975 0.000000 1.453927 2.669271 7.332967 8.399767 8.147555 7.784520 7.305535 6.409803 6.116616 3.695214 4.863559 5.525640 4.147596 2.406813 8.531307 9.995556 0.000000 4.022966 2.622763 2.323827 3.852989 6.342992 4.630084 2.623072 3.457414 2.177287 2.165219 1.104396 3.907644 3.432040 2.676636 5.963502 7.051208 5.028104 0.000000 4.708356 5.792182 5.738544 4.962212 2.034484 2.699506 4.721522 2.181446 3.446144 3.423349 3.904250 1.101034 2.146994 4.670802 2.669241 4.155052 6.118257 5.008646 0.000000 2.321294 3.946170 5.989131 6.102942 4.514411 4.615082 5.366759 3.438135 3.910991 2.172659 3.412604 2.156110 1.097585 2.736790 5.046659 6.541311 3.669890 4.327562 2.480957 0.000000 7.026993 6.902563 3.717253 1.810738 3.220727 1.050972 2.528249 2.089666 2.604155 4.788789 4.011700 3.381972 4.528356 6.239169 2.130397 2.529803 8.448148 4.714720 3.738466 5.499898 0.000000 8.927625 9.169434 6.153720 4.107114 3.135846 2.761350 5.013373 4.109478 5.022952 6.901734 6.369119 4.935324 6.272420 8.368389 2.173891 1.101174 10.374615 7.158631 4.731299 7.024024 2.587211 0.000000 9.164306 9.758536 7.331075 5.355723 2.573378 3.390548 6.131414 4.656303 5.846896 7.372065 7.099810 5.100941 6.475192 8.821308 2.143697 1.104783 10.607327 8.019482 4.563477 7.034100 3.615800 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7.440054 8.734409 8.910594 8.282893 7.519242 6.899442 6.428217 4.101478 5.121355 6.136199 4.760310 2.724710 9.143813 10.593166 1.102852 5.116041 6.815855 4.422650 8.807224 10.813478 11.254454 10.958248 1.797691 1.817240 0.000000 0.7675276 0.2547917 0.1917597 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6530 LenP2D= 21569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.05D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 182 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -871.101810072654 -871.138093504284 -0.036283431630 -869.079683080282 2.058410424002 -871.272758916426 -2.193075836144 -871.478899521092 -0.206140604666 -871.128438260645 0.350461260447 -871.506717916054 -0.378279655409 -871.556419697783 -0.049701781729 -871.560442905275 -0.004023207492 -871.562659424407 -0.002216519132 -871.562702971445 -0.000043547038 -871.562708479773 -0.000005508328 -871.562724156001 -0.000015676228 -871.562714660288 0.000009495712 -871.562725842621 -0.000011182333 -871.562726251548 -0.000000408927 -871.562726258393 -0.000000006845 -871.562726301484 -0.000000043091 -871.562726309768 -0.000000008284 -871.562726310288 -0.000000000520 -871.562726310376 -0.000000000088 -871.562726310391 -0.000000000015 -871.562726310 22 8.688075567194e+02 -4.384127184861e+03 1.471650679331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23891485e-01 -1.21751678e+00 3.18069860e-02 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010071980 -0.015664011 0.000343401 0.033066613 0.061843623 -0.001360454 0.054351825 0.080118017 -0.001556331 -0.095511095 0.000674071 -0.001591076 0.021019633 -0.073177342 0.002620297 -0.017481669 0.002258276 -0.000345944 0.030386324 -0.062030465 0.002406438 -0.016279303 0.004455767 -0.000387135 0.018907826 -0.013787048 0.000730116 0.003429867 -0.004505400 0.000196195 -0.004573843 0.018281319 -0.000622641 -0.011152411 -0.016558117 