Gaussian 09 GINC-KIMIK2124 CBGUSER 000087838 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.26409999999993 0 1 AuxInfo=1/0/N:12,13,8,10,9,11,7,4,5,6,3,2,1/E:(1,2)(9,10)/CRV:6.3,9.1,10.1,11.1/rA:26SSS1OO1O1NCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1s8;s2s8;s2s3s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1696.inp" -scrdir="/scratch/" chk=000087838.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000087838 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 32 32 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 7 7 7 8 8 8 8 9 9 10 10 12 12 12 13 13 13 4 5 6 9 10 11 11 26 11 12 13 9 10 14 15 16 17 18 19 20 21 22 23 24 25 1.6309 1.4513 1.4514 1.7662 1.8088 1.7771 1.6899 0.986 1.4089 1.465 1.4661 1.5233 1.5277 1.0972 1.0976 1.095 1.0935 1.0951 1.0953 1.0898 1.0948 1.0945 1.094 1.0904 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A44 4 4 4 5 5 6 10 1 11 11 12 9 9 9 10 10 14 1 1 1 8 8 16 2 2 2 8 8 18 2 2 3 7 7 7 20 20 21 7 7 7 23 23 24 1 1 1 1 1 1 2 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 9 6 9 9 11 26 12 13 13 10 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 3 7 7 20 21 22 21 22 22 23 24 25 24 25 25 108.779 108.7443 97.4387 121.5622 108.8822 108.7433 99.0664 115.4994 122.3887 123.9927 113.618 113.8108 109.3965 109.786 108.0954 109.5916 105.8415 111.1964 107.4679 106.5941 110.0446 112.3605 108.995 113.1305 109.0052 108.9525 108.7343 109.4359 107.4239 117.488 116.7918 125.7194 113.8995 108.5248 108.3291 108.1189 108.6358 109.2621 108.1292 112.9995 109.468 109.5046 109.1962 107.4942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 4 4 4 5 5 5 6 6 6 11 11 11 10 10 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 10 10 10 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 26 26 26 8 16 17 8 16 17 8 16 17 8 18 19 3 7 2 3 2 3 20 21 22 20 21 22 23 24 25 23 24 25 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 41.2537 175.6166 -71.6457 172.8109 52.3181 -64.4144 59.995 -60.4978 -177.2303 -74.4507 165.0566 48.324 179.4726 -59.4283 57.5166 90.3171 -89.9944 -179.6472 0.0125 0.0398 179.6994 -8.4395 -128.9188 112.558 171.8437 51.3645 -67.1588 94.023 -27.3521 -147.1153 -86.2655 152.3594 32.5962 -178.9164 -59.9562 61.6939 -57.8994 61.0608 -177.2891 57.8364 176.7966 -61.5533 -60.463 178.2848 61.2218 177.7959 56.5437 -60.5193 62.8901 -58.3621 -175.4251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 32187 LenC2= 5819 LenP2D= 17927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.05D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00182 0.00205 0.00370 0.00501 0.00738 0.00905 0.01021 0.01539 0.02302 0.03847 0.04240 0.04568 0.04897 0.04967 0.05287 0.06442 0.07324 0.07427 0.07483 0.07614 0.07802 0.08140 0.08313 0.08470 0.11313 0.11560 0.12244 0.13351 0.14400 0.14935 0.15705 0.15921 0.16028 0.16366 0.16458 0.16833 0.17316 0.19804 0.20289 0.20969 0.23232 0.23444 0.25267 0.25584 0.26861 0.28498 0.29955 0.30847 0.32371 0.33764 0.33987 0.34081 0.34095 0.34220 0.34307 0.34353 0.34413 0.34483 0.34633 0.34895 0.35645 0.35841 0.36311 0.36808 0.37371 0.50080 0.51048 0.60643 0.62234 0.87852 0.92299 RFO step: Lambda=-5.18692342D-07. 1 2 3 0.00145343 0.00000114 0.00000000 0.00000072 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.52520 3.06063 3.06013 3.63924 3.56401 3.53917 3.23445 1.88978 2.59056 2.79597 2.80099 2.89150 2.91568 2.09284 2.09099 2.07691 2.07927 2.08324 2.08956 2.07790 2.08862 2.08978 2.08860 2.08848 2.07961 1.91838 1.91322 1.63236 2.07476 1.93134 1.94287 1.78430 1.88119 2.12160 2.13720 2.02431 1.95276 1.91352 1.92091 1.88398 1.91525 1.87545 1.88898 1.80780 1.80118 2.00512 1.99676 1.94080 1.97800 1.82451 1.84947 1.92714 1.95765 1.92113 2.14748 1.94453 2.19113 1.90572 1.91572 1.92040 1.91074 1.90561 1.90557 1.93850 1.93875 1.89538 1.89420 1.89806 1.89818 -1.19340 1.11757 3.10935 2.99178 0.85607 -1.16895 1.02256 -1.11314 -3.13817 -1.32521 2.82227 0.79724 1.77032 -2.41348 -0.38376 0.00536 3.13782 -3.13865 -0.00647 -0.01125 3.12092 -0.06229 -2.15692 2.02889 3.09263 0.99800 -1.09937 1.06100 -1.04905 -3.13577 -2.09405 2.07908 -0.00763 3.09031 -1.18280 1.09326 -1.10327 0.90681 -3.10032 0.95609 2.96616 -1.04097 -1.17651 3.06662 0.91695 2.99981 0.95976 -1.18992 0.96095 -1.07910 3.05441 -0.00012 -0.00013 0.00014 0.00026 0.00002 -0.00016 0.00008 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00023 0.00005 0.00009 -0.00005 -0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00013 0.00005 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00005 0.00002 0.00005 0.00004 