Gaussian 09 GINC-KIMIK2035 CBGUSER 000284504 EM64L-G09RevD.01 29-Mar-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 244.26749999999993 0 1 AuxInfo=1/0/N:11,13,12,14,9,8,10,6,7,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,7.3,8.1,9.1,10.1,11.1/rA:24SSSO1O1O1O1CCC3CC3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2s8;s1s3;s2;s10;s12;s3s13;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31901.inp" -scrdir="/scratch/" chk=000284504.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 000284504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 2 3 3 8 8 8 9 9 10 11 11 11 12 12 13 13 14 4 5 8 10 6 7 9 11 10 14 9 15 16 17 18 12 19 20 21 13 22 14 23 24 1.4554 1.4497 1.776 1.7157 1.4487 1.4536 1.7746 1.7512 1.7123 1.7199 1.5159 1.118 1.1127 1.1128 1.1173 1.3725 1.1028 1.0986 1.0968 1.4352 1.087 1.3705 1.082 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 10 1 1 1 9 9 15 2 2 2 8 8 17 1 1 3 2 2 2 19 19 20 10 10 13 12 12 14 3 3 13 1 1 1 1 1 1 2 2 2 2 2 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 8 10 8 10 10 7 9 11 9 11 11 14 9 15 16 15 16 16 8 17 18 17 18 18 3 12 12 19 20 21 20 21 21 13 22 22 14 23 23 13 24 24 119.1883 107.3835 109.1452 108.2052 108.2871 103.5136 118.7975 108.3605 108.5131 108.109 108.4801 103.5205 93.7283 109.1555 111.421 111.0984 110.7287 110.5416 103.8265 109.2819 111.0723 111.6468 110.231 110.3588 104.1729 123.788 126.0408 110.1277 111.9108 113.5748 114.2318 104.7263 104.6584 106.9072 113.1707 124.6778 122.1501 112.7236 122.3105 124.9657 110.2326 122.1368 127.6292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 4 5 5 5 10 10 10 4 4 5 5 8 8 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 9 9 9 14 14 10 10 1 1 1 15 15 15 16 16 16 1 1 3 3 10 10 22 22 12 12 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 9 15 16 9 15 16 9 15 16 3 12 3 12 3 12 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 12 13 24 2 17 18 2 17 18 2 17 18 13 22 13 22 14 23 14 23 3 24 3 24 41.8833 -80.7167 164.0355 -87.9765 149.4235 34.1757 157.2673 34.6673 -80.5805 -149.9794 27.3815 -18.8 158.5609 95.8976 -86.7415 -89.4575 32.3731 148.1728 40.524 162.3546 -81.8457 155.4619 -82.7075 33.0921 55.8663 174.1903 -62.8284 -74.4896 43.8344 166.8157 170.8379 -70.8381 52.1432 178.9776 1.2502 -0.9728 179.43 -164.679 72.9847 -41.5405 -41.6651 -164.0015 81.4733 72.8341 -49.5023 -164.0275 -178.8698 0.7022 -1.2056 178.3664 0.4997 -179.6396 -179.0846 0.7761 0.4468 -179.9839 -179.4096 0.1597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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 24 24 24 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= 6786 NPrTT= 32706 LenC2= 5892 LenP2D= 18252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.55D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00307 0.00838 0.01017 0.01150 0.01870 0.01949 0.02165 0.02265 0.03556 0.03787 0.04355 0.04805 0.05205 0.05323 0.06715 0.06987 0.07238 0.07449 0.08059 0.08449 0.08834 0.09490 0.11204 0.11686 0.12069 0.12922 0.13268 0.15426 0.16000 0.16039 0.16067 0.16186 0.17207 0.18190 0.18834 0.22216 0.22529 0.24583 0.24716 0.25825 0.27738 0.28968 0.31216 0.31643 0.32002 0.32235 0.32363 0.32702 0.32869 0.33441 0.33822 0.34039 0.34269 0.35087 0.35796 0.36134 0.37620 0.40297 0.47171 0.49028 0.52853 0.61386 0.87623 0.94430 0.96113 RFO step: Lambda=-1.51602848D-06. 1 2 3 0.00187767 0.00000200 0.00000000 0.00000190 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 D52 D53 D54 D55 D56 D57 D58 3.10263 3.08829 3.72626 3.49215 3.08631 3.10914 3.73949 3.60357 3.39831 3.38828 2.85058 2.08601 2.08167 2.08346 2.08174 2.61462 2.07656 2.07850 2.07704 2.72399 2.06907 2.62342 2.06393 2.05820 2.09000 1.83894 1.92777 1.88588 1.86310 1.84353 2.09692 1.86023 1.89956 1.84381 1.88385 1.86714 1.54016 1.89899 1.82950 1.78736 1.97467 1.98767 1.96707 1.90097 1.77512 1.84295 1.97183 1.99802 1.95539 2.08226 2.20797 1.99026 1.82473 1.84182 1.85577 1.98609 1.95623 1.98262 1.94439 2.14824 2.19018 1.98106 2.14999 2.15213 1.96877 2.06668 2.24773 0.31337 -1.80375 2.42270 -1.93998 2.22609 0.16935 2.35446 0.23735 -1.81939 -2.16550 0.89224 0.13314 -3.09230 2.13762 -1.08782 -2.24267 -0.15698 1.88689 0.00648 2.09217 -2.14714 2.01059 -2.18690 -0.14303 1.24741 -2.93591 -0.82491 -1.05508 1.04479 -3.12740 -3.03212 -0.93225 1.17874 3.08062 0.01281 -0.00518 3.13160 -1.52827 2.79617 0.52983 0.49748 -1.46127 2.55558 2.77365 0.81490 -1.45143 -3.07846 0.09134 -0.01692 -3.13030 0.01283 -3.12736 3.12540 -0.01480 -0.00314 -3.13930 3.13706 0.00090 0.00050 -0.00039 -0.00015 -0.00019 -0.00020 0.00051 0.00004 0.00014 -0.00014 0.00014 0.00008 