0.000303534 0.013640097 -0.002889792 0.000303221 -0.028557646 -0.044472032 0.000908428 -0.004949023 0.071594321 -0.002321664 -0.021917760 -0.003489599 -0.000269740 0.001003927 -0.006227871 0.000298723 -0.002901484 -0.006075521 0.000121411 0.001824349 0.008770774 -0.000248539 -0.002121856 0.003028034 -0.000132927 0.012129907 -0.010735315 0.000521135 0.002025219 0.003044165 0.002328262 0.003875026 0.000344586 0.000066380 0.002124940 0.002928268 -0.002423114 0.005523309 0.001877812 -0.002954143 0.006855498 -0.001702104 0.000143324 0.005353713 0.002095581 0.002922842 0.095511095 0.023712340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.586893467838 -871.586929774202 -0.000036306364 -871.586925206885 0.000004567317 -871.586930094252 -0.000004887367 -871.586930358457 -0.000000264205 -871.586930411430 -0.000000052974 -871.586930421729 -0.000000010298 -871.586930421946 -0.000000000217 -871.586930422006 -0.000000000060 -871.586930421986 0.000000000020 -871.586930422 10 8.677588241255e+02 -4.351796955427e+03 1.456132065397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822412 -18.817697 -18.817582 -18.772987 -18.769783 -14.229768 -14.065419 -10.044153 -10.037191 -10.009532 -9.996546 -9.961736 -9.953561 -9.951638 -9.947559 -9.936574 -9.920839 -1.125698 -1.021968 -0.982864 -0.969169 -0.943927 -0.896802 -0.825923 -0.765289 -0.735168 -0.697012 -0.678249 -0.654367 -0.615862 -0.589166 -0.554685 -0.536971 -0.509219 -0.499486 -0.485725 -0.475804 -0.464902 -0.451806 -0.437281 -0.433165 -0.430474 -0.414979 -0.410228 -0.406328 -0.388582 -0.382836 -0.371871 -0.371599 -0.370213 -0.353460 -0.340897 -0.318345 -0.304088 -0.285330 -0.278083 -0.275057 -0.268712 -0.258994 -0.243785 -0.235904 -0.230859 -0.154806 -0.108305 -0.064090 -0.053054 -0.004029 0.025638 0.041568 0.061042 0.083420 0.083729 0.088601 0.104306 0.115282 0.125588 0.137224 0.140790 0.153946 0.157082 0.162888 0.163552 0.166086 0.173519 0.187814 0.189334 0.211870 0.212403 0.219128 0.222623 0.229812 0.236699 0.243525 0.254100 0.267770 0.271072 0.272416 0.281566 0.293968 0.296476 0.297774 0.318905 0.319341 0.326329 0.335062 0.350990 0.360065 0.361326 0.363952 0.374203 0.390273 0.409842 0.412590 0.414087 0.439165 0.471054 0.481783 0.483486 0.486462 0.505575 0.514037 0.523055 0.534683 0.575702 0.578613 0.588190 0.600658 0.606361 0.625056 0.657381 0.661784 0.674746 0.687029 0.694113 0.714742 0.715641 0.749484 0.755395 0.786061 0.813156 0.815683 0.822416 0.835371 0.851851 0.884249 0.905854 0.910814 0.936468 0.945413 0.971474 0.979147 1.027823 1.033896 1.036254 1.059592 1.061159 1.083963 1.102528 1.120451 1.139151 1.185986 1.196766 1.258348 1.287650 1.332577 1.373525 1.397247 1.448907 1.562501 1.646655 1.658727 1.722976 1.740893 22.233169 22.383769 22.478217 22.496773 22.543869 22.585954 22.595052 22.636647 22.695485 22.748476 31.327156 31.479926 41.436917 41.493287 41.513443 41.540021 41.541588 29.116032 29.116691 29.116583 29.117064 29.117145 22.047120 22.043501 15.956010 15.958744 15.956504 15.953735 15.958460 15.952949 15.952762 15.953950 15.953417 15.954678 2.483464 2.487004 2.471979 2.794465 2.816215 2.097916 1.692164 1.845994 1.678561 1.589768 1.758715 1.880737 1.637301 1.727114 