Gaussian 09 GINC-KIMIK2026 CBGUSER 000299066 EM64L-G09RevD.01 20-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 216.1728999999999 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,8,7,13,5,6,2,3,4,1/E:(1,2)(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:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s5;s5;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12345.inp" -scrdir="/scratch/" chk=000299066.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 000299066 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 7 13 13 6 6 13 14 15 8 9 10 11 12 11 16 12 17 18 19 20 21 22 23 24 25 1.7623 1.8232 1.2097 1.2209 1.2203 1.3715 1.4774 1.4823 1.4785 1.4035 1.3943 1.4058 1.4026 1.393 1.0923 1.397 1.0996 1.0957 1.0962 1.1034 1.1068 1.1065 1.1088 1.1028 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 14 3 3 4 1 1 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 2 5 5 5 20 20 21 5 5 5 23 23 24 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 15 4 8 8 9 10 10 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 2 5 5 20 21 22 21 22 22 23 24 25 24 25 25 107.4043 123.2689 119.31 117.4202 124.7255 117.5838 117.6906 113.8881 124.3646 121.7041 119.2364 119.4856 121.2779 119.2265 121.1789 119.5942 119.2381 121.176 119.5807 119.2346 119.7603 121.0049 119.3175 119.9734 120.7091 122.9 111.2342 125.8635 110.7697 111.323 111.2893 107.1742 107.1997 108.9066 110.4576 110.6767 110.6424 107.8205 107.8678 109.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 3 3 4 4 1 1 10 10 1 1 9 9 6 6 12 12 6 6 11 11 7 7 16 16 7 7 17 17 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 9 10 2 5 1 2 1 2 20 21 22 20 21 22 23 24 25 23 24 25 11 12 11 12 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 19 161.5502 -20.8123 5.5434 -174.9863 0.7848 -179.764 -179.5769 -0.1257 179.0191 59.8723 -61.8241 -0.6255 -119.7723 118.5313 0.1756 -119.1592 119.5473 179.8348 60.5 -60.7935 -0.1296 179.7866 179.8221 -0.2617 177.4286 -2.7957 -0.2791 179.4966 -177.4719 3.3638 -0.0111 -179.1753 179.9516 0.1249 0.0369 -179.7897 179.7586 -0.138 -0.327 179.7764 0.262 -179.9136 -179.5173 0.3071 0.3101 -179.7941 179.4878 -0.6164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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= 6555 NPrTT= 33240 LenC2= 5677 LenP2D= 18554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.17D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00559 0.00603 0.00647 0.00758 0.01017 0.01638 0.01797 0.01892 0.01990 0.02090 0.02098 0.02119 0.02137 0.02237 0.02292 0.05384 0.07086 0.07245 0.07470 0.07495 0.09520 0.12744 0.15408 0.15591 0.15921 0.15992 0.16003 0.16020 0.16046 0.16061 0.16132 0.16224 0.17507 0.22090 0.22328 0.23236 0.24116 0.24816 0.24951 0.25003 0.25033 0.26035 0.27771 0.28909 0.32669 0.32927 0.32971 0.33288 0.33361 0.33378 0.33514 0.33935 0.34113 0.34207 0.34560 0.34739 0.36933 0.38926 0.41668 0.43984 0.44382 0.45214 0.46185 0.47467 0.51608 0.67833 0.95113 0.96041 RFO step: Lambda=-1.70707481D-06. 1 2 3 0.00162392 0.00000138 0.00000000 0.00000078 0.00000023 0.00000023 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.46154 3.63654 2.37007 2.44331 2.44244 2.59810 2.79101 2.79612 2.79860 2.68061 2.67792 2.66862 2.66902 2.65939 2.06799 2.66009 2.06178 2.06502 2.06514 2.08096 2.08809 2.08912 2.07841 2.08898 2.08930 1.77980 2.15312 2.06939 2.06067 2.16312 2.05963 2.06044 2.03108 2.14629 2.10384 2.07606 2.07831 2.12881 2.09664 2.09217 2.09435 2.08813 2.09985 2.09514 2.07009 2.08874 2.12430 2.07877 2.08586 2.11853 2.13795 1.94476 2.20047 1.89287 1.94352 1.94765 1.89068 1.89056 1.89703 1.89831 1.92545 1.92630 1.90382 1.90561 1.90410 2.44373 -0.76510 0.06331 -3.08253 0.00987 -3.13615 -3.12880 0.00837 3.08872 1.00994 -1.11335 -0.05578 -2.13456 2.02533 0.00377 -2.08369 2.09393 -3.13505 1.06067 -1.04489 -0.00043 -3.13988 3.14087 0.00141 3.06935 -0.08036 -0.00676 3.12672 -3.07585 