0.00004 -0.00001 -0.00002 0.00006 0.00006 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00002 0.00000 0.00004 0.00002 -0.00010 0.00005 0.00005 -0.00009 0.00007 -0.00001 -0.00005 0.00003 0.00007 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00014 -0.00017 0.00003 -0.00005 0.00006 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00006 0.00007 0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00003 -0.00005 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00003 -0.00004 0.00005 0.00002 0.00003 0.00005 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00033 -0.00019 -0.00055 -0.00047 0.00000 0.00025 -0.00014 0.00025 -0.00025 0.00043 0.00039 0.00006 -0.00007 0.00003 0.00008 -0.00002 0.00003 -0.00004 -0.00007 -0.00001 -0.00008 -0.00014 0.00000 -0.00003 -0.00006 0.00017 -0.00036 0.00000 0.00030 -0.00006 -0.00043 -0.00037 0.00043 0.00023 0.00002 0.00015 -0.00006 -0.00025 0.00003 0.00039 -0.00068 -0.00018 0.00078 -0.00022 -0.00044 0.00058 -0.00014 -0.00015 0.00037 0.00042 -0.00050 0.00010 -0.00005 -0.00019 -0.00006 -0.00019 0.00010 0.00033 0.00002 0.00011 -0.00012 0.00001 -0.00007 0.00006 -0.00006 -0.00022 0.00028 0.00096 0.00187 0.00083 0.00092 0.00183 0.00080 0.00060 0.00152 0.00048 -0.00460 -0.00423 -0.00471 -0.00433 -0.00460 -0.00422 0.00133 0.00085 0.00128 0.00073 0.00025 0.00069 0.00094 0.00046 0.00090 0.00093 0.00061 0.00087 0.00115 0.00082 0.00108 0.00079 0.00046 0.00072 0.00024 -0.00006 -0.00018 -0.00004 0.00033 0.00107 0.00082 -0.00020 0.00054 0.00029 0.00012 0.00086 0.00061 -0.00011 -0.00022 0.00027 0.00015 -0.00041 -0.00008 -0.00028 0.00005 0.00037 0.00021 0.00004 -0.00012 0.00066 -0.00031 -0.00016 -0.00032 -0.00020 0.00059 0.00032 0.00010 -0.00027 0.00028 0.00030 0.00013 -0.00003 -0.00010 0.00004 0.00007 0.00005 0.00006 0.00002 -0.00001 0.00013 0.00002 0.00000 0.00002 0.00003 -0.00047 -0.00019 0.00047 0.00001 0.00019 0.00012 -0.00012 0.00041 0.00020 -0.00059 -0.00004 0.00007 0.00006 -0.00005 0.00057 0.00000 -0.00037 -0.00011 0.00009 0.00001 -0.00115 0.00039 0.00027 0.00022 0.00028 -0.00033 -0.00001 -0.00014 0.00013 0.00029 -0.00022 0.00024 -0.00026 0.00006 0.00013 -0.00017 0.00000 0.00000 0.00001 -0.00012 -0.00026 0.00038 -0.00025 -0.00025 -0.00034 -0.00028 -0.00028 -0.00037 -0.00059 -0.00060 -0.00069 0.00276 0.00179 0.00268 0.00171 0.00330 0.00233 -0.00135 -0.00086 -0.00105 -0.00115 -0.00067 -0.00085 -0.00175 -0.00126 -0.00145 0.00249 0.00224 0.00215 0.00247 0.00222 0.00213 0.00254 0.00229 0.00220 -0.00075 0.00012 0.00044 -0.00021 -0.00089 -0.00117 -0.00211 -0.00091 -0.00119 -0.00213 -0.00142 -0.00170 -0.00264 0.00029 -0.00009 -0.00062 -0.00100 0.00097 0.00038 0.00137 0.00078 -0.00089 -0.00015 -0.00030 0.00044 0.00099 -0.00050 -0.00071 -0.00078 -0.00020 0.00084 0.00018 0.00036 -0.00052 0.00070 0.00070 0.00019 -0.00011 -0.00007 0.00012 0.00006 0.00008 0.00001 -0.00005 -0.00002 0.00005 -0.00012 0.00000 -0.00001 -0.00003 -0.00030 -0.00055 0.00047 0.00031 0.00013 -0.00031 -0.00049 0.00084 0.00043 -0.00056 0.00012 0.00001 -0.00019 -0.00002 0.00096 -0.00068 -0.00055 0.00067 -0.00013 -0.00043 -0.00057 0.00024 0.00013 0.00058 0.00071 -0.00083 0.00008 -0.00019 -0.00006 0.00024 -0.00041 0.00034 0.00008 0.00007 0.00023 -0.00029 0.00001 -0.00008 0.00007 -0.00018 -0.00048 0.00066 0.00071 0.00162 0.00049 0.00064 0.00156 0.00043 0.00001 0.00092 -0.00021 -0.00184 -0.00243 -0.00203 -0.00263 -0.00130 -0.00189 -0.00002 -0.00002 0.00024 -0.00042 -0.00042 -0.00016 -0.00081 -0.00080 -0.00055 0.00343 0.00285 0.00302 0.00362 0.00304 0.00321 0.00333 0.00275 0.00292 -0.00051 0.00006 0.00026 -0.00025 -0.00056 -0.00010 -0.00129 -0.00111 -0.00065 -0.00184 -0.00131 -0.00084 -0.00204 0.00018 -0.00031 -0.00036 -0.00085 0.00056 0.00030 0.00108 0.00082 -0.00052 0.00006 -0.00026 0.00032 3.10362 3.08778 3.72555 3.49136 3.08611 3.10998 3.73967 3.60393 3.39779 3.38898 2.85128 2.08620 2.08156 2.08339 2.08186 2.61467 2.07664 2.07852 2.07699 2.72397 2.06912 2.62330 2.06393 2.05819 2.08997 1.83864 1.92722 1.88635 1.86342 1.84367 2.09661 1.85974 1.90040 1.84424 1.88329 1.86726 1.54018 1.89880 1.82948 1.78832 1.97399 1.98712 1.96774 1.90084 1.77469 1.84238 1.97207 1.99815 1.95598 2.08297 2.20714 1.99034 1.82454 1.84176 1.85600 1.98568 1.95657 1.98270 1.94447 2.14847 2.18988 1.98107 2.14991 2.15220 1.96859 2.06620 2.24838 0.31408 -1.80213 2.42319 -1.93934 2.22764 0.16978 2.35447 0.23827 -1.81960 -2.16733 0.88981 0.13111 -3.09493 2.13633 -1.08972 -2.24269 -0.15700 1.88713 0.00606 2.09176 -2.14731 2.00979 -2.18770 -0.14358 1.25084 -2.93306 -0.82189 -1.05146 1.04783 -3.12419 -3.02879 -0.92950 1.18167 3.08011 0.01287 -0.00492 