1.567861 2.041460 1.623673 2.152336 1.680013 1.704306 2.022564 1.728561 1.307786 1.899374 1.155860 1.453322 2.011642 1.483810 1.107308 1.603713 1.292190 1.797084 1.627961 1.474686 1.463708 2.156513 1.715041 2.367994 2.406239 1.694699 1.976957 2.585811 2.463216 1.703505 2.423480 2.464955 1.900468 1.707987 2.194890 2.116606 2.324689 2.809508 1.637414 1.324817 1.869383 1.374562 1.934950 1.545226 1.895682 1.772544 1.962194 2.034102 1.908546 1.103704 1.157320 1.612735 1.564311 2.263393 1.944301 2.026218 1.191750 1.814489 2.230706 1.210216 1.566985 1.251234 1.464288 1.955774 1.299423 1.491402 1.751880 1.806355 1.369308 1.446772 1.322893 1.834449 2.367414 2.001737 1.727616 2.666534 1.551012 2.068281 2.381284 2.412410 1.580315 1.476907 2.673058 2.086788 2.362750 1.577884 3.028982 2.086913 2.552146 2.706734 2.050538 2.652937 2.764075 2.045381 2.288610 2.715082 2.313432 2.227853 2.593678 2.648307 2.500956 2.425829 2.662891 2.493685 2.370769 2.643254 2.398232 2.518859 2.690394 2.751352 2.449000 2.911559 2.544941 2.707872 2.783541 2.794695 2.888254 2.775094 2.873084 2.845945 2.937856 2.505427 2.524780 2.697061 2.628273 2.940114 2.885240 3.034332 2.971267 2.897748 2.878680 2.788416 2.837566 2.938014 3.954395 3.461527 3.466908 4.861596 5.060491 4.983313 5.395985 5.366113 57.412578 57.405069 57.410482 57.391188 57.405698 57.406037 57.386863 57.391098 57.400995 57.383304 80.066058 80.072905 105.851164 105.848736 105.846038 105.840379 105.838371 8.677588241255D+02 PT1830.100S 2018-01-12T00:26:27.000+01:00 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 26 27 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.289687 -0.212785 -0.161152 -0.238471 -0.202382 -0.474619 0.047332 0.358727 0.156260 0.296673 -0.522979 -0.283133 -0.349690 0.164580 0.246218 -0.811728 -0.499072 0.313963 0.319383 0.284496 0.368758 0.253332 0.265544 0.253171 0.242353 0.232336 0.242574 0.00000 -14.22977 -14.06542 -10.04415 -10.03719 -10.00953 -9.99655 -9.96174 -9.95356 -9.95164 -9.94756 -9.93657 -9.92084 -1.12570 -1.02197 -0.98286 -0.96917 -0.94393 -0.89680 -0.82592 -0.76529 -0.73517 -0.69701 -0.67825 -0.65437 -0.61586 -0.58917 -0.55469 -0.53697 -0.50922 -0.49949 -0.48572 -0.47580 -0.46490 -0.45181 -0.43728 -0.43317 -0.43047 -0.41498 -0.41023 -0.40633 -0.38858 -0.38284 -0.37187 -0.37160 -0.37021 -0.35346 -0.34090 -0.31835 -0.30409 -0.28533 -0.27808 -0.27506 -0.26871 -0.25899 -0.24379 -0.23590 -0.23086 -0.15481 -0.10830 -0.06409 -0.05305 -0.00403 0.02564 0.04157 0.06104 0.08342 0.08373 0.08860 0.10431 0.11528 0.12559 0.13722 0.14079 0.15395 0.15708 0.16289 0.16355 0.16609 0.17352 0.18781 0.18933 0.21187 0.21240 0.21913 0.22262 0.22981 0.23670 0.24353 0.25410 0.26777 0.27107 0.27242 0.28157 0.29397 0.29648 0.29777 0.31891 0.31934 0.32633 0.33506 0.35099 0.36006 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0.86146 0.95192 0.93123 0.14520 0.24630 0.20586 1.17437 0.81431 0.75228 0.67330 0.66166 0.98452 0.98158 0.05271 0.19977 0.20339 0.49998 0.17680 0.50152 0.17452 0.50956 0.20867 0.46642 0.17102 0.50327 0.24879 0.50465 0.22828 0.50331 0.24897 0.50931 0.24446 0.51274 0.25179 0.50932 0.24450 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 26 27 