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00015 0.00005 0.00002 0.00009 0.00003 -0.00004 0.00007 -0.00002 -0.00004 0.00001 0.00004 0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00007 0.00008 0.00001 -0.00018 0.00023 -0.00004 -0.00007 0.00012 -0.00008 -0.00002 -0.00003 0.00006 0.00009 -0.00001 -0.00001 0.00013 -0.00002 -0.00005 -0.00004 0.00001 0.00007 -0.00005 -0.00006 0.00014 -0.00022 0.00012 -0.00004 0.00012 -0.00008 -0.00003 0.00008 -0.00001 -0.00009 0.00004 0.00001 -0.00006 0.00004 0.00004 -0.00002 -0.00002 0.00003 0.00059 0.00050 0.00052 -0.00084 -0.00085 -0.00090 -0.00081 -0.00082 -0.00087 -0.00079 -0.00080 -0.00085 -0.00024 -0.00006 0.00003 0.00010 0.00011 -0.00004 -0.00002 0.00001 0.00003 0.00075 0.00082 0.00077 0.00070 0.00078 0.00072 -0.00103 -0.00098 -0.00106 -0.00098 -0.00093 -0.00102 0.00026 0.00039 0.00031 0.00027 0.00040 0.00032 0.00023 0.00036 0.00028 -0.00041 -0.00049 -0.00059 -0.00037 -0.00046 -0.00056 -0.00044 -0.00053 -0.00063 -0.00026 -0.00016 0.00019 0.00112 0.00004 -0.00055 0.00028 -0.00003 -0.00006 -0.00011 0.00010 0.00003 -0.00036 0.00008 -0.00003 -0.00003 -0.00002 0.00000 0.00013 0.00000 0.00000 0.00003 0.00006 -0.00005 -0.00004 0.00005 0.00027 -0.00004 -0.00007 -0.00009 -0.00011 -0.00032 0.00022 0.00032 -0.00016 -0.00016 -0.00012 0.00024 0.00001 0.00002 -0.00024 0.00011 -0.00046 -0.00018 -0.00020 0.00021 0.00016 0.00035 -0.00043 0.00044 -0.00011 -0.00006 -0.00006 0.00028 -0.00013 0.00010 0.00003 -0.00005 -0.00019 0.00007 0.00018 0.00004 -0.00004 0.00002 -0.00006 -0.00017 0.00007 0.00008 0.00007 0.00134 0.00151 0.00143 0.00186 0.00194 0.00171 0.00184 0.00192 0.00169 0.00212 0.00220 0.00197 0.00102 0.00099 0.00145 0.00027 0.00011 0.00042 0.00026 0.00060 0.00044 -0.00152 -0.00159 -0.00146 -0.00170 -0.00177 -0.00164 0.00213 0.00206 0.00213 0.00231 0.00225 0.00231 -0.00121 -0.00162 -0.00075 -0.00110 -0.00152 -0.00064 -0.00082 -0.00124 -0.00036 -0.00064 -0.00088 -0.00115 -0.00088 -0.00111 -0.00139 -0.00089 -0.00112 -0.00139 -0.00041 -0.00011 0.00021 0.00121 0.00007 -0.00058 0.00035 -0.00005 -0.00011 -0.00010 0.00014 0.00006 -0.00034 0.00008 -0.00001 -0.00003 -0.00001 0.00000 0.00016 0.00000 0.00001 0.00002 0.00004 -0.00004 -0.00003 0.00001 0.00031 -0.00003 -0.00014 -0.00001 -0.00010 -0.00050 0.00044 0.00028 -0.00023 -0.00004 -0.00020 0.00023 -0.00002 0.00008 -0.00016 0.00010 -0.00047 -0.00005 -0.00022 0.00016 0.00012 0.00035 -0.00036 0.00039 -0.00017 0.00008 -0.00028 0.00040 -0.00017 0.00022 -0.00005 -0.00008 -0.00010 0.00006 0.00009 0.00007 -0.00004 -0.00004 -0.00003 -0.00013 0.00005 0.00006 0.00010 0.00193 0.00201 0.00195 0.00102 0.00110 0.00081 0.00103 0.00110 0.00082 0.00133 0.00140 0.00112 0.00078 0.00093 0.00148 0.00036 0.00022 0.00038 0.00023 0.00061 0.00047 -0.00077 -0.00077 -0.00070 -0.00099 -0.00099 -0.00092 0.00110 0.00109 0.00106 0.00133 0.00131 0.00129 -0.00095 -0.00123 -0.00044 -0.00084 -0.00112 -0.00032 -0.00059 -0.00088 -0.00008 -0.00105 -0.00137 -0.00174 -0.00126 -0.00157 -0.00195 -0.00133 -0.00165 -0.00202 3.52479 3.06052 3.06034 3.64045 3.56407 3.53858 3.23481 1.88972 2.59046 2.79587 2.80113 2.89156 2.91534 2.09292 2.09098 2.07688 2.07925 2.08324 2.08973 2.07790 2.08863 2.08980 2.08864 2.08844 2.07958 1.91838 1.91354 1.63234 2.07463 1.93133 1.94277 1.78381 1.88163 2.12187 2.13697 2.02426 1.95256 1.91375 1.92089 1.88406 1.91509 1.87555 1.88851 1.80775 1.80096 2.00528 1.99688 1.94115 1.97764 1.82490 1.84930 1.92722 1.95736 1.92153 2.14731 1.94475 2.19108 1.90564 1.91562 1.92045 1.91083 1.90568 1.90553 1.93845 1.93872 1.89525 1.89425 1.89811 1.89827 -1.19147 1.11957 3.11131 2.99280 0.85717 -1.16814 1.02359 -1.11204 -3.13734 -1.32389 2.82367 0.79836 1.77109 -2.41255 -0.38228 0.00572 3.13804 -3.13827 -0.00624 -0.01064 3.12139 -0.06307 -2.15769 2.02819 3.09164 0.99701 -1.10029 1.06210 -1.04797 -3.13470 -2.09272 2.08039 -0.00635 3.08936 -1.18403 1.09282 -1.10410 0.90569 -3.10065 0.95549 2.96528 -1.04105 -1.17756 3.06525 0.91521 2.99856 0.95818 -1.19186 0.95962 -1.08075 3.05239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000049 0.005306 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.284135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 4 7 7 7 8 8 8 8 9 9 10 10 12 12 12 13 13 13 4 5 6 9 10 11 11 26 11 12 13 9 10 14 15 16 17 18 19 20 21 22 23 24 25 1.8655 1.6196 1.6193 1.9258 1.886 1.8728 1.7116 1.0 1.3709 1.4796 1.4822 1.5301 1.5429 1.1075 1.1065 1.0991 1.1003 1.1024 1.1057 1.0996 1.1053 1.1059 1.1052 1.1052 1.1005 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 