0.07825 -0.00420 -3.13329 3.13873 0.00811 -0.00506 -3.13568 3.13364 -0.00075 -0.00575 -3.14014 0.01122 -3.14159 -3.12225 0.00813 0.01028 -3.13865 3.13940 -0.00953 -0.00027 -0.00046 -0.00004 -0.00010 -0.00012 -0.00001 -0.00001 -0.00003 -0.00011 0.00012 -0.00004 0.00020 0.00010 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00057 -0.00011 0.00013 -0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00005 0.00004 0.00008 0.00005 -0.00013 -0.00006 0.00005 0.00000 0.00000 0.00003 -0.00003 0.00008 -0.00005 -0.00003 0.00006 -0.00003 -0.00003 -0.00013 -0.00017 0.00030 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00008 0.00007 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00061 -0.00168 0.00004 -0.00021 -0.00024 0.00028 0.00007 -0.00007 -0.00017 0.00029 0.00002 0.00015 0.00000 -0.00032 0.00005 -0.00012 0.00005 0.00006 0.00007 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00106 0.00012 -0.00003 -0.00009 0.00001 0.00000 -0.00001 -0.00133 0.00141 -0.00010 0.00016 0.00015 -0.00030 0.00005 0.00014 -0.00019 -0.00009 0.00023 -0.00016 0.00016 -0.00002 -0.00014 0.00029 0.00004 -0.00033 0.00037 -0.00036 -0.00001 -0.00003 0.00008 0.00009 0.00000 -0.00013 -0.00003 0.00010 0.00004 -0.00009 -0.00010 -0.00004 0.00007 0.00701 0.00649 0.00053 0.00157 0.00057 0.00167 0.00001 0.00110 0.00231 0.00228 0.00219 0.00287 0.00284 0.00275 -0.00037 -0.00034 -0.00040 -0.00091 -0.00088 -0.00094 0.00036 0.00012 -0.00050 -0.00074 -0.00071 -0.00091 -0.00028 -0.00047 0.00108 0.00161 0.00051 0.00103 0.00033 -0.00003 0.00058 0.00022 -0.00011 0.00009 -0.00036 -0.00016 -0.00026 0.00011 -0.00007 0.00030 -0.00019 -0.00039 -0.00071 -0.00091 -0.00047 -0.00111 0.00014 0.00012 0.00013 -0.00003 -0.00008 -0.00009 0.00007 0.00019 -0.00009 0.00026 0.00012 0.00016 -0.00007 0.00014 -0.00012 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00230 -0.00015 0.00028 -0.00013 0.00003 -0.00004 0.00001 0.00063 -0.00077 0.00010 0.00018 0.00006 -0.00025 -0.00018 0.00013 0.00006 0.00000 0.00013 -0.00013 0.00020 -0.00022 0.00001 0.00012 -0.00015 0.00003 -0.00060 0.00011 0.00048 -0.00003 0.00002 0.00005 -0.00024 0.00012 0.00009 -0.00003 -0.00016 -0.00002 0.00005 -0.00009 0.00024 -0.00548 -0.00619 0.00092 -0.00019 -0.00095 -0.00211 -0.00068 -0.00184 -0.00350 -0.00319 -0.00335 -0.00377 -0.00346 -0.00362 0.00120 0.00125 0.00106 0.00145 0.00150 0.00131 -0.00062 -0.00051 -0.00019 -0.00009 -0.00068 -0.00041 0.00005 0.00032 0.00025 -0.00012 -0.00046 -0.00084 -0.00083 -0.00002 -0.00094 -0.00013 0.00042 0.00016 0.00053 0.00027 0.00064 -0.00018 0.00037 -0.00046 0.00018 0.00044 0.00055 0.00081 -0.00108 -0.00278 0.00018 -0.00008 -0.00011 0.00025 -0.00001 -0.00016 -0.00011 0.00048 -0.00007 0.00041 0.00012 -0.00016 -0.00002 0.00001 -0.00007 0.00005 0.00005 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00124 -0.00003 0.00025 -0.00022 0.00004 -0.00004 0.00000 -0.00070 0.00064 -0.00001 0.00034 0.00021 -0.00055 -0.00014 0.00027 -0.00013 -0.00008 0.00037 -0.00029 0.00036 -0.00024 -0.00013 0.00041 -0.00011 -0.00030 -0.00023 -0.00025 0.00047 -0.00006 0.00010 0.00015 -0.00024 -0.00001 0.00006 0.00007 -0.00011 -0.00010 -0.00005 -0.00012 0.00031 0.00153 0.00030 0.00145 0.00138 -0.00037 -0.00045 -0.00067 -0.00074 -0.00120 -0.00091 -0.00116 -0.00090 -0.00062 -0.00087 0.00082 0.00090 0.00065 0.00054 0.00062 0.00037 -0.00026 -0.00039 -0.00070 -0.00083 -0.00140 -0.00132 -0.00023 -0.00015 0.00134 0.00149 0.00004 0.00020 -0.00050 -0.00005 -0.00036 0.00009 0.00031 0.00025 0.00017 0.00011 0.00039 -0.00007 0.00030 -0.00015 -0.00001 0.00005 -0.00016 -0.00010 3.46045 3.63375 2.37026 2.44323 2.44232 2.59835 2.79100 2.79596 2.79849 2.68109 2.67786 2.66904 2.66914 2.65923 2.06797 2.66010 2.06171 2.06508 2.06519 2.08095 2.08813 2.08913 2.07840 2.08898 2.08927 1.77856 2.15310 2.06964 2.06044 2.16315 2.05959 2.06044 2.03038 2.14693 2.10384 2.07639 2.07852 2.12827 2.09651 2.09244 