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.287957 -0.241464 -0.178941 -0.257228 -0.239985 -0.433558 0.029333 0.357889 0.200026 0.291715 -0.488874 -0.301802 -0.342525 0.173009 0.219917 -0.783795 -0.497883 0.323218 0.323962 0.281768 0.362567 0.247942 0.267076 0.247720 0.246231 0.235466 0.246174 0.00000 6.54156855e-02 -1.20299363e+00 3.75455353e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1663 -3.0577 0.0954 3.0637 -76.3532 -118.4283 -96.9835 -11.4385 0.7163 0.3880 20.9018 -21.1733 0.2715 -11.4385 0.7163 0.3880 17.0618 -19.4508 -11.0809 46.5809 -53.9149 -0.7841 0.5610 8.5376 -2.3359 -2.8746 -4032.3840 -1816.2943 -108.4528 -244.3762 -17.0212 -58.1676 28.9904 -38.7710 23.8278 -1206.1972 -827.4797 -280.8554 6.0187 -11.6161 -0.5996 0 -871.5869304 9.543E-9 1.205E-4 15.540003,-15.7418504,0.2018474,-8.5042204,0.532537,0.288448 C01 [X(C10H10N2O5)] 0.0654157 -1.2029936 0.0375455 @ 0.000120158 0.000048002 0.000183444 0.000039687 -0.000066066 0.000219273 0.000089189 -0.000052738 0.000136943 -0.000145189 -0.000059449 0.000067453 -0.000011288 0.000105639 0.000120133 0.000198393 0.000042804 0.000004820 -0.000030578 0.000230675 -0.000345867 -0.000065946 0.000089093 0.000027333 0.000110231 -0.000254998 0.000093904 -0.000070808 -0.000039184 0.000136224 -0.000098934 0.000016077 0.000048052 0.000076312 0.000101422 -0.000032766 0.000006282 0.000046409 0.000033141 -0.000253025 0.000070931 -0.000574104 -0.000035729 -0.000192854 -0.000324706 -0.000090823 -0.000017228 0.000105357 0.000057145 -0.000092701 -0.000012651 0.000009353 0.000036387 -0.000000401 -0.000016267 -0.000042248 -0.000000205 -0.000006824 0.000002367 -0.000001174 -0.000086199 0.000018371 0.000108685 0.000006707 0.000006906 -0.000010911 0.000024530 0.000039366 0.000000485 0.000038162 -0.000001817 0.000007837 0.000025709 -0.000013695 0.000053173 0.000083601 0.000014487 0.000003816 0.000026152 -0.000035959 -0.000047286 228.11739999999986 AuxInfo=1/0/N:16,17,13,12,11,15,10,8,9,14,6,7,5,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;;s9s10;s8;s10s12;s1s2s10;s5s6;s15;s1;s11;s12;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000236856 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:16,17,13,12,11,15,10,8,9,14,6,7,5,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;;s9s10;s8;s10s12;s1s2s10;s5s6;s15;s1;s11;s12;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13805.inp" -scrdir="/scratch/" chk=000236856-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236856 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 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 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| 0.000570 0.000121 0.006645 0.001755 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.597301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.3191631042 190 448 190 62 62 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 27 27 27 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 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,13,12,11,15,10,8,9,14,6,7,5,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;;s9s10;s8;s10s12;s1s2s10;s5s6;s15;s1;s11;s12;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332780 0.000000 6.315512 