3.13135 -1.52883 2.79607 0.52854 0.49637 -1.46191 2.55374 2.77234 0.81406 -1.45347 -3.07827 0.09103 -0.01728 -3.13116 0.01340 -3.12706 3.12648 -0.01398 -0.00366 -3.13924 3.13680 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000513 0.000090 0.009455 0.001878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.672617e-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 1 1 1 1 2 2 2 2 3 3 8 8 8 9 9 10 11 11 11 12 12 13 13 14 4 5 8 10 6 7 9 11 10 14 9 15 16 17 18 12 19 20 21 13 22 14 23 24 1.6418 1.6343 1.9719 1.848 1.6332 1.6453 1.9789 1.9069 1.7983 1.793 1.5085 1.1039 1.1016 1.1025 1.1016 1.3836 1.0989 1.0999 1.0991 1.4415 1.0949 1.3883 1.0922 1.0892 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-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 = 0.0001|-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 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 4 4 4 5 5 8 6 6 6 7 7 9 10 1 1 1 9 9 15 2 2 2 8 8 17 1 1 3 2 2 2 19 19 20 10 10 13 12 12 14 3 3 13 1 1 1 1 1 1 2 2 2 2 2 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 8 10 8 10 10 7 9 11 9 11 11 14 9 15 16 15 16 16 8 17 18 17 18 18 3 12 12 19 20 21 20 21 21 13 22 22 14 23 23 13 24 24 119.7481 105.3636 110.453 108.053 106.7479 105.6267 120.1444 106.5835 108.8365 105.6428 107.9365 106.9792 88.2449 108.8041 104.8228 102.4085 113.1404 113.8849 112.7047 108.9178 101.7068 105.5933 112.9775 114.4781 112.0357 119.3049 126.5073 114.0333 104.5491 105.5287 106.3275 113.7946 112.0836 113.5959 111.4055 123.0848 125.4878 113.5066 123.1854 123.308 112.8021 118.412 128.7853 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D51 D52 D53 D54 D55 D56 D57 4 4 4 5 5 5 10 10 10 4 4 5 5 8 8 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 9 9 9 14 14 10 10 1 1 1 15 15 15 16 16 16 1 1 3 3 10 10 22 22 12 12 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 9 15 16 9 15 16 9 15 16 3 12 3 12 3 12 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 12 13 24 2 17 18 2 17 18 2 17 18 13 22 13 22 14 23 14 23 3 24 3 17.9546 -103.347 138.8104 -111.1528 127.5455 9.7029 134.9007 13.599 -104.2436 -124.0737 51.1217 7.6286 -177.176 122.4769 -62.3277 -128.4956 -8.9944 108.1107 0.3715 119.8727 -123.0222 115.1985 -125.3003 -8.1952 71.4713 -168.2151 -47.264 -60.4514 59.8621 -179.1868 -173.7277 -53.4141 67.537 176.5066 0.7338 -0.2969 179.4272 -87.5634 160.2086 30.3572 28.5036 -83.7243 146.4242 158.9184 46.6904 -83.161 -176.3825 5.2337 -0.9694 -179.3532 0.7353 -179.1847 179.0722 -0.8479 -0.1799 -179.8686 179.7401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.26749999999993 AuxInfo=1/0/N:11,13,12,14,9,8,10,6,7,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,7.3,8.1,9.1,10.1,11.1/rA:24SSSO1O1O1O1CCC3CC3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2s8;s1s3;s2;s10;s12;s3s13;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.271887 0.000000 3.023771 6.499991 0.000000 1.455401 4.473008 4.146882 0.000000 1.449682 5.004318 3.156448 2.505525 0.000000 5.017476 1.448696 6.991264 5.488472 5.418395 0.000000 4.487489 1.453647 6.287353 4.698884 5.491435 2.498137 0.000000 1.776043 2.687750 3.875183 2.610948 2.620054 3.370748 2.896121 0.000000 2.686884 1.774601 5.307782 2.890167 3.352764 2.620599 2.620294 1.515948 0.000000 1.715663 5.319897 1.712346 2.588344 2.570197 6.085225 5.100234 2.742607 4.048739 0.000000 5.333041 1.751176 7.910277 5.086350 6.089080 2.603151 2.606431 4.072615 2.769280 6.541971 0.000000 2.756455 5.804796 2.536391 3.068412 3.852125 6.765359 5.292825 3.553708 4.744747 1.372480 6.893504 0.000000 4.001001 6.988341 2.543012 4.461821 4.865856 7.854996 6.339089 4.727835 6.043284 2.343827 8.181722 1.435179 0.000000 4.194218 7.401146 1.719927 4.997280 4.688613 8.055716 6.878775 4.949773 6.391593 2.504654 8.760198 2.336177 1.370533 0.000000 2.419631 2.742365 3.954246 3.066927 3.521755 3.605522 2.358279 1.117998 2.178936 2.773748 4.166421 3.197396 4.279474 4.673142 0.000000 2.411459 3.012171 3.810760 3.549457 2.742785 3.211566 3.300146 1.112686 2.172534 3.152305 4.600794 4.140480 5.104348 5.050099 1.755725 0.000000 3.007947 2.409910 5.640736 3.306479 3.182603 2.734859 3.552518 2.168691 1.112826 4.561239 3.194706 5.461594 6.741147 6.932222 3.091358 2.452027 0.000000 2.732845 2.420796 5.617319 2.342944 3.575758 3.518669 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|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 0.74088 1.22760 0.97457 1.00647 1.14703 0.41055 1.79991 1.79993 1.80079 0.20840 0.20812 0.20692 0.75161 0.74862 0.76569 0.47597 0.36363 0.21790 0.74089 1.22761 0.97415 1.00754 1.15627 0.38855 1.80031 1.79980 1.80063 