2.09421 2.08805 2.10021 2.09485 2.07045 2.08850 2.12418 2.07918 2.08575 2.11823 2.13772 1.94451 2.20094 1.89281 1.94361 1.94779 1.89044 1.89055 1.89709 1.89838 1.92534 1.92620 1.90378 1.90549 1.90442 2.44526 -0.76479 0.06476 -3.08114 0.00950 -3.13659 -3.12947 0.00763 3.08753 1.00903 -1.11451 -0.05668 -2.13518 2.02446 0.00459 -2.08279 2.09458 -3.13451 1.06129 -1.04452 -0.00068 -3.14027 3.14018 0.00059 3.06795 -0.08168 -0.00699 3.12657 -3.07451 0.07975 -0.00416 -3.13309 3.13823 0.00806 -0.00542 -3.13559 3.13395 -0.00050 -0.00558 -3.14003 0.01160 3.14153 -3.12195 0.00798 0.01027 -3.13860 3.13924 -0.00963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000571 0.000093 0.006265 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.728512e-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 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 7 13 13 6 6 13 14 15 8 9 10 11 12 11 16 12 17 18 19 20 21 22 23 24 25 1.8318 1.9244 1.2542 1.2929 1.2925 1.3749 1.4769 1.4796 1.481 1.4185 1.4171 1.4122 1.4124 1.4073 1.0943 1.4077 1.091 1.0928 1.0928 1.1012 1.105 1.1055 1.0998 1.1054 1.1056 -DE/DX = -0.0003|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 13 13 14 3 3 4 1 1 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 2 5 5 5 20 20 21 5 5 5 23 23 24 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 15 4 8 8 9 10 10 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 2 5 5 20 21 22 21 22 22 23 24 25 24 25 25 101.975 123.3648 118.5675 118.0675 123.9375 118.0079 118.0546 116.3724 122.9733 120.5412 118.9493 119.0786 121.972 120.1288 119.8722 119.9973 119.641 120.3123 120.0428 118.6075 119.6758 121.7136 119.105 119.511 121.3827 122.4953 111.4266 126.0776 108.4534 111.3555 111.592 108.3279 108.321 108.6919 108.7652 110.3202 110.3687 109.081 109.1834 109.0971 -DE/DX = -0.0006|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 3 3 4 4 1 1 10 10 1 1 9 9 6 6 12 12 6 6 11 11 7 7 16 16 7 7 17 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 9 10 2 5 1 2 1 2 20 21 22 20 21 22 23 24 25 23 24 25 11 12 11 12 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 140.0156 -43.8367 3.6272 -176.6158 0.5655 -179.688 -179.2669 0.4796 176.9707 57.8656 -63.7904 -3.1962 -122.3013 116.0427 0.216 -119.3868 119.9734 -179.6254 60.7719 -59.868 -0.0244 -179.9021 179.9588 0.0811 175.8606 -4.6042 -0.3871 179.148 -176.2331 4.4834 -0.2407 -179.5241 179.836 0.4648 -0.29 -179.6612 179.5445 -0.043 -0.3293 -179.9169 0.6426 180.0004 -178.892 0.4658 0.589 -179.8314 179.8745 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1728999999999 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3.596252 10.850161 10.200432 2.133189 9.894839 6.050930 8.517163 7.284118 6.189864 8.441294 7.509858 3.184776 2.822581 1.105608 7.473065 5.469522 9.404982 7.901402 2.581237 3.788299 3.283471 1.797546 1.801137 0.000000 1.6948333 0.2084279 0.1911430 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= 170 171 171 171 171 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 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= 6555 NPrTT= 33240 LenC2= 5661 LenP2D= 18428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1080.74639476792 -1080.44878330690 0.297611461021 -1080.97369287312 -0.524909566220 -1081.04976101762 -0.076068144499 -1081.12304315244 -0.073282134818 -1081.14893474025 -0.025891587815 -1081.15987088625 -0.010936145999 -1081.16620065506 -0.006329768813 -1081.16639895383 -0.000198298769 -1081.16641909815 -0.000020144316 -1081.16642064855 -0.000001550406 -1081.16648811580 -0.000067467241 -1081.16648799640 0.000000119400 -1081.16648819113 -0.000000194736 -1081.16648837038 -0.000000179252 -1081.16648851209 -0.000000141707 -1081.16648851523 -0.000000003142 -1081.16648851543 -0.000000000194 -1081.16648851547 -0.000000000044 -1081.16648851550 -0.000000000030 -1081.16648852 20 1.078031729175e+03 -4.643224230968e+03 