4.890056 0.000000 7.228172 6.432312 2.269024 0.000000 6.938340 7.767555 6.514649 4.965241 0.000000 6.438012 6.541853 4.236064 2.619635 2.360298 0.000000 6.111969 5.146155 1.284598 1.313394 5.252504 2.953829 0.000000 5.067591 5.172198 3.709232 2.892078 2.990596 1.398939 2.560330 0.000000 4.832146 4.298738 2.380036 2.402509 4.424012 2.471172 1.472306 1.445222 0.000000 2.388188 2.440588 4.128414 4.840735 5.327395 4.270961 3.754096 2.872186 2.444163 0.000000 3.681967 2.887316 2.723433 3.646308 5.397479 3.764171 2.446875 2.490064 1.412060 1.405186 0.000000 4.174300 4.896995 4.831756 4.314269 2.883715 2.476321 3.830117 1.429175 2.452487 2.458467 2.830295 0.000000 2.774736 3.720732 4.992999 5.093538 4.219254 3.750946 4.281565 2.462700 2.811379 1.423588 2.438705 1.399600 0.000000 1.396642 1.254845 4.993179 6.125211 6.720420 5.760777 4.927416 4.362276 3.792372 1.490517 2.485208 3.837712 2.557326 0.000000 7.217710 7.664786 5.637907 3.859622 1.262128 1.410911 4.353577 2.533181 3.821566 5.280920 5.019193 3.045643 4.443732 6.754218 0.000000 8.695401 8.978700 6.261344 4.146603 2.453193 2.446117 5.014340 3.809241 4.880961 6.659893 6.207886 4.539588 5.929274 8.147990 1.523312 0.000000 1.482387 2.733293 7.389783 8.540580 8.399683 7.904785 7.359239 6.524664 6.174410 3.752941 4.913846 5.656097 4.256689 2.433593 8.700014 10.177009 0.000000 4.050033 2.572590 2.349799 3.934753 6.437529 4.640132 2.624846 3.475679 2.171268 2.170198 1.093527 3.923806 3.434461 2.682731 5.966180 7.049717 5.047068 0.000000 4.825014 5.860784 5.805503 4.984998 2.127562 2.692785 4.715155 2.164770 3.436715 3.452410 3.921028 1.090783 2.174467 4.728788 2.711580 4.227557 6.277922 5.014517 0.000000 2.412117 4.026505 6.054499 6.171190 4.635809 4.636840 5.374337 3.451575 3.904623 2.174311 3.423576 2.163996 1.093302 2.773341 5.110345 6.630244 3.809485 4.331329 2.510065 0.000000 7.058076 6.839833 3.722173 1.751296 3.263987 1.037992 2.468027 2.039541 2.553874 4.759307 3.961233 3.355842 4.502168 6.217446 2.113034 2.546335 8.491022 4.652775 3.708177 5.472277 0.000000 9.033420 9.156671 6.118112 3.956103 3.176050 2.741896 4.929755 4.089533 4.989339 6.920665 6.346176 4.965148 6.312264 8.400234 2.180071 1.105518 10.503177 7.108853 4.774398 7.074831 2.582928 0.000000 9.319043 9.807562 7.340510 5.244813 2.569438 3.371575 6.082650 4.652331 5.841799 7.428125 7.115771 5.148768 6.546803 8.899695 2.147272 1.099097 10.798687 8.011660 4.624341 7.119021 3.618630 1.795427 0.000000 9.031109 9.153061 6.112562 3.950410 3.177810 2.738241 4.924758 4.086008 4.984961 6.917600 6.342204 4.962707 6.309831 8.397549 2.180366 1.105495 10.500723 7.104575 4.772807 7.072987 2.576287 1.785091 1.795600 0.000000 2.130836 2.714711 7.438220 8.733020 8.910525 8.281951 7.517928 6.898374 6.426871 4.100477 5.119969 6.135224 4.759406 2.724674 9.143445 10.592420 1.102841 5.114538 6.814961 4.422023 8.805685 10.960223 11.253353 10.810194 0.000000 2.057598 3.798802 8.305624 9.285628 8.583808 8.382751 8.163212 7.044671 6.888400 4.445153 5.724455 6.005813 4.640083 3.312836 9.032443 10.541181 1.098664 5.988550 6.462005 3.953626 9.062810 10.921490 11.070369 10.919330 1.817210 0.000000 2.130903 2.716631 7.440054 8.734409 8.910594 8.282893 