0.20815 0.20836 0.20738 0.75651 0.74552 0.76035 0.41676 0.37348 0.24247 0.74104 1.22734 0.97767 1.00687 1.10433 0.81615 1.79484 1.80114 1.80139 0.21065 0.20971 0.20894 0.66410 0.74414 0.75767 0.38172 0.60974 0.48906 1.13253 0.85908 0.95368 1.03509 1.23179 1.04044 1.13704 0.46225 0.32495 0.40363 1.13253 0.85907 0.95378 1.03732 1.24119 1.22327 0.94815 0.46006 0.45842 0.25679 1.13253 0.85908 0.95383 1.03339 1.18729 1.15625 1.06886 0.44039 0.40807 0.34832 1.13253 0.85910 0.95243 1.03665 1.19161 1.15521 1.06477 0.44899 0.41422 0.35128 1.17413 0.81411 0.71262 0.75568 0.83610 0.90516 0.99224 0.04681 0.12471 0.25091 1.17412 0.81411 0.71264 0.76447 0.85299 0.92185 0.96564 0.05807 0.13050 0.23593 1.17412 0.81396 0.74302 0.66520 0.88828 0.90962 0.93116 0.11441 0.20344 0.10020 1.17407 0.81427 0.72848 0.77283 0.91757 0.92530 0.95713 0.19248 0.16210 0.19297 1.17439 0.81413 0.75805 0.47553 0.87197 0.82596 0.91771 0.08970 0.16926 0.03036 1.17438 0.81422 0.76065 0.44215 0.86833 0.82056 0.93913 0.07742 0.13781 0.08620 1.17435 0.81417 0.76468 0.61997 0.90874 0.87137 0.86634 0.20596 0.25588 0.03855 0.48904 0.18675 0.49509 0.19371 0.49534 0.19603 0.49087 0.19826 0.49618 0.19730 0.49854 0.22521 0.50010 0.22707 0.50927 0.19943 0.51381 0.22224 0.50742 0.20527 -1.2457 -0.2715 3.2483 3.4896 -83.9647 -117.5696 -113.5075 -25.8873 -0.8410 -4.7184 21.0493 -12.5557 -8.4936 -25.8873 -0.8410 -4.7184 -29.1898 4.4286 108.7450 -17.1922 -34.1561 75.7113 -13.3843 -1.4460 25.5910 6.3815 -4330.3698 -738.8670 -779.3853 -368.4915 63.2781 -8.2938 -62.6493 -155.7450 -91.8346 -945.6762 -949.8889 -255.4886 7.1182 -26.9493 -33.3956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.26749999999993 AuxInfo=1/0/N:11,13,12,14,9,8,10,6,7,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,7.3,8.1,9.1,10.1,11.1/rA:24SSSO1O1O1O1CCC3CC3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2s8;s1s3;s2;s10;s12;s3s13;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.801458 0.000000 3.146748 6.351261 0.000000 1.641841 3.371391 4.293158 0.000000 1.634251 5.241790 3.205871 2.833573 0.000000 5.302176 1.633206 7.851253 4.927894 6.623333 0.000000 3.594076 1.645285 5.404995 3.509503 5.170437 2.841326 0.000000 1.971853 2.850770 4.459418 2.880857 2.925110 3.984429 2.915814 0.000000 2.842746 1.978855 5.753090 2.934989 3.852671 2.903112 2.894581 1.508464 0.000000 1.847965 4.572396 1.798308 2.868982 2.797547 6.097523 3.655052 3.044058 4.187007 0.000000 4.244596 1.906929 6.857027 3.065905 5.649179 2.883545 2.876764 4.089985 3.123487 5.119212 0.000000 2.893365 4.381996 2.678604 3.461867 4.127305 5.841119 3.081559 3.624327 4.584597 1.383596 4.953680 0.000000 4.128056 5.744840 2.659215 4.771539 5.084950 7.133704 4.314186 4.921946 5.988177 2.334089 6.291520 1.441472 0.000000 4.311070 6.700864 1.793000 5.196489 4.828545 8.144033 5.406223 5.353965 6.587943 2.500250 7.231307 2.366730 1.388255 0.000000 2.494081 2.805555 4.333119 3.414275 3.632550 3.891107 2.327138 1.103867 2.191515 2.861450 4.286519 3.078049 4.291889 4.884621 0.000000 2.456656 3.844074 4.612700 3.635341 2.765418 4.778086 3.962964 1.101571 2.198761 3.548389 5.089897 4.344812 5.506547 5.714290 1.835941 0.000000 3.835085 2.452914 6.633224 4.022893 4.652053 2.720182 3.518787 2.188488 1.102522 5.129578 3.792336 5.490790 6.853160 7.458945 2.732198 2.515930 0.000000 2.832370 2.510251 5.956566 2.514737 3.665027 3.481692 3.585958 2.205917 1.101608 4.457240 2.939497 5.004160 6.428857 6.945179 3.079797 2.755327 1.827690 0.000000 5.040646 2.428311 7.356223 3.878042 6.535018 3.133904 3.028807 4.901301 4.041965 5.614883 1.098870 5.188620 6.406318 7.481172 4.895763 5.952840 4.647641 3.999708 0.000000 3.519132 2.443194 6.059719 2.129964 4.884450 3.763685 3.039942 3.856470 3.168351 4.405790 1.099896 4.384192 5.711937 6.531552 4.148158 4.838846 4.063658 2.809714 1.841890 0.000000 4.834035 2.454161 7.669079 3.626360 6.063363 2.968895 3.778529 4.547157 3.312747 5.964280 1.099123 5.943315 7.314961 8.191943 4.917161 5.428043 3.776998 2.919094 1.823114 1.840017 0.000000 3.134416 3.535984 3.730464 3.350536 4.617232 4.940442 2.120641 3.478359 4.144307 2.183360 4.136744 1.094904 2.260338 3.406785 2.845167 4.386015 5.015131 4.628215 4.255529 3.736717 5.170578 0.000000 5.092137 6.164429 3.712197 5.584533 6.146942 7.442821 4.614655 5.718685 6.685677 3.364916 6.697876 2.234759 1.092182 2.187545 4.969792 6.368441 7.507304 7.185440 6.639900 6.220413 7.766389 2.675031 0.000000 5.336895 7.773452 2.501893 6.234580 5.691073 9.195206 6.438413 6.384599 7.655641 3.561240 8.294878 3.422123 2.237807 1.089154 5.899543 6.670932 8.506733 8.014584 8.508126 