1.433629512507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43351787e+00 6.84587928e-01 -3.21007866e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017308143 0.033742947 -0.013680489 -0.025754674 -0.067214651 0.022225616 -0.053912804 0.080903672 0.003315920 -0.031447022 -0.091990579 0.005703836 0.017380267 -0.000253156 0.000755025 0.071032294 0.009578251 -0.007507361 -0.000300046 -0.001766452 0.001950713 0.006789647 0.001127343 -0.000344841 -0.005171127 0.007746541 0.000429567 -0.000749956 -0.021300566 -0.000295117 -0.011196704 0.008064561 0.000329300 -0.007490400 -0.008622840 0.001253835 0.029940704 0.039842050 -0.012551230 0.000697001 0.003706453 -0.000884735 -0.005013700 -0.005677332 0.001353545 0.001889949 0.000733187 -0.000053802 -0.003469931 0.006181354 0.000113069 0.000329147 -0.001866428 0.000094532 -0.000130692 0.002200411 -0.000242361 -0.001398202 -0.004457040 0.001262474 -0.000642812 -0.000281932 -0.001210960 -0.000553881 0.000711187 0.000797815 -0.000719621 0.006117118 -0.001951156 0.001197544 0.001844883 0.000788722 0.001386874 0.000931016 -0.001651914 0.091990579 0.021762312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.18845178193 -1081.18882167367 -0.000369891740 -1081.18881886946 0.000002804205 -1081.18882307083 -0.000004201365 -1081.18881992639 0.000003144437 -1081.18882456097 -0.000004634580 -1081.18891881553 -0.000094254561 -1081.18891895587 -0.000000140340 -1081.18891881468 0.000000141196 -1081.18891900490 -0.000000190222 -1081.18891901142 -0.000000006517 -1081.18891901323 -0.000000001814 -1081.18891901391 -0.000000000681 -1081.18891901396 -0.000000000050 -1081.18891901 14 1.077016732932e+03 -4.608062362802e+03 1.416803843301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.115970 -18.795395 -18.795289 -18.770242 -14.206247 -14.068099 -10.039800 -9.974523 -9.969155 -9.957035 -9.949584 -9.939535 -9.938463 -9.937676 -9.933912 -7.717296 -5.740328 -5.735084 -5.727292 -1.103979 -0.984220 -0.948580 -0.888071 -0.821111 -0.760227 -0.708959 -0.707925 -0.684081 -0.663637 -0.617677 -0.581406 -0.540478 -0.519409 -0.494512 -0.474264 -0.463719 -0.453651 -0.449237 -0.438786 -0.426238 -0.420997 -0.414540 -0.405214 -0.389006 -0.384359 -0.375206 -0.366866 -0.365629 -0.351562 -0.334235 -0.323425 -0.277121 -0.265426 -0.255854 -0.252465 -0.238332 -0.234286 -0.233673 -0.223822 -0.134758 -0.063967 -0.056023 -0.036560 -0.014863 -0.004617 0.054910 0.063988 0.075076 0.078911 0.085029 0.107900 0.121009 0.127653 0.132382 0.134597 0.140386 0.148895 0.157360 0.169123 0.171566 0.184906 0.195595 0.203540 0.211000 0.222204 0.237989 0.251219 0.261183 0.270559 0.273837 0.286383 0.294712 0.307697 0.314994 0.318719 0.322483 0.339138 0.340795 0.345275 0.361678 0.370099 0.371090 0.379404 0.390745 0.398584 0.406212 0.415362 0.428256 0.452379 0.468434 0.491717 0.501876 0.530298 0.536357 0.539738 0.559617 0.572884 0.584543 0.601896 0.610141 0.613828 0.648750 0.660596 0.675175 0.676947 0.685736 0.706024 0.726006 0.737120 0.757505 0.787950 0.810243 0.839506 0.853146 0.860284 0.871756 0.891694 0.906622 0.941544 0.958754 0.980718 0.999875 1.023530 1.027013 1.037980 1.050389 1.082282 1.094442 1.119268 1.179425 1.218842 1.237855 1.311176 1.370291 1.385655 1.440614 1.546779 1.628919 1.741749 5.109463 5.152300 5.297378 7.439662 22.250945 22.356560 22.502232 22.509804 22.535648 22.545957 22.599671 22.672068 22.746889 31.346519 31.458398 41.452980 41.513379 41.556662 191.698936 121.095962 29.116816 29.116992 29.117225 22.046902 22.047275 15.958902 15.954782 15.956063 15.957679 15.957663 15.954402 15.954840 15.954300 15.954655 18.392346 17.451927 17.460855 17.471854 2.494754 2.511218 2.818268 2.081630 1.582746 1.899825 1.700756 1.874393 1.598150 1.728997 2.161826 1.507541 1.712302 1.519507 2.018903 1.689438 1.703575 1.757839 1.117449 1.789623 1.649379 2.023955 1.582179 1.212796 1.014280 1.467573 1.620528 1.314439 1.544736 1.317378 1.403884 