7.519242 6.899443 6.428216 4.101478 5.121355 6.136198 4.760310 2.724709 9.143813 10.593166 1.102852 5.116041 6.815855 4.422649 8.807224 10.813478 11.254453 10.958248 1.797691 1.817239 0.000000 C10H10N2O5 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 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,13,12,11,15,10,8,9,14,6,7,5,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;;s9s10;s8;s10s12;s1s2s10;s5s6;s15;s1;s11;s12;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7675276 0.2547917 0.1917597 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6530 LenP2D= 21569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.05D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 182 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -871.092666304262 -871.124470906298 -0.031804602036 -868.952091643256 2.172379263042 -871.204084430012 -2.251992786757 -871.203946574415 0.000137855597 -871.496527428123 -0.292580853708 -871.462443772083 0.034083656040 -871.546936865447 -0.084493093364 -871.583952089783 -0.037015224336 -871.586505388755 -0.002553298972 -871.586871733215 -0.000366344460 -871.586963285066 -0.000091551851 -871.586966528726 -0.000003243660 -871.586930527810 0.000036000917 -871.586918275337 0.000012252472 -871.586931110993 -0.000012835656 -871.586931933007 -0.000000822014 -871.586931997127 -0.000000064120 -871.586932036378 -0.000000039251 -871.586932039765 -0.000000003387 -871.586932039963 -0.000000000198 -871.586932039959 0.000000000004 -871.586932039984 -0.000000000025 -871.586932040 23 8.677588231684e+02 -4.351796997240e+03 1.456132078928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 6.72D+02 1.74D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 6.74D+02 8.34D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 1.82D+00 1.49D-01. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 1.07D-03 3.49D-03. 71 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 2.35D-07 5.88D-05. 18 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 2.56D-11 9.30D-07. 2 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 5.12D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.695 3.729 173.849 -0.009 0.006 64.555 462.807 39.166 443.017 -0.043 -0.008 97.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1392.900S 2018-01-12T00:32:37.000+01:00 -18.82241 -18.81770 -18.81758 -18.77299 -18.76978 -14.22977 -14.06542 -10.04415 -10.03719 -10.00953 -9.99655 -9.96174 -9.95356 -9.95164 -9.94756 -9.93658 -9.92084 -1.12570 -1.02197 -0.98287 -0.96917 -0.94393 -0.89680 -0.82592 -0.76529 -0.73517 -0.69701 -0.67825 -0.65437 -0.61586 -0.58917 -0.55469 -0.53697 -0.50922 -0.49949 -0.48572 -0.47580 -0.46490 -0.45181 -0.43728 -0.43317 -0.43047 -0.41498 -0.41023 -0.40633 -0.38858 -0.38284 -0.37187 -0.37160 -0.37021 -0.35346 -0.34090 -0.31835 -0.30409 -0.28533 -0.27808 -0.27506 -0.26871 -0.25899 -0.24378 -0.23590 -0.23086 -0.15481 -0.10830 -0.06409 -0.05305 -0.00403 0.02564 0.04157 0.06104 0.08342 0.08373 0.08860 0.10431 0.11528 0.12559 0.13722 0.14079 0.15395 0.15708 0.16289 0.16355 0.16609 0.17352 0.18781 0.18933 0.21187 0.21240 0.21913 0.22262 0.22981 0.23670 0.24352 0.25410 0.26777 0.27107 0.27242 0.28157 0.29397 0.29648 0.29778 