7.584240 9.264979 4.423004 2.671026 0.000000 0.9017268 0.2925311 0.2519493 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 32706 LenC2= 5983 LenP2D= 18511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.34D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1765.50719906564 -1765.29540600194 0.211793063704 -1766.14507878703 -0.849672785093 -1766.19208155825 -0.047002771217 -1766.36412174698 -0.172040188733 -1766.38041298694 -0.016291239958 -1766.38347158992 -0.003058602977 -1766.38399565070 -0.000524060784 -1766.38405850503 -0.000062854329 -1766.38406285190 -0.000004346874 -1766.38412277305 -0.000059921146 -1766.38412233014 0.000000442908 -1766.38412300563 -0.000000675487 -1766.38412309727 -0.000000091635 -1766.38412313590 -0.000000038635 -1766.38412313683 -0.000000000927 -1766.38412313680 0.000000000028 -1766.38412313683 -0.000000000032 -1766.38412313678 0.000000000050 -1766.38412314 19 1.763914753909e+03 -6.846021255203e+03 1.980245020380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.90077933e-01 -1.06799814e-01 1.27799235e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005794691 0.104135263 0.044443303 0.006358905 -0.123637322 0.001344476 -0.008433444 0.019086979 -0.066260121 0.035651652 -0.142720192 0.107226868 -0.023533731 -0.023983389 -0.186601679 0.079230578 0.096958477 -0.145529377 -0.075981464 0.092369237 0.143271582 0.041165465 0.055171529 0.011765580 -0.038732722 -0.051572825 -0.027337382 -0.034560559 0.016443547 0.037654391 0.052603160 -0.047353050 0.031177573 -0.001832462 -0.002105219 0.023007772 0.008678006 -0.009517506 0.017453299 -0.010973674 0.005032438 0.011503339 -0.001384693 -0.010458877 -0.002063702 -0.006319863 -0.008917634 -0.000561363 0.005483900 0.007476362 0.005267252 0.001410627 0.009834977 0.003654555 -0.004424944 0.009489030 -0.003394936 -0.008879907 0.001757542 0.000083692 -0.005100427 0.000637402 -0.008234362 0.003472099 -0.002965537 0.001153248 -0.003862166 0.001468070 0.005266011 -0.004239646 0.003370699 -0.004290019 0.186601679 0.051986994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1766.54857164446 -1766.54864819188 -0.000076547420 -1766.54861763789 0.000030553991 -1766.54865058401 -0.000032946120 -1766.54865170739 -0.000001123387 -1766.54877951417 -0.000127806772 -1766.54877962861 -0.000000114445 -1766.54877932218 0.000000306435 -1766.54877980987 -0.000000487694 -1766.54877989944 -0.000000089571 -1766.54877990215 -0.000000002705 -1766.54877990239 -0.000000000242 -1766.54877990241 -0.000000000026 -1766.54877990246 -0.000000000043 -1766.54877990244 0.000000000015 -1766.54877990 15 1.760855420333e+03 -6.807464958890e+03 1.963919595386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310342 -88.298177 -88.154079 -18.775680 -18.772256 -18.772052 -18.768292 -9.980786 -9.980040 -9.979558 -9.960463 -9.953200 -9.943509 -9.940610 -7.902003 -7.890594 -7.754875 -5.921677 -5.920431 -5.918878 -5.910516 -5.908543 -5.907576 -5.777023 -5.771837 -5.766399 -0.980935 -0.972903 -0.887057 -0.882256 -0.839637 -0.775896 -0.730203 -0.713419 -0.706358 -0.660720 -0.621856 -0.574660 -0.537657 -0.526452 -0.498056 -0.478473 -0.471334 -0.451226 -0.436676 -0.430813 -0.425443 -0.410782 -0.404711 -0.395256 -0.391037 -0.382497 -0.379471 -0.372599 -0.363187 -0.340511 -0.266831 -0.260448 -0.258890 -0.256184 -0.251917 -0.250221 -0.246005 -0.243842 -0.240280 -0.239824 -0.099050 -0.094088 -0.089242 -0.047664 -0.044462 -0.035962 -0.027000 -0.025056 -0.009129 -0.006293 0.011469 0.056219 0.068623 0.096665 0.103981 0.114749 0.121607 0.125503 0.143100 0.152069 0.156077 0.163896 0.168476 0.202332 0.212440 0.239350 0.241579 0.243852 0.254054 0.258113 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17.473596 17.476727 17.467944 17.473366 17.475266 17.454944 17.461345 17.471368 2.561784 2.595811 2.832757 2.843929 1.748321 1.672138 2.055908 1.852583 2.056143 1.867205 2.178412 2.193487 1.588658 1.827644 1.320128 1.376040 1.575329 1.517067 1.787164 1.660133 1.700618 1.561782 1.954876 1.489245 1.480637 1.768783 1.778223 1.760972 1.278152 1.949656 2.070068 2.044302 1.961998 1.805199 2.188395 2.105073 2.190903 2.236967 2.162825 1.945121 2.324130 2.536193 2.953285 2.622964 2.746095 2.318533 2.171983 2.476868 2.454087 2.613253 2.089636 1.918892 1.770896 1.363436 1.432674 1.204968 1.281111 1.257236 1.195150 1.283395 1.392586 1.249767 1.551349 1.169471 1.523071 1.568155 1.437876 1.503581 1.377119 1.566394 1.363512 1.607038 1.427371 1.880006 1.465820 1.700278 1.737282 1.539088 1.600262 1.972308 2.123543 2.046014 2.295751 2.372526 2.513010 2.433185 2.626610 2.340886 2.674932 2.513605 2.655736 