1.922125 1.503801 2.168965 1.540524 2.372099 2.293586 2.033579 2.521987 1.810388 2.436553 1.434749 1.972203 2.251686 2.245908 2.330667 1.685456 2.661075 1.256582 1.844126 1.505276 1.851727 0.953201 1.294438 1.103965 1.392506 1.456181 1.755233 1.887685 0.952556 1.562024 1.551886 1.765861 1.339055 2.124730 1.889643 2.079633 1.419233 1.393583 1.348350 1.891069 1.679020 1.447801 1.729880 1.551599 1.905197 1.522138 2.043949 1.728941 1.677403 1.789017 2.419881 1.927627 1.749294 1.636213 2.182900 1.916867 1.976011 2.279169 2.028708 1.718335 2.980218 2.433713 2.131174 2.451468 2.560726 2.368138 2.405657 3.319071 2.793869 2.413295 2.494424 2.117385 2.370425 2.554702 2.486537 2.480486 2.376685 2.506258 2.344686 2.579874 2.664300 2.360570 3.008476 2.753678 2.543798 2.866554 2.736941 2.806131 2.847543 2.953098 2.791337 2.800353 2.772893 3.013007 3.051602 2.725574 2.571683 2.720095 2.646498 2.552787 2.747417 2.675034 2.686793 3.986961 3.916597 3.022185 4.834419 5.137123 5.362872 13.850196 13.855934 13.882453 29.784360 57.408308 57.396567 57.396407 57.405084 57.395196 57.407009 57.393692 57.396956 57.382909 80.066784 80.071948 105.851876 105.846378 105.838859 495.279247 1.077016732932D+03 PT2846.500S 2018-04-20T12:37:53.000+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 S O O O N N C C C C C C C C C H H H H H H H H H H 0.176275 -0.207750 -0.192680 -0.189177 -0.108020 0.035622 -0.189651 0.349695 -0.237464 -0.090181 -0.350139 -0.384799 0.002397 -0.625070 -0.633645 0.258820 0.306517 0.285557 0.285041 0.239052 0.256928 0.255613 0.278255 0.239734 0.239067 0.00000 -14.06810 -10.03980 -9.97452 -9.96916 -9.95703 -9.94958 -9.93953 -9.93846 -9.93768 -9.93391 -7.71730 -5.74033 -5.73508 -5.72729 -1.10398 -0.98422 -0.94858 -0.88807 -0.82111 -0.76023 -0.70896 -0.70793 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172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74107 1.22730 0.97840 1.00708 1.08204 0.86497 1.78967 1.79983 1.80529 0.21179 0.21064 0.21018 0.59261 0.71646 0.78169 0.33943 0.67096 0.84594 1.13254 0.85916 0.97594 0.85676 1.22144 1.07358 1.08023 0.37760 0.28108 0.36106 1.13276 0.85883 0.99086 0.93081 1.20339 1.04980 1.03267 0.36688 0.28428 0.36312 1.13276 0.85883 0.99114 0.93070 1.30906 0.92126 1.05526 0.42300 0.21370 0.37507 1.15918 0.83117 0.82107 0.66438 0.94014 1.00667 1.13092 0.04428 0.15912 0.34363 1.15967 0.83047 0.89508 0.64583 1.00338 0.94286 0.96104 0.17985 0.05717 0.30131 1.17447 0.81400 0.75091 0.62708 0.83197 0.93668 0.78871 -0.00294 0.00887 0.22496 1.17440 0.81402 0.76954 0.35490 0.77630 0.94994 0.84727 -0.06227 -0.21079 0.20435 1.17439 0.81407 0.75458 0.54333 0.90774 0.93613 0.76831 -0.03705 0.15069 0.21232 1.17439 0.81406 0.75849 0.52440 0.92036 0.92718 0.76258 -0.03778 0.05284 0.21714 1.17439 0.81406 0.75724 0.54748 0.93037 0.92610 0.75728 0.10897 0.10982 0.21457 1.17439 0.81404 0.75673 0.55953 0.91632 0.94670 0.75063 0.08630 0.14661 0.21160 1.17459 0.81431 0.78446 0.35919 0.85323 0.83243 0.78532 0.05958 0.13105 0.17593 1.17425 0.81443 0.73423 0.70959 0.92084 0.84388 0.92720 0.18325 0.12184 0.19123 1.17426 0.81439 0.73446 0.70941 0.89492 0.86444 0.92618 0.17119 0.15329 0.18716 0.51246 0.22870 0.50977 0.20914 0.50630 0.20549 0.50623 0.20605 0.51110 0.25110 0.50811 0.23245 0.50849 0.23338 0.50503 0.21420 0.51044 0.24977 0.51053 0.25094 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 S O O O N N C C C C C C C C C H H H H H H H H H H 0.124642 -0.219392 -0.213402 -0.210766 -0.100541 0.023350 -0.154717 0.382328 -0.224510 -0.113664 -0.340284 -0.362835 0.029906 -0.620744 -0.629703 0.258844 0.281089 0.288216 0.287719 0.237801 0.259438 0.258129 0.280773 0.239790 0.238531 0.00000 3.61922689e+00 6.33845317e-01 -5.28678162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1992 1.6111 -1.3438 9.4353 -92.5031 -91.8979 -96.4263 -2.6421 0.9573 2.0733 1.1060 1.7112 -2.8172 -2.6421 0.9573 2.0733 