0.31891 0.31934 0.32633 0.33506 0.35099 0.36006 0.36133 0.36395 0.37420 0.39027 0.40984 0.41259 0.41409 0.43917 0.47105 0.48178 0.48349 0.48646 0.50557 0.51404 0.52305 0.53468 0.57570 0.57861 0.58819 0.60066 0.60636 0.62506 0.65738 0.66178 0.67474 0.68703 0.69411 0.71474 0.71564 0.74948 0.75540 0.78606 0.81316 0.81568 0.82241 0.83537 0.85185 0.88425 0.90585 0.91081 0.93647 0.94541 0.97147 0.97915 1.02782 1.03390 1.03625 1.05959 1.06116 1.08397 1.10253 1.12045 1.13916 1.18598 1.19677 1.25835 1.28765 1.33258 1.37352 1.39725 1.44891 1.56250 1.64666 1.65873 1.72297 1.74090 22.23317 22.38377 22.47822 22.49677 22.54387 22.58595 22.59505 22.63665 22.69548 22.74848 31.32716 31.47993 41.43692 41.49329 41.51344 41.54002 41.54159 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 26 27 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.287954 -0.241468 -0.178942 -0.257230 -0.239978 -0.433560 0.029335 0.357878 0.200003 0.291709 -0.488858 -0.301777 -0.342527 0.173016 0.219908 -0.783798 -0.497888 0.323217 0.323967 0.281768 0.362568 0.247943 0.267075 0.247719 0.246231 0.235466 0.246176 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 17 O O O O O N N C C C C C C C C C C -0.287954 -0.241468 -0.178942 -0.257230 -0.239978 -0.070992 0.029335 0.357878 0.200003 0.291709 -0.165641 0.022191 -0.060759 0.173016 0.219908 -0.021060 0.229985 0.00000 7.65084412e-02 -1.20292847e+00 -1.11421838e-03 2.42695322e+02 3.72887564e+00 1.73849484e+02 -8.92969356e-03 5.52116020e-03 6.45550113e+01 -42.2074 -4.6782 -0.0003 0.0005 0.0006 4.4745 7.0155 46.7078 50.1390 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 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|A|A|A|A|A|A -42.2050 46.7032 50.1357 54.0056 87.9092 97.9214 102.1096 132.1900 154.6444 158.3243 194.0268 234.8696 253.5287 294.1487 324.5712 331.0457 363.4424 421.0503 433.7182 476.5818 523.3509 530.5233 587.8570 597.4646 661.9694 663.6502 681.8916 729.1153 740.8658 753.0621 804.0669 845.5755 888.6872 899.9957 931.5227 948.6771 968.4524 988.7957 1021.4678 1037.5507 1064.5366 1088.3720 1115.1730 1146.8432 1151.2636 1162.5162 1215.2876 1234.6504 1267.6757 1305.4545 1339.0516 1360.0880 1382.5028 1425.1474 1427.4323 1447.7991 1452.8195 1463.1897 1464.2168 1496.4796 1512.9628 1575.4448 1620.2646 1630.0373 1640.9905 2993.7803 3006.3956 3078.4316 3108.9857 3140.4204 3152.7500 3176.4786 3178.5684 3197.0958 3257.1903 1.0516 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6.2911 6.3851 6.4706 6.4818 6.5003 6.6018 6.7499 0.8924 3.7638 0.5896 0.7326 4.3592 2.1905 1.9965 3.2553 8.1684 0.4363 6.7683 5.2632 0.5462 6.9654 12.0876 1.1274 1.0378 2.3005 0.5735 14.8445 8.3796 8.1207 0.0014 0.5817 14.3454 18.0728 15.7543 6.5893 13.7230 9.5048 2.8069 1.8893 51.3754 68.5169 1.2460 33.8643 14.2299 49.7714 3.2682 12.0785 33.6346 124.6307 0.0146 112.0950 134.6937 227.3016 418.7768 11.5202 172.7583 15.7909 527.6362 65.1478 71.5630 43.0350 21.8410 30.4797 15.1547 13.0234 20.2724 20.7876 401.1785 225.6052 217.9050 113.5698 110.3357 2.2837 38.3270 9.0482 23.9458 8.6906 14.4955 1.0176 13.8622 7.7125 133.2910 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 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