2.665201 2.406944 2.766355 2.662822 2.423955 2.644806 2.595753 2.704273 2.539015 2.636998 2.555335 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31034 -88.29818 -88.15408 -18.77568 -18.77226 -18.77205 -18.76829 -9.98079 -9.98004 -9.97956 -9.96046 -9.95320 -9.94351 -9.94061 -7.90200 -7.89059 -7.75487 -5.92168 -5.92043 -5.91888 -5.91052 -5.90854 -5.90758 -5.77702 -5.77184 -5.76640 -0.98093 -0.97290 -0.88706 -0.88226 -0.83964 -0.77590 -0.73020 -0.71342 -0.70636 -0.66072 -0.62186 -0.57466 -0.53766 -0.52645 -0.49806 -0.47847 -0.47133 -0.45123 -0.43668 -0.43081 -0.42544 -0.41078 -0.40471 -0.39526 -0.39104 -0.38250 -0.37947 -0.37260 -0.36319 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|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 0.74102 1.22739 0.97760 1.00550 1.13091 0.62098 1.79716 1.79718 1.79700 0.20920 0.20936 0.20840 0.70096 0.69914 0.70736 0.43014 0.45711 0.35465 0.74104 1.22739 0.97725 1.00647 1.14429 0.56858 1.79632 1.79721 1.79793 0.20833 0.20945 0.20981 0.69980 0.69867 0.70450 0.28426 0.44742 0.51016 0.74110 1.22725 0.97883 1.00645 1.11091 0.84516 1.79106 1.80274 1.80028 0.21149 0.20958 0.20963 0.61156 0.76155 0.73480 0.32298 0.68160 0.57319 1.13283 0.85900 0.97060 1.02492 1.10495 1.09592 1.07051 0.43834 0.43615 0.43510 1.13288 0.85890 0.97882 1.02308 1.13467 1.16430 0.95816 0.45336 0.46730 0.36841 1.13288 0.85892 0.97803 1.02426 0.87784 1.14626 1.23238 0.32598 0.46151 0.51788 1.13282 0.85902 0.96922 1.02728 0.96062 1.14608 1.16698 0.36537 0.47464 0.49025 1.17439 0.81409 0.72898 0.74506 0.81982 0.86208 0.94313 0.05878 0.15640 0.26758 1.17437 0.81410 0.72698 0.75144 0.89038 0.96427 0.77356 0.10206 0.23283 0.15156 1.17445 0.81400 0.74211 0.72754 0.77969 0.89184 0.90457 0.08069 0.20917 0.14323 1.17432 0.81421 0.73707 0.81444 0.98870 0.80180 0.89589 0.20999 0.11703 0.19682 1.17443 0.81411 0.76395 0.49396 0.96794 0.79626 0.83808 0.12235 0.09696 0.00917 1.17442 0.81424 0.76061 0.46282 0.87852 0.84145 0.88958 -0.05188 0.20002 0.15458 1.17447 0.81418 0.76162 0.63971 0.97121 0.80676 0.80832 0.17552 0.21569 0.12948 0.49308 0.17299 0.49963 0.18540 0.49889 0.18511 0.49842 0.18725 0.50107 0.21061 0.49088 0.17486 0.50159 0.23372 0.49558 0.16155 0.50881 0.23016 0.50531 0.22074 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 S S S O O O O C C C C C C C H H H H H H H H H H 0.928953 0.971142 0.379818 -0.568315 -0.539882 -0.555933 -0.592274 -0.570299 -0.581545 -0.467282 -0.750259 -0.077213 -0.124349 -0.496938 0.333933 0.314976 0.316007 0.314329 0.288329 0.334261 0.264690 0.342874 0.261033 0.273946 0.00000 -5.22232117e-01 3.18239898e-01 2.38715921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3274 0.8089 0.6068 1.6686 -102.0670 -118.4698 -101.8955 -20.9883 -9.9857 -6.6382 5.4104 -10.9923 5.5819 -20.9883 -9.9857 -6.6382 -127.7603 53.6103 45.5260 -5.4514 -27.9176 31.1415 24.1967 34.3972 21.6843 -11.7415 -4070.3224 -796.7202 -896.6162 -334.3963 -85.7551 -51.1713 -183.4886 -57.9274 -192.1079 -831.7893 -770.4372 -290.6970 -55.2885 -39.6346 -57.3071 0 -1766.5487799 4.795E-9 1.746E-4 4.022492,-8.1725316,4.1500396,-15.6043019,-7.4241227,-4.9353088 C01 [X(C7H10O4S3)] -0.5222321 0.3182399 0.2387159 @ -0.000430111 0.000331712 -0.000580051 0.000578959 -0.000034213 -0.000249742 0.000146060 -0.000072372 -0.000052148 0.000275989 -0.000263306 0.000346725 0.000173709 0.000145613 0.000323329 -0.000184158 -0.000102572 -0.000054565 -0.000379007 0.000241915 0.000258779 -0.000303817 -0.000196100 0.000023075 0.000089633 0.000082235 -0.000200706 -0.000112137 -0.000146114 -0.000239981 0.000026021 -0.000108907 0.000034560 0.000004806 0.000018294 -0.000022200 0.000037037 0.000017241 -0.000029571 -0.000009045 0.000088315 0.000200546 0.000029816 0.000030864 0.000025846 0.000086747 0.000012299 -0.000014370 0.000005197 -0.000001928 0.000049848 0.000016300 -0.000068110 0.000105112 -0.000077579 0.000047899 0.000046230 0.000025332 -0.000021614 0.000028814 -0.000012173 0.000009038 0.000031437 0.000027917 -0.000012068 0.000058594 0.000000449 0.000024085 -0.000021661 -0.000015945 -0.000022207 -0.000067900 244.26749999999993 AuxInfo=1/0/N:11,13,12,14,9,8,10,6,7,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,7.3,8.1,9.1,10.1,11.1/rA:24SSSO1O1O1O1CCC3CC3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2s8;s1s3;s2;s10;s12;s3s13;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000284504 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H10O4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.26749999999993 0 1 