286.3756 8.4697 35.8964 -13.9083 3.7261 -10.0135 -21.8901 -2.9284 8.5983 -1.2790 -5886.0145 -692.2664 -248.1112 -8.8539 192.5985 65.5135 66.5151 116.7667 53.0093 -1120.4576 -1005.0468 -167.1402 -8.3084 41.4356 33.9465 0 -1081.188919 9.76E-9 9.725E-5 0.8222796,1.2722508,-2.0945304,-1.9643161,0.7117527,1.5414844 C01 [X(C9H10N2O3S1)] 3.6192269 0.6338453 -0.5286782 @ 0.000059328 -0.000201070 0.000115778 -0.000143462 0.000094806 -0.000072505 0.000027707 -0.000090210 -0.000055569 0.000005706 0.000128876 -0.000010433 0.000006573 0.000043631 0.000004296 0.000082524 -0.000038586 0.000097633 0.000284221 -0.000202551 0.000026165 -0.000438535 -0.000134569 0.000038505 -0.000073568 0.000175267 0.000064343 0.000072221 0.000004243 -0.000007671 0.000264097 0.000097771 -0.000109470 0.000157069 0.000031154 -0.000036784 -0.000203926 0.000090534 -0.000050635 -0.000046255 -0.000039683 -0.000042297 0.000052439 0.000018301 -0.000027799 -0.000022885 -0.000002850 0.000010580 -0.000018168 -0.000018530 0.000041459 -0.000018139 0.000006720 0.000001364 -0.000009290 -0.000019423 0.000003234 -0.000006681 0.000024586 0.000029108 0.000002583 0.000015605 -0.000009181 0.000009068 -0.000010927 -0.000012840 0.000010930 -0.000003889 -0.000007628 -0.000022409 0.000024601 0.000015875 -0.000031147 0.000006193 -0.000005529 216.1728999999999 AuxInfo=1/0/N:14,15,11,12,9,10,8,7,13,5,6,2,3,4,1/E:(1,2)(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:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s5;s5;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000299066 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,8,7,13,5,6,2,3,4,1/E:(1,2)(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:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s5;s5;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13247.inp" -scrdir="/scratch/" chk=000299066-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 000299066 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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| 0.000482 0.000107 0.081515 0.017846 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.066895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.0528803579 178 412 178 59 59 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 0 216.1728999999999 AuxInfo=1/0/N:14,15,11,12,9,10,8,7,13,5,6,2,3,4,1/E:(1,2)(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:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s5;s5;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805252 0.000000 6.789473 7.383178 0.000000 6.825011 6.726134 2.282135 0.000000 2.743438 2.343942 9.061225 8.723422 0.000000 6.103630 6.411099 1.292946 1.292483 8.226466 0.000000 1.831766 3.068596 5.016120 5.014918 4.159932 4.276480 0.000000 4.623338 5.097706 2.379764 2.379956 6.788905 1.480953 2.795530 0.000000 2.770558 4.312846 4.179794 4.803794 5.274339 3.776741 1.418518 2.424416 0.000000 2.861650 2.939998 4.810250 4.183958 4.620713 3.782334 1.417096 2.431139 2.462383 0.000000 4.098126 5.200232 2.773253 3.651436 6.511003 2.492397 2.448814 1.412173 1.407288 2.845023 0.000000 4.157378 4.120715 3.652789 2.776837 5.987098 2.494230 2.441877 1.412382 2.834110 1.407657 2.470078 0.000000 1.924372 1.254190 7.737185 7.350746 1.374855 6.869120 2.919134 5.445518 4.124488 3.277548 5.266095 4.624435 0.000000 2.943496 3.689098 9.677484 9.584507 1.476937 8.957194 4.702134 7.480801 5.624972 5.449257 6.981702 6.837546 2.510990 0.000000 4.160718 2.835438 10.093308 9.550513 1.479642 9.186049 5.372873 7.811171 6.536402 5.590653 7.682272 6.886874 2.454615 2.535180 0.000000 2.863962 4.835665 4.842512 5.776385 5.371653 4.661306 2.180846 3.421212 1.094332 3.450841 2.172081 3.928309 4.414842 5.473202 6.707435 0.000000 3.025247 2.418409 5.777930 4.841521 4.185852 4.661804 2.181570 3.423474 3.451037 1.091049 3.936055 2.170183 2.912248 5.159600 4.984007 4.351493 0.000000 4.957939 6.204626 