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 A44 4 4 4 5 5 6 10 1 11 11 12 9 9 9 10 10 14 1 1 1 8 8 16 2 2 2 8 8 18 2 2 3 7 7 7 20 20 21 7 7 7 23 23 24 1 1 1 1 1 1 2 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 9 6 9 9 11 26 12 13 13 10 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 3 7 7 20 21 22 21 22 22 23 24 25 24 25 25 109.9149 109.6195 93.5275 118.8752 110.6578 111.3183 102.2331 107.7841 121.5586 122.4525 115.9842 111.8851 109.6368 110.0602 107.9441 109.7355 107.4556 108.2308 103.5793 103.2001 114.8851 114.4062 111.1997 113.331 104.5369 105.9669 110.4169 112.1648 110.0729 123.0416 111.4133 125.5428 109.19 109.7628 110.0306 109.4776 109.1834 109.1809 111.0677 111.0822 108.597 108.5299 108.7507 108.7575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 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 5 6 9 4 4 4 5 5 5 6 6 6 11 11 11 10 10 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 10 10 10 14 14 14 15 15 15 9 9 9 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 26 26 26 8 16 17 8 16 17 8 16 17 8 18 19 3 7 2 3 2 3 20 21 22 20 21 22 23 24 25 23 24 25 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 -68.377 64.032 178.1529 171.4163 49.0494 -66.9759 58.5885 -63.7783 -179.8037 -75.929 161.7041 45.6788 101.4317 -138.2822 -21.9876 0.3074 179.7838 -179.8313 -0.3706 -0.6448 178.8158 -3.5691 -123.5823 116.2468 177.1946 57.1814 -62.9895 60.7911 -60.1063 -179.6662 -119.9801 119.1225 -0.4374 177.0619 -67.7692 62.639 -63.2125 51.9564 -177.6354 54.7797 169.9486 -59.6432 -67.4091 175.7043 52.5372 171.8766 54.9899 -68.1771 55.0585 -61.8281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.26409999999993 AuxInfo=1/0/N:12,13,8,10,9,11,7,4,5,6,3,2,1/E:(1,2)(9,10)/CRV:6.3,9.1,10.1,11.1/rA:26SSS1OO1O1NCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1s8;s2s8;s2s3s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873244 0.000000 7.596217 2.964146 0.000000 1.630925 5.581227 8.464432 0.000000 1.451279 5.707203 8.175796 2.507995 0.000000 1.451381 5.092771 7.776816 2.507535 2.533328 0.000000 6.962807 2.720365 2.760604 7.355955 7.594004 7.517492 0.000000 2.717608 2.788684 5.066927 3.947309 3.117287 3.256763 4.864999 0.000000 1.766193 3.250305 5.996612 2.554449 2.623870 2.621707 5.197789 1.523292 0.000000 4.121694 1.808815 3.680397 5.103117 4.538180 4.653098 3.470857 1.527714 2.556042 0.000000 6.471998 1.777109 1.689904 7.123231 7.137836 6.822773 1.408929 4.149071 4.762023 2.728184 0.000000 8.366719 4.115821 3.183128 8.740102 8.911367 8.962983 1.465006 6.195900 6.601179 4.737590 2.518456 0.000000 6.427036 3.052231 4.127077 6.522580 7.102005 7.132345 1.466075 4.797701 4.708322 3.681194 2.538534 2.452876 0.000000 2.890257 3.738125 5.671257 4.214503 2.739140 3.625495 5.508422 1.097250 2.152801 2.139901 4.867007 6.731908 5.448305 0.000000 2.895834 3.010203 5.163446 4.304110 3.419529 2.921835 5.437910 1.097582 2.158016 2.159420 4.494982 6.778432 5.529706 1.751041 0.000000 2.340826 3.626177 6.248034 2.637985 2.853214 3.509126 5.017637 2.159355 1.094985 2.810527 4.867799 6.339985 4.314926 2.494025 3.065902 0.000000 2.327756 2.880395 5.816204 2.737200 3.514524 2.747398 4.956137 2.187164 1.093540 2.858195 4.515208 6.408547 4.423398 3.080915 2.536610 1.781657 0.000000 4.863758 2.400218 3.316161 6.016723 5.102359 5.282477 3.813213 2.146553 3.482662 1.095058 2.878137 4.883375 4.357665 2.429012 2.463893 3.789117 3.849688 0.000000 4.435494 2.399702 4.017002 5.195418 4.701339 5.239795 3.155187 2.155767 2.812300 1.095347 2.859411 4.321042 3.150931 2.465900 3.061726 2.623188 3.223155 1.765580 0.000000 8.880870 4.432683 2.699559 9.414681 9.376230 9.398052 2.151155 6.512352 7.130116 4.995693 2.673044 1.089776 3.415567 7.002786 6.990646 6.970309 6.982081 4.905811 4.708582 0.000000 8.524102 4.717450 4.004105 8.837936 8.932472 9.275587 2.088980 6.419781 6.782599 5.003612 3.261427 1.094751 2.627093 6.817322 7.133691 6.360922 6.721138 5.165532 4.368140 1.768653 0.000000 8.962090 4.655637 3.824063 9.200472 9.621167 9.506808 2.086309 6.950496 7.204098 5.547886 3.164964 1.094509 2.746610 7.577626 7.499216 6.946539 6.873097 5.788970 5.176602 1.774222 1.785213 0.000000 6.145280 3.443209 4.594195 6.246925 6.624654 7.036354 2.084285 4.551169 4.468590 3.510987 3.057074 2.903319 1.093967 5.012146 5.435903 3.879068 4.426211 4.189181 2.704304 3.810488 2.691494 3.423591 0.000000 5.712388 2.614778 4.404667 5.724034 6.554697 6.321053 2.141847 4.363764 4.048195 3.486436 2.733254 3.367766 1.090379 5.153405 5.019974 3.768527 3.577765 4.335503 3.165484 4.249751 