AuxInfo=1/0/N:11,13,12,14,9,8,10,6,7,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,7.3,8.1,9.1,10.1,11.1/rA:24SSSO1O1O1O1CCC3CC3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2s8;s1s3;s2;s10;s12;s3s13;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20341.inp" -scrdir="/scratch/" chk=000284504-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 000284504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000741 0.000188 0.054268 0.015309 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.149373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.1412256023 184 412 184 66 66 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 24 24 24 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 0 244.26749999999993 AuxInfo=1/0/N:11,13,12,14,9,8,10,6,7,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,7.3,8.1,9.1,10.1,11.1/rA:24SSSO1O1O1O1CCC3CC3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2s8;s1s3;s2;s10;s12;s3s13;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.801457 0.000000 3.146748 6.351261 0.000000 1.641841 3.371391 4.293157 0.000000 1.634251 5.241790 3.205871 2.833573 0.000000 5.302176 1.633206 7.851253 4.927894 6.623334 0.000000 3.594076 1.645285 5.404995 3.509503 5.170437 2.841326 0.000000 1.971853 2.850770 4.459418 2.880857 2.925110 3.984430 2.915815 0.000000 2.842747 1.978855 5.753090 2.934990 3.852671 2.903112 2.894582 1.508464 0.000000 1.847964 4.572395 1.798308 2.868982 2.797547 6.097523 3.655052 3.044058 4.187006 0.000000 4.244596 1.906929 6.857027 3.065905 5.649179 2.883545 2.876764 4.089985 3.123488 5.119212 0.000000 2.893364 4.381996 2.678604 3.461866 4.127304 5.841119 3.081559 3.624327 4.584597 1.383596 4.953679 0.000000 4.128055 5.744840 2.659215 4.771538 5.084949 7.133704 4.314185 4.921946 5.988176 2.334088 6.291520 1.441472 0.000000 4.311069 6.700863 1.792999 5.196489 4.828544 8.144033 5.406223 5.353964 6.587943 2.500250 7.231307 2.366730 1.388255 0.000000 2.494080 2.805555 4.333119 3.414274 3.632550 3.891108 2.327138 1.103867 2.191515 2.861449 4.286518 3.078049 4.291888 4.884620 0.000000 2.456656 3.844074 4.612700 3.635341 2.765417 4.778087 3.962965 1.101571 2.198761 3.548389 5.089897 4.344812 5.506547 5.714289 1.835942 0.000000 3.835086 2.452914 6.633224 4.022892 4.652053 2.720183 3.518787 2.188487 1.102521 5.129577 3.792336 5.490789 6.853160 7.458944 2.732198 2.515930 0.000000 2.832371 2.510251 5.956566 2.514738 3.665027 3.481693 3.585959 2.205918 1.101609 4.457240 2.939496 5.004160 6.428857 6.945179 3.079797 2.755328 1.827690 0.000000 5.040646 2.428311 7.356223 3.878043 6.535018 3.133904 3.028807 4.901301 4.041966 5.614883 1.098869 5.188620 6.406318 7.481172 4.895763 5.952841 4.647641 3.999708 0.000000 3.519132 2.443194 6.059719 2.129964 4.884450 3.763684 3.039942 3.856471 3.168352 4.405791 1.099896 4.384192 5.711936 6.531552 4.148157 4.838846 4.063658 2.809714 1.841890 0.000000 4.834036 2.454162 7.669079 3.626361 6.063364 2.968895 3.778530 4.547158 3.312748 5.964281 1.099123 5.943316 7.314960 8.191943 4.917162 5.428044 3.776998 2.919094 1.823114 1.840017 0.000000 3.134416 3.535984 3.730464 3.350536 4.617232 4.940442 2.120641 3.478360 4.144308 2.183361 4.136744 1.094904 2.260337 3.406785 2.845167 4.386016 5.015131 4.628215 4.255529 3.736717 5.170578 0.000000 5.092137 6.164429 3.712197 5.584533 6.146942 7.442821 4.614655 5.718686 6.685677 3.364917 6.697876 2.234759 1.092183 2.187545 4.969792 6.368442 7.507304 7.185441 6.639901 6.220413 7.766390 2.675031 0.000000 5.336895 7.773453 2.501894 6.234580 5.691073 9.195207 6.438414 6.384600 7.655641 3.561240 8.294878 3.422124 2.237808 1.089155 5.899543 6.670933 8.506733 8.014585 8.508127 7.584241 9.264980 4.423005 2.671027 0.000000 C7H10O4S3 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 0 244.26749999999993 AuxInfo=1/0/N:11,13,12,14,9,8,10,6,7,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,7.3,8.1,9.1,10.1,11.1/rA:24SSSO1O1O1O1CCC3CC3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2s8;s1s3;s2;s10;s12;s3s13;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9017269 0.2925311 0.2519494 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= 6786 NPrTT= 32706 LenC2= 5983 LenP2D= 18511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.34D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1765.57744531124 -1764.19049388032 1.386951430926 -1763.85133797692 0.339155903393 -1765.80068531251 -1.949347335593 -1766.48027186485 -0.679586552337 -1766.33944852800 0.140823336857 -1766.52712819892 -0.187679670924 -1766.54588339200 -0.018755193077 -1766.54677636682 -0.000892974829 -1766.54846504180 -0.001688674974 -1766.54853013184 -0.000065090039 -1766.54853653910 -0.000006407266 -1766.54854006182 -0.000003522717 -1766.54878551779 -0.000245455969 -1766.54878544033 0.000000077465 -1766.54878540494 0.000000035382 -1766.54878576714 -0.000000362194 -1766.54878587554 -0.000000108401 -1766.54878588000 -0.000000004461 -1766.54878588031 -0.000000000310 -1766.54878588040 -0.000000000091 -1766.54878588046 -0.000000000055 -1766.54878588043 0.000000000026 -1766.54878588 23 1.760855488584e+03 -6.807465082936e+03 1.963919582870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.04D-14 1.33D-09 XBig12= 4.29D+02 6.09D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.04D-14 1.33D-09 XBig12= 2.90D+02 2.96D+00. 