2.430477 3.975773 7.416709 2.692425 3.450600 2.171724 2.188924 3.937455 1.092763 3.450756 6.222317 7.789498 8.614377 2.528923 5.028490 0.000000 5.045435 4.568992 3.975996 2.432839 6.600031 2.692422 3.443112 2.170184 3.926583 2.185848 3.449612 1.092823 5.254927 7.564446 7.343610 5.020816 2.523019 4.335730 0.000000 4.041995 4.446451 10.749603 10.620618 2.103234 10.019640 5.782539 8.547749 6.703714 6.477114 8.059614 7.868509 3.386734 1.101195 2.536005 6.519363 6.111600 8.857530 8.553619 0.000000 2.800326 4.037817 9.355459 9.515415 2.142636 8.762718 4.541769 7.293317 5.218908 5.521697 6.609261 6.848209 2.840075 1.104972 3.291343 4.879153 5.445756 7.306499 7.685880 1.788532 0.000000 2.880580 4.072041 9.643335 9.518013 2.145977 8.907409 4.662127 7.433487 5.615023 5.375182 6.960764 6.767362 2.881242 1.105516 3.255141 5.495850 5.063172 7.783250 7.479591 1.788895 1.796134 0.000000 4.400864 2.346549 9.709162 8.991649 2.108562 8.739384 5.268093 7.442702 6.476992 5.246767 7.482652 6.436331 2.496435 3.448168 1.099847 6.799338 4.566431 8.448866 6.773721 3.608641 4.121340 4.094965 0.000000 4.760967 3.585573 10.664857 10.261401 2.132453 9.831561 6.020231 8.460988 7.049643 6.375130 8.222241 7.643122 3.180623 2.828309 1.105441 7.097904 5.875177 9.084634 8.153500 2.551338 3.354356 3.760776 1.796267 0.000000 4.754984 3.596253 10.850160 10.200431 2.133189 9.894839 6.050929 8.517162 7.284117 6.189864 8.441293 7.509858 3.184776 2.822580 1.105608 7.473065 5.469522 9.404982 7.901401 2.581236 3.788299 3.283471 1.797546 1.801137 0.000000 C9H10N2O3S 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 0 216.1728999999999 AuxInfo=1/0/N:14,15,11,12,9,10,8,7,13,5,6,2,3,4,1/E:(1,2)(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:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s5;s5;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6948337 0.2084279 0.1911430 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5661 LenP2D= 18428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1080.74969582513 -1080.24383626237 0.505859562760 -1080.88952889164 -0.645692629278 -1081.01277932640 -0.123250434760 -1081.12601883859 -0.113239512184 -1081.11653286543 0.009485973158 -1081.16424349426 -0.047710628829 -1081.18867793723 -0.024434442972 -1081.18882898410 -0.000151046870 -1081.18890636431 -0.000077380207 -1081.18891371475 -0.000007350438 -1081.18891601381 -0.000002299058 -1081.18894161152 -0.000025597715 -1081.18894070462 0.000000906905 -1081.18894186255 -0.000001157937 -1081.18894170786 0.000000154695 -1081.18894187763 -0.000000169773 -1081.18894190177 -0.000000024142 -1081.18894190213 -0.000000000360 -1081.18894190221 -0.000000000074 -1081.18894190222 -0.000000000014 -1081.18894190 21 1.077016596437e+03 -4.608062257342e+03 1.416803838645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 15931 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= 9.00D-15 1.28D-09 XBig12= 7.52D+02 2.05D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 5.06D+02 5.18D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 1.80D+00 1.45D-01. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 1.33D-03 4.91D-03. 59 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 2.30D-07 5.88D-05. 14 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 4.00D-11 8.44D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 1.25D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.118 4.146 134.808 6.915 -9.701 73.942 469.462 22.153 351.575 30.689 -41.288 132.