3.690964 3.553618 1.783879 0.000000 7.329841 4.029769 4.818077 7.255140 8.036492 8.041082 2.101843 5.863697 5.658231 4.775555 3.363395 2.525619 1.094772 6.513501 6.591062 5.202089 5.300052 5.433042 4.219993 3.599669 2.613048 2.417156 1.784060 1.762139 0.000000 2.239810 5.868718 8.678942 0.986019 2.684184 3.388173 7.330961 4.230036 2.845095 5.260669 7.261463 8.645592 6.385783 4.364490 4.790693 2.530112 3.178899 6.194994 5.146971 9.373493 8.624843 9.118112 5.979041 5.683181 7.065332 0.000000 1.2584918 0.1982138 0.1838553 -18.77317 -14.07245 -10.00420 -9.95659 -9.95225 -9.94726 -9.94320 -9.93890 -7.95980 -7.70113 -7.64805 -5.97916 -5.97813 -5.97435 -5.72452 -5.71932 -5.70898 -5.67116 -5.66564 -5.65808 -1.12899 -0.99702 -0.98878 -0.90532 -0.79914 -0.76774 -0.71899 -0.69079 -0.65952 -0.63030 -0.62244 -0.56578 -0.54110 -0.51396 -0.48217 -0.47331 -0.45676 -0.45305 -0.43935 -0.43469 -0.41348 -0.39783 -0.39313 -0.38967 -0.37806 -0.36679 -0.36555 -0.35009 -0.33733 -0.32191 -0.31742 -0.30924 -0.28541 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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 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 N 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 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S 0.74093 1.22755 0.97472 1.00715 1.17302 0.33584 1.80116 1.79722 1.80050 0.20811 0.20864 0.20698 0.76612 0.71416 0.76063 0.43046 0.38252 0.22480 0.74101 1.22739 0.97712 1.00803 1.07231 0.84699 1.78969 1.81319 1.79504 0.21189 0.20826 0.21155 0.59324 0.89363 0.65676 0.27273 0.90742 0.48747 0.74104 1.22736 0.97750 1.00934 1.06692 0.87765 1.80412 1.79426 1.79769 0.21087 0.21240 0.21226 0.76161 0.63634 0.67057 0.72147 0.45630 0.74471 1.13231 0.85945 0.93703 0.94561 1.32185 0.97605 1.17638 0.55247 0.24447 0.44624 1.13256 0.85903 0.95901 1.01627 1.21443 1.21587 0.97359 0.45395 0.45063 0.28457 1.13260 0.85897 0.96553 1.01960 1.24138 1.07281 1.07682 0.46158 0.35152 0.34433 1.15926 0.83113 0.82974 0.63864 0.97566 0.94728 1.12768 0.06198 0.00837 0.37033 1.17421 0.81426 0.71985 0.61868 0.85932 0.88967 0.94264 0.05003 0.10193 0.17785 1.17415 0.81408 0.72622 0.72085 0.82308 0.93287 0.98032 0.05186 0.16762 0.24443 1.17425 0.81416 0.71757 0.77206 0.87254 0.96740 0.84355 0.08728 0.30853 0.11270 1.17456 0.81408 0.76364 0.66780 0.88106 0.87682 0.76873 0.22111 0.17076 0.27546 1.17422 0.81436 0.73737 0.68778 0.79015 0.98194 0.93713 0.08341 0.22644 0.18723 1.17421 0.81436 0.73597 0.68713 0.92625 0.81636 0.96811 0.17263 0.10417 0.21634 0.51108 0.22843 0.51072 0.22542 0.50923 0.25075 0.50360 0.19144 0.51077 0.17818 0.51545 0.23613 0.50651 0.21159 0.51525 0.25074 0.51365 0.24238 0.51540 0.25040 0.50936 0.22067 0.51461 0.24555 0.47052 0.13498 -4.1829 7.1602 -3.1612 8.8746 -124.3134 -97.2091 -107.4797 -7.0792 -0.4444 0.7492 -14.6460 12.4583 2.1877 -7.0792 -0.4444 0.7492 -111.5890 73.4129 -16.5924 33.0382 111.2379 -27.1869 -13.0652 17.0297 -18.8793 -9.5424 -6465.3276 -876.4289 -372.2437 -252.7911 34.1512 -155.0315 16.1761 34.8742 18.7395 -1131.7210 -1190.6135 -217.6067 -14.9154 -23.5878 -56.8963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.26409999999993 AuxInfo=1/0/N:12,13,8,10,9,11,7,4,5,6,3,2,1/E:(1,2)(9,10)/CRV:6.3,9.1,10.1,11.1/rA:26SSS1OO1O1NCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1s8;s2s8;s2s3s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051014 0.000000 5.344183 3.151629 0.000000 1.865456 5.878568 5.273461 0.000000 1.619618 6.031314 6.212889 2.856809 0.000000 1.619350 5.279856 6.252555 2.851463 2.788997 0.000000 6.453834 2.694721 2.745320 6.540205 7.697715 6.722945 0.000000 2.809572 2.870965 3.984238 4.156544 3.311924 3.504435 5.040677 0.000000 1.925803 3.362523 3.530190 2.762376 2.921063 2.932321 4.780677 1.530115 0.000000 4.237685 1.885991 3.231632 5.300872 4.777470 4.885578 4.173723 1.542911 2.545940 0.000000 5.481113 1.872846 1.711597 5.716845 6.574001 5.970743 1.370867 3.841840 3.665896 2.925983 0.000000 7.334378 4.126624 3.142979 7.069629 8.600596 7.698619 1.479562 6.226590 5.727279 5.414073 2.488266 0.000000 7.036020 2.892332 4.120706 7.336205 8.342707 6.986636 1.482218 5.555125 5.506622 4.715727 2.501382 2.511516 0.000000 2.997979 3.826773 4.612734 4.429547 2.913157 3.917202 6.012597 1.107483 2.169497 2.158700 4.742434 7.147624 6.593201 0.000000 2.923008 3.018593 4.815980 4.507051 3.526322 3.084449 5.364922 1.106507 2.174187 2.181268 4.335388 6.655956 5.599338 1.784952 0.000000 2.431159 3.912727 3.142859 2.698957 3.098157 3.763570 4.977073 2.228108 1.099053 2.925213 3.793088 