72 vectors produced by pass 2 Test12= 1.04D-14 1.33D-09 XBig12= 1.07D+00 9.56D-02. 72 vectors produced by pass 3 Test12= 1.04D-14 1.33D-09 XBig12= 1.10D-03 4.80D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.33D-09 XBig12= 3.95D-07 6.62D-05. 11 vectors produced by pass 5 Test12= 1.04D-14 1.33D-09 XBig12= 4.24D-11 5.71D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.33D-09 XBig12= 5.19D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.918 -5.790 150.122 -5.729 -6.136 104.671 414.649 12.764 361.751 -18.281 -16.543 228.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1151.200S 2018-03-29T19:33:12.000+02:00 -88.31035 -88.29817 -88.15409 -18.77568 -18.77226 -18.77204 -18.76829 -9.98080 -9.98004 -9.97956 -9.96047 -9.95320 -9.94351 -9.94061 -7.90201 -7.89059 -7.75488 -5.92168 -5.92044 -5.91888 -5.91051 -5.90854 -5.90757 -5.77703 -5.77184 -5.76640 -0.98094 -0.97290 -0.88706 -0.88225 -0.83964 -0.77590 -0.73020 -0.71342 -0.70636 -0.66072 -0.62186 -0.57466 -0.53766 -0.52645 -0.49806 -0.47847 -0.47133 -0.45123 -0.43668 -0.43081 -0.42545 -0.41078 -0.40471 -0.39526 -0.39104 -0.38250 -0.37947 -0.37260 -0.36319 -0.34052 -0.26683 -0.26045 -0.25889 -0.25618 -0.25192 -0.25022 -0.24601 -0.24384 -0.24028 -0.23982 -0.09905 -0.09409 -0.08924 -0.04768 -0.04447 -0.03596 -0.02700 -0.02506 -0.00912 -0.00626 0.01146 0.05622 0.06862 0.09666 0.10397 0.11474 0.12161 0.12551 0.14310 0.15207 0.15607 0.16389 0.16847 0.20234 0.21241 0.23934 0.24156 0.24385 0.25404 0.25812 0.26913 0.27101 0.27906 0.29834 0.32039 0.32408 0.34070 0.35146 0.35749 0.37190 0.37615 0.38871 0.41150 0.43148 0.45251 0.46194 0.47905 0.50706 0.52646 0.54204 0.54839 0.56501 0.57766 0.58893 0.60734 0.61592 0.64611 0.66750 0.67297 0.68290 0.70247 0.72227 0.75732 0.76911 0.78234 0.79480 0.80539 0.81205 0.84405 0.85007 0.86057 0.86833 0.87703 0.90514 0.93613 0.95754 0.97058 0.99844 1.00844 1.05902 1.09987 1.11092 1.11994 1.13694 1.16996 1.21674 1.26122 1.33228 1.37226 1.46828 1.50093 1.52657 5.05125 5.05510 5.06103 5.06492 5.08218 5.09408 5.11051 5.16746 5.19795 7.25456 7.30084 7.44865 22.29958 22.43940 22.45404 22.51022 22.57071 22.58878 22.69437 41.39517 41.39976 41.43012 41.43163 191.48051 191.53775 191.71110 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 S S S O O O O C C C C C C C H H H H H H H H H H 0.928883 0.971394 0.379888 -0.568306 -0.539900 -0.555954 -0.592322 -0.570244 -0.581507 -0.467420 -0.750400 -0.077165 -0.124372 -0.496947 0.333941 0.314972 0.315986 0.314278 0.288341 0.334281 0.264692 0.342876 0.261041 0.273965 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 S S S O O O O C C C C C C C 0.928883 0.971394 0.379888 -0.568306 -0.539900 -0.555954 -0.592322 0.078668 0.048757 -0.467420 0.136915 0.265711 0.136669 -0.222982 0.00000 5.06091109e-01 -4.04019765e-01 -1.06914134e-01 2.03917730e+02 -5.79014397e+00 1.50121992e+02 -5.72862426e+00 -6.13575741e+00 1.04670851e+02 -15.9432 -0.0008 0.0009 0.0018 3.2155 7.6946 37.1809 49.8372 71.1367 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 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 37.1535 49.7636 71.0559 86.9582 100.8282 124.7491 152.6214 170.7804 178.5215 192.5825 218.9381 237.2241 247.0838 255.0159 302.0236 318.5123 323.7115 353.6966 394.9471 439.8639 467.7844 489.1869 530.8762 560.5618 577.3297 602.6545 682.7213 715.9629 774.9997 789.1821 816.4955 840.1448 848.5165 868.0872 888.6058 918.4980 931.9101 942.6997 992.3665 1024.3010 1046.6464 1061.5020 1098.5017 1111.3409 1136.7346 1221.0037 1232.2065 1269.3826 1305.5474 1333.9229 1387.3053 1392.7871 1414.0713 1429.1082 1436.2180 1516.0862 3014.0298 3026.4859 3039.0020 3126.8559 3130.6725 3145.0243 3165.9373 3177.6803 3187.9124 3234.1218 7.3533 5.3382 8.8775 6.7672 4.6231 8.0842 3.6617 2.7720 1.7342 8.6330 3.4829 2.8771 5.0151 4.4153 6.5831 8.3411 6.6971 7.2950 4.0263 5.2899 5.5822 4.2298 8.8365 3.3994 6.9111 11.3262 7.2860 1.1830 6.9117 12.7620 4.8644 1.8795 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