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1055.100S 2018-04-20T12:42:25.000+02:00 -88.11597 -18.79540 -18.79529 -18.77024 -14.20624 -14.06810 -10.03980 -9.97452 -9.96916 -9.95703 -9.94958 -9.93954 -9.93846 -9.93768 -9.93392 -7.71730 -5.74033 -5.73509 -5.72729 -1.10398 -0.98422 -0.94858 -0.88807 -0.82112 -0.76022 -0.70896 -0.70793 -0.68408 -0.66364 -0.61767 -0.58141 -0.54048 -0.51941 -0.49452 -0.47426 -0.46372 -0.45365 -0.44924 -0.43879 -0.42624 -0.42100 -0.41454 -0.40521 -0.38900 -0.38436 -0.37521 -0.36687 -0.36563 -0.35156 -0.33424 -0.32342 -0.27712 -0.26542 -0.25585 -0.25247 -0.23833 -0.23429 -0.23367 -0.22382 -0.13476 -0.06397 -0.05602 -0.03656 -0.01486 -0.00462 0.05491 0.06399 0.07507 0.07891 0.08503 0.10790 0.12099 0.12765 0.13239 0.13460 0.14039 0.14891 0.15737 0.16912 0.17157 0.18492 0.19559 0.20355 0.21101 0.22221 0.23800 0.25123 0.26118 0.27054 0.27385 0.28638 0.29474 0.30771 0.31504 0.31873 0.32250 0.33915 0.34080 0.34526 0.36165 0.37011 0.37108 0.37930 0.39080 0.39860 0.40621 0.41534 0.42826 0.45237 0.46844 0.49171 0.50185 0.53028 0.53637 0.53974 0.55962 0.57289 0.58454 0.60188 0.61013 0.61384 0.64878 0.66059 0.67518 0.67694 0.68573 0.70601 0.72602 0.73712 0.75752 0.78795 0.81026 0.83951 0.85315 0.86029 0.87175 0.89169 0.90662 0.94156 0.95875 0.98072 0.99989 1.02355 1.02706 1.03798 1.05039 1.08228 1.09443 1.11927 1.17945 1.21884 1.23786 1.31121 1.37030 1.38565 1.44061 1.54679 1.62891 1.74175 5.10947 5.15230 5.29737 7.43966 22.25094 22.35656 22.50223 22.50980 22.53564 22.54595 22.59967 22.67206 22.74689 31.34652 31.45839 41.45298 41.51338 41.55666 191.69894 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 S O O O N N C C C C C C C C C H H H H H H H H H H 0.124515 -0.219399 -0.213410 -0.210764 -0.100526 0.023307 -0.154634 0.382554 -0.224538 -0.113666 -0.340344 -0.362997 0.029926 -0.620812 -0.629630 0.258863 0.281090 0.288223 0.287768 0.237807 0.259464 0.258142 0.280754 0.239789 0.238519 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 S O O O N N C C C C C C C C C 0.124515 -0.219399 -0.213410 -0.210764 -0.100526 0.023307 -0.154634 0.382554 0.034324 0.167424 -0.052121 -0.075230 0.029926 0.134602 0.129431 0.00000 -3.61455196e+00 -8.16602729e-01 -2.17961729e-01 2.64117780e+02 4.14599255e+00 1.34808492e+02 6.91479129e+00 -9.70126257e+00 7.39419504e+01 -67.4571 -6.0478 -0.0011 -0.0010 -0.0003 2.0506 9.3158 24.5374 30.7923 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 -67.4527 24.4857 30.7447 57.9579 75.0452 111.1772 119.0506 131.2797 182.6876 190.1484 245.9143 267.1851 292.9807 330.9263 361.6152 400.1319 408.0557 446.4201 480.0776 506.8939 525.8996 605.3042 621.1396 651.3027 662.4035 692.3467 725.5902 788.8105 835.2524 851.2161 870.7417 977.9271 985.0207 999.4434 1054.6801 1062.3212 1086.1114 1090.8767 1092.1855 1108.8273 1134.0385 1181.1865 1221.4063 1243.5520 1291.7263 1336.6902 1356.4947 1393.2623 1406.2374 1424.4703 1443.9572 1460.0975 1470.0304 1478.8429 1486.3809 1488.1963 1587.4282 1588.4503 1662.8401 2980.6619 2985.4617 3064.6989 3066.1311 3110.3871 3129.1457 3156.4962 3179.6615 3187.4120 3202.1688 1.0907 6.0274 4.5631 8.3567 5.6850 3.6879 5.6466 1.1812 7.3143 5.9427 2.8781 6.2022 6.1686 7.4774 5.2248 4.6356 2.9017 4.3272 4.3237 7.6796 7.7239 11.1348 7.1669 6.0001 4.7203 8.8026 4.5912 9.4027 1.2685 1.5566 4.9687 1.3497 1.3668 3.8113 1.5580 2.5301 2.2071 1.2318 3.0866 1.3103 1.3516 1.3826 5.0616 4.9646 1.2569 3.3070 6.2441 9.8638 4.2098 1.1507 1.1770 2.1661 1.0419 1.0618 1.0524 1.0865 6.3361 7.9227 9.3047 1.0347 1.0359 1.1027 1.1022 1.0993 1.0985 1.0903 1.0899 1.0955 1.0963 0.0029 0.0021 0.0025 0.0165 0.0189 0.0269 0.0472 0.0120 0.1438 0.1266 0.1025 0.2609 0.3120 0.4825 0.4025 0.4373 0.2847 0.5081 0.5871 1.1626 1.2586 2.4037 1.6291 1.4996 1.2203 2.4860 1.4242 3.4471 0.5214 0.6645 2.2196 0.7605 0.7814 2.2431 1.0211 1.6823 1.5340 0.8636 2.1693 0.9492 1.0241 1.1365 4.4490 4.5234 1.2357 3.4813 6.7695 11.2813 4.9049 1.3757 1.4458 2.7208 1.3265 1.3681 1.3699 1.4178 9.4072 11.7780 15.1585 5.4164 5.4398 6.1022 6.1052 6.2658 6.3373 6.4007 6.4923 6.5578 6.6232 0.2570 0.7116 2.6574 0.2886 1.0708 1.2293 5.6280 0.2451 3.3237 0.6611 4.6213 6.1994 2.7475 10.0430 25.1509 4.8277 2.4453 4.2778 12.0331 2.3293 13.8583 13.8140 1.3465 61.0356 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