5.718880 5.943996 2.528323 3.121233 0.000000 2.426339 3.015343 3.310282 2.882117 3.774251 2.968941 4.028528 2.223339 1.100300 2.878909 3.125495 4.951895 4.687761 3.120194 2.573236 1.814713 0.000000 4.996418 2.411637 4.134931 6.245564 5.322961 5.541945 4.889266 2.186914 3.499727 1.102405 3.735748 6.187221 5.241836 2.464834 2.536000 3.900982 3.900869 0.000000 4.591396 2.434538 2.511967 5.353903 5.045296 5.504819 4.100134 2.211462 2.774691 1.105750 2.750321 5.132731 4.939370 2.579242 3.115230 2.723176 3.161859 1.809620 0.000000 7.091531 4.407036 2.550588 6.663095 8.263770 7.668107 2.113693 6.106717 5.475904 5.348818 2.562668 1.099577 3.437983 6.929439 6.694356 5.263371 4.814883 6.195151 4.874278 0.000000 7.472720 4.716366 3.926617 7.065356 8.856652 7.683837 2.125218 6.711121 6.058371 6.089433 3.224798 1.105251 2.760125 7.686975 7.041628 6.120186 5.153983 6.917885 5.912755 1.800308 0.000000 8.347673 4.698265 3.842746 8.145079 9.568164 8.709686 2.129063 7.023790 6.670741 6.040868 3.186259 1.105865 2.808220 7.918014 7.448959 6.649945 5.946237 6.687637 5.725720 1.797537 1.802129 0.000000 6.435616 2.783829 4.485117 6.828917 7.810538 6.180752 2.143896 5.183265 5.107917 4.606233 2.841888 3.254689 1.105237 6.269608 5.050857 5.711025 4.218938 5.161651 5.028734 4.092356 3.266500 3.766183 0.000000 7.482176 2.786340 4.470810 7.989043 8.667055 7.449415 2.144030 5.637627 5.875279 4.600528 2.837715 3.249301 1.105175 6.613077 5.647928 6.337962 5.199644 4.904566 4.875333 4.110809 3.708882 3.288252 1.794250 0.000000 7.923178 3.990827 4.853142 8.065926 9.291813 7.818447 2.109128 6.613467 6.455764 5.798195 3.381976 2.497960 1.100484 7.659591 6.651790 6.848588 5.570418 6.332070 5.961558 3.575867 2.465707 2.551508 1.792923 1.792948 0.000000 2.370557 6.797669 6.261012 1.000026 3.093431 3.054606 7.455797 4.979589 3.674442 6.216794 6.684552 7.951147 8.195941 5.170813 5.219460 3.655098 3.794376 7.120452 6.313528 7.555138 7.868423 9.039408 7.627303 8.876206 8.890694 0.000000 0.8739851 0.2420969 0.2324316 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= 169 169 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 32187 LenC2= 5900 LenP2D= 17923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.97D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1709.36546760995 -1709.55266269023 -0.187195080285 -1709.74245157337 -0.189788883136 -1708.40104678314 1.341404790232 -1709.75355694860 -1.352510165460 -1709.87699100118 -0.123434052578 -1709.89652453617 -0.019533534997 -1709.90064711965 -0.004122583474 -1709.90095618291 -0.000309063262 -1709.90098679589 -0.000030612978 -1709.90098981229 -0.000003016402 -1709.90089937737 0.000090434919 -1709.90089944210 -0.000000064726 -1709.90089937486 0.000000067240 -1709.90089965897 -0.000000284111 -1709.90089968219 -0.000000023229 -1709.90089968392 -0.000000001724 -1709.90089968405 -0.000000000126 -1709.90089968404 0.000000000005 -1709.90089968405 -0.000000000008 -1709.90089968 20 1.706286086076e+03 -6.400020658595e+03 1.805521657169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64566916e+00 2.81705153e+00 -1.24371006e+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 25 26 16 16 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.079493473 0.039857660 0.010340722 0.024949756 0.005429007 0.043235909 -0.012121793 -0.005382840 -0.003682533 0.026110393 0.082048110 0.039303232 0.064228907 -0.022583738 -0.164543247 0.044473216 -0.102777923 0.122106997 0.008866652 -0.030132128 0.011336527 0.000233316 -0.006721981 0.002966254 -0.052626701 0.003377307 -0.002789335 0.011427709 -0.000640374 -0.029061232 -0.033914626 0.021640208 -0.014037333 -0.000430487 0.001788985 -0.000665030 -0.000431082 0.001326258 -0.001232248 0.001188604 -0.000301935 -0.006431167 0.000749491 -0.004792816 0.004747652 -0.000736470 0.005439787 -0.002849855 -0.001500541 0.000672592 0.005018397 -0.003344329 -0.005365508 -0.001146271 -0.001909152 0.005587442 -0.004898513 0.002869632 -0.009297815 0.001561553 -0.001501487 0.005574668 -0.005909175 -0.006565088 0.004569787 0.003906830 0.005718522 0.007356029 -0.006474195 0.004550825 -0.004696571 0.003040055 -0.004545736 0.004355371 -0.000192708 0.003753940 0.003670419 -0.003651285 0.164543247 0.033274791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1710.00732897517 -1710.00749771912 -0.000168743948 -1710.00749248220 0.000005236914 -1710.00749925622 -0.000006774014 -1710.00762070241 -0.000121446194 -1710.00761586588 0.000004836530 -1710.00762110818 -0.000005242299 -1710.00762104972 0.000000058463 -1710.00762128829 -0.000000238566 -1710.00762131864 -0.000000030353 -1710.00762132085 -0.000000002214 -1710.00762132103 -0.000000000176 -1710.00762132105 -0.000000000024 -1710.00762132110 -0.000000000051 -1710.00762132 14 1.704439918710e+03 -6.386561970787e+03 1.800763996715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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= 16290 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 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 -88.309667 -88.113330 -88.051880 -18.800850 -18.779767 -18.779754 -14.075193 -10.012511 -9.963693 -9.955873 -9.949475 -9.946368 -9.937085 -7.900595 -7.714372 -7.653931 -5.920213 -5.919655 -5.917241 -5.737349 -5.732172 -5.724527 -5.677564 -5.669471 -5.665552 -0.996502 -0.916417 -0.910918 -0.893128 -0.776829 -0.740995 -0.705683 -0.688177 -0.648665 -0.634537 -0.595902 -0.552766 -0.508400 -0.479261 -0.469071 -0.456458 -0.450879 -0.446363 -0.429673 -0.412033 -0.407724 -0.387752 -0.385727 -0.377748 -0.366017 -0.364573 -0.359734 -0.346585 -0.334104 -0.322964 -0.293326 -0.282604 -0.272482 -0.255436 -0.253546 -0.241887 -0.230394 -0.206665 -0.198313 -0.118513 -0.068514 -0.059280 -0.021548 -0.011843 -0.005670 0.018966 0.047388 0.050319 0.064272 0.079702 0.091365 0.097633 0.111478 0.113436 0.121532 0.129357 0.136179 0.147986 0.150743 0.154792 0.175833 0.178128 0.194173 0.200038 0.208587 0.236905 0.246589 0.263561 0.270556 0.272400 0.273948 0.282566 0.290365 0.307223 0.323764 0.338734 0.348496 0.371161 0.372715 0.396797 0.419885 0.436206 0.447759 0.469922 0.484728 0.531959 0.547223 0.550121 0.565203 0.584491 0.600492 0.612690 0.624830 0.629985 0.635899 0.646423 0.692073 0.699866 0.704850 0.737371 0.739901 0.765879 0.778511 0.811608 0.826047 0.833822 0.839685 0.854555 0.865963 0.880925 0.941033 0.950119 0.987810 1.011608 1.015089 1.046472 1.052881 1.070188 1.081967 1.086753 1.109036 1.120794 1.179214 1.190887 1.238153 1.256585 1.349612 1.368113 1.388955 1.581865 5.050765 5.056233 5.067922 5.125452 5.132796 5.152251 5.184437 5.222100 5.287448 7.215186 7.371172 7.469978 22.378108 22.465381 22.507029 22.541156 22.566877 22.619697 31.447532 41.362627 41.398382 41.442181 191.428364 191.608281 191.720873 121.098340 121.096103 121.096078 29.119349 29.118799 29.118811 22.047589 15.959720 15.954786 15.957274 15.956921 15.957254 15.957659 18.407127 18.392678 18.391147 17.470234 17.474925 17.477024 17.452721 17.461139 17.471859 17.450116 17.464208 17.467914 2.583870 2.772931 1.886428 2.876880 1.572586 1.853425 1.811980 1.569033 2.209756 1.974026 2.262228 1.611448 1.609873 1.934575 1.345864 1.748859 1.387160 1.059145 1.617435 1.301289 2.148564 1.020875 1.538964 1.577529 1.170633 2.161036 1.707519 1.256624 1.570002 1.313969 1.828582 2.208238 2.316830 2.176656 2.333962 2.460830 1.868523 1.842783 1.909277 3.396481 1.963129 2.940360 2.079238 2.517544 2.611191 2.974250 1.571890 1.754276 1.650858 1.178790 1.203500 1.286155 1.299836 1.263151 1.022420 1.186096 1.245284 1.286507 1.354304 1.332871 0.836279 1.583246 1.493701 1.521230 1.657400 1.603341 1.299120 1.371360 1.343170 1.443036 1.331686 1.359509 2.124966 1.690134 2.050174 1.708685 2.797245 1.952571 1.685042 2.393342 1.931179 2.279098 2.596474 2.576251 2.884958 2.847017 2.526029 2.671733 2.531374 2.617755 2.533286 2.532144 2.565646 2.541460 2.569661 2.643659 2.628429 2.552864 2.619610 2.609571 2.676491 2.664016 2.495431 2.912695 2.945237 3.101361 3.038101 2.843015 3.014978 2.983956 2.959603 3.070525 2.792311 2.734293 2.651182 2.699863 2.832049 2.718866 2.607864 2.702594 2.749808 2.673056 2.801292 2.762777 2.998730 3.331156 4.830932 3.860346 4.018854 4.684791 13.867660 13.872048 13.816388 13.872707 13.855195 13.852645 13.927827 13.853128 13.875774 29.647228 29.721606 29.763722 57.392998 57.410480 57.394745 57.395754 57.398558 57.376058 80.071015 105.860501 105.857300 105.854687 495.169729 495.159689 495.267320 1.704439918710D+03 PT5722.400S 2017-06-16T11:47:14.000+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 26 S S S O O O N C C C C C C H H H H H H H H H H H H H 1.239479 0.286266 0.077594 -0.591860 -0.559892 -0.525145 0.049932 -0.348447 -0.635483 -0.670028 -0.614005 -0.620032 -0.615536 0.260489 0.263854 0.240019 0.304954 0.311047 0.248413 0.281897 0.234006 0.243973 0.234199 0.269968 0.239840 0.394499 0.00000 -18.77975 -14.07519 -10.01251 -9.96369 -9.95587 -9.94947 -9.94637 -9.93708 -7.90059 -7.71437 -7.65393 -5.92021 -5.91966 -5.91724 -5.73735 -5.73217 -5.72453 -5.67756 -5.66947 -5.66555 -0.99650 -0.91642 -0.91092 -0.89313 -0.77683 -0.74099 -0.70568 -0.68818 -0.64866 -0.63454 -0.59590 -0.55277 -0.50840 -0.47926 -0.46907 -0.45646 -0.45088 -0.44636 -0.42967 -0.41203 -0.40772 -0.38775 -0.38573 -0.37775 -0.36602 -0.36457 -0.35973 -0.34658 -0.33410 -0.32296 -0.29333 -0.28260 -0.27248 -0.25544 -0.25355 -0.24189 -0.23039 -0.20666 -0.19831 -0.11851 -0.06851 -0.05928 -0.02155 -0.01184 -0.00567 0.01897 0.04739 0.05032 0.06427 0.07970 0.09136 0.09763 0.11148 0.11344 0.12153 0.12936 0.13618 0.14799 0.15074 0.15479 0.17583 0.17813 0.19417 0.20004 0.20859 0.23690 0.24659 0.26356 0.27056 0.27240 0.27395 0.28257 0.29037 0.30722 0.32376 0.33873 0.34850 0.37116 0.37271 0.39680 0.41989 0.43621 0.44776 0.46992 0.48473 0.53196 0.54722 0.55012 0.56520 0.58449 0.60049 0.61269 0.62483 0.62998 0.63590 0.64642 0.69207 0.69987 0.70485 0.73737 0.73990 0.76588 0.77851 0.81161 0.82605 0.83382 0.83969 0.85456 0.86596 0.88093 0.94103 0.95012 0.98781 1.01161 1.01509 1.04647 1.05288 1.07019 1.08197 1.08675 1.10904 1.12079 1.17921 1.19089 1.23815 1.25658 1.34961 1.36811 1.38895 1.58187 5.05077 5.05623 5.06792 5.12545 5.13280 5.15225 5.18444 5.22210 5.28745 7.21519 7.37117 7.46998 22.37811 22.46538 22.50703 22.54116 22.56688 22.61970 31.44753 41.36263 41.39838 41.44218 191.42836 191.60828 191.72087 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 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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 H 1S 2S 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 25 H 1S 2S 26 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 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 N 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 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S 0.74111 1.22728 0.97840 1.00509 1.17317 0.53294 1.79852 1.79559 1.79516 0.20899 0.20957 0.20912 0.71805 0.67584 0.67594 0.45492 0.41414 0.35633 0.74107 1.22731 0.97828 1.00757 1.08149 0.84685 1.79931 1.79971 1.79560 0.21084 0.21076 0.21157 0.70895 0.71408 0.66008 0.65240 0.63455 0.53415 0.74104 1.22736 0.97753 1.00917 1.06300 0.88531 1.80293 1.80327 1.78975 0.21098 0.21109 0.21328 0.74466 0.74719 0.57668 0.81975 0.84345 0.33361 1.13263 0.85922 0.96278 0.96000 1.10764 1.09719 1.13733 0.40745 0.41981 0.48670 1.13289 0.85888 0.98245 1.01818 1.08545 0.98319 1.18533 0.42378 0.37822 0.47434 1.13289 0.85887 0.98262 1.01657 1.25046 1.13216 0.87152 0.50972 0.45526 0.31086 1.15921 0.83114 0.82743 0.64955 1.04867 1.05969 0.95528 0.19989 0.22318 0.04469 1.17427 0.81429 0.72398 0.60859 0.87485 0.87119 0.92495 0.07504 0.09373 0.14141 1.17443 0.81402 0.73702 0.76007 0.72280 0.92243 0.96904 0.08775 0.14319 0.21688 1.17437 0.81414 0.72052 0.79007 0.82238 0.86537 0.94379 0.09495 0.19515 0.23973 1.17466 0.81419 0.77327 0.60633 0.79251 0.78790 0.90658 0.21193 0.22526 0.14315 1.17426 0.81437 0.73636 0.70286 0.90370 0.88507 0.89735 0.16936 0.15805 0.17317 1.17425 0.81440 0.73476 0.71094 0.95205 0.96461 0.77519 0.20810 0.21673 0.07099 0.50673 0.24064 0.50780 0.24495 0.50090 0.19192 0.50145 0.20154 0.50853 0.20762 0.49597 0.21063 0.50243 0.22324 0.51014 0.25030 0.50957 0.24884 0.50689 0.22940 0.50697 0.23001 0.51198 0.24967 0.47463 0.14656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S S O O O N C C C C C C H H H H H H H H H H H H H 1.029843 0.185430 -0.000039 -0.570750 -0.522698 -0.520941 0.001261 -0.302311 -0.547637 -0.660455 -0.435781 -0.614561 -0.622016 0.252626 0.247247 0.307174 0.297001 0.283842 0.293394 0.274323 0.239558 0.241594 0.263714 0.263016 0.238348 0.378816 0.00000 -2.39171955e+00 4.59444915e-01 5.33763254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0791 1.1678 1.3567 6.3372 -102.2196 -92.8506 -108.5551 -6.8012 -9.6725 -4.0809 -1.0112 8.3579 -7.3467 -6.8012 -9.6725 -4.0809 -148.4378 -67.0500 111.4051 -4.8609 57.6314 24.6602 -6.7883 -23.7475 27.8002 -22.8525 -4591.5435 -820.5139 -924.7007 120.3669 -60.8016 70.3933 50.6055 26.0173 80.7382 -777.3807 -934.0580 -293.5714 -90.3031 -23.3522 7.3927 0 -1710.0076213 4.421E-9 7.358E-5 -0.7517678,6.2138616,-5.4620938,-5.0565092,-7.1912887,-3.03406 C01 [X(C6H13N1O3S3)] -2.3917196 0.4594449 0.5337633 @ 0.000288106 0.000044026 -0.000207005 -0.000069314 0.000076340 -0.000049089 0.000053618 -0.000070798 -0.000060212 0.000034943 -0.000091336 0.000109988 -0.000078934 0.000086825 0.000043793 0.000021037 0.000029059 0.000142244 0.000001949 0.000008260 -0.000127778 -0.000029867 -0.000020202 0.000011065 -0.000328806 -0.000042935 -0.000103201 0.000075309 0.000001536 0.000002719 0.000025599 -0.000028616 0.000215361 -0.000021058 -0.000005865 0.000025540 -0.000019276 -0.000003639 0.000064026 0.000007617 -0.000030310 0.000001878 -0.000026614 -0.000003156 -0.000004998 0.000032955 -0.000013339 0.000014120 0.000028768 0.000002411 0.000010993 0.000010684 0.000002856 0.000001095 -0.000016250 0.000042710 -0.000067795 0.000003782 -0.000002553 0.000006363 0.000004480 0.000007462 0.000012377 -0.000002273 0.000008272 0.000010945 0.000007199 0.000003852 0.000006099 0.000007589 0.000007206 -0.000013315 0.000010297 -0.000003470 -0.000020305 -0.000021538 -0.000004595 -0.000024910 230.26409999999993 AuxInfo=1/0/N:12,13,8,10,9,11,7,4,5,6,3,2,1/E:(1,2)(9,10)/CRV:6.3,9.1,10.1,11.1/rA:26SSS1OO1O1NCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1s8;s2s8;s2s3s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000087838 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H13NO3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.26409999999993 0 1 AuxInfo=1/0/N:12,13,8,10,9,11,7,4,5,6,3,2,1/E:(1,2)(9,10)/CRV:6.3,9.1,10.1,11.1/rA:26SSS1OO1O1NCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1s8;s2s8;s2s3s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1725.inp" -scrdir="/scratch/" chk=000087838-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 000087838 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 32 32 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000086 0.122718 0.033576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.859010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.3504362239 180 400 180 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.26409999999993 AuxInfo=1/0/N:12,13,8,10,9,11,7,4,5,6,3,2,1/E:(1,2)(9,10)/CRV:6.3,9.1,10.1,11.1/rA:26SSS1OO1O1NCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1s8;s2s8;s2s3s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051013 0.000000 5.344183 3.151629 0.000000 1.865456 5.878567 5.273461 0.000000 1.619619 6.031313 6.212889 2.856809 0.000000 1.619350 5.279856 6.252556 2.851463 2.788998 0.000000 6.453833 2.694721 2.745320 6.540205 7.697715 6.722945 0.000000 2.809571 2.870965 3.984238 4.156543 3.311924 3.504435 5.040676 0.000000 1.925803 3.362523 3.530190 2.762376 2.921062 2.932321 4.780676 1.530115 0.000000 4.237685 1.885991 3.231632 5.300872 4.777470 4.885579 4.173723 1.542911 2.545940 0.000000 5.481112 1.872846 1.711597 5.716845 6.574000 5.970743 1.370867 3.841840 3.665896 2.925983 0.000000 7.334378 4.126624 3.142980 7.069629 8.600596 7.698619 1.479562 6.226590 5.727279 5.414073 2.488267 0.000000 7.036019 2.892332 4.120706 7.336204 8.342706 6.986635 1.482218 5.555125 5.506622 4.715727 2.501382 2.511516 0.000000 2.997979 3.826773 4.612735 4.429547 2.913157 3.917203 6.012597 1.107484 2.169497 2.158701 4.742434 7.147625 6.593201 0.000000 2.923008 3.018593 4.815981 4.507051 3.526323 3.084449 5.364922 1.106507 2.174187 2.181268 4.335388 6.655957 5.599337 1.784953 0.000000 2.431158 3.912727 3.142860 2.698956 3.098157 3.763569 4.977073 2.228108 1.099052 2.925214 3.793088 5.718880 5.943996 2.528323 3.121232 0.000000 2.426338 3.015343 3.310283 2.882117 3.774251 2.968941 4.028527 2.223338 1.100300 2.878909 3.125495 4.951895 4.687760 3.120194 2.573235 1.814712 0.000000 4.996417 2.411636 4.134931 6.245564 5.322961 5.541945 4.889265 2.186914 3.499727 1.102404 3.735748 6.187221 5.241836 2.464834 2.536000 3.900982 3.900868 0.000000 4.591395 2.434537 2.511967 5.353902 5.045296 5.504819 4.100134 2.211461 2.774691 1.105749 2.750321 5.132732 4.939370 2.579242 3.115230 2.723177 3.161858 1.809620 0.000000 7.091531 4.407036 2.550588 6.663095 8.263770 7.668107 2.113693 6.106717 5.475904 5.348818 2.562668 1.099577 3.437982 6.929440 6.694356 5.263372 4.814883 6.195150 4.874279 0.000000 7.472720 4.716366 3.926617 7.065356 8.856652 7.683837 2.125219 6.711121 6.058372 6.089434 3.224798 1.105250 2.760125 7.686976 7.041628 6.120187 5.153983 6.917885 5.912755 1.800308 0.000000 8.347672 4.698266 3.842746 8.145078 9.568164 8.709685 2.129063 7.023789 6.670741 6.040868 3.186259 1.105865 2.808219 7.918014 7.448959 6.649945 5.946237 6.687637 5.725720 1.797536 1.802129 0.000000 6.435615 2.783829 4.485117 6.828917 7.810538 6.180752 2.143896 5.183265 5.107918 4.606233 2.841888 3.254689 1.105237 6.269609 5.050857 5.711025 4.218938 5.161650 5.028734 4.092356 3.266500 3.766182 0.000000 7.482176 2.786340 4.470810 7.989043 8.667055 7.449415 2.144030 5.637627 5.875279 4.600528 2.837715 3.249301 1.105175 6.613078 5.647928 6.337962 5.199644 4.904565 4.875333 4.110808 3.708882 3.288252 1.794250 0.000000 7.923177 3.990827 4.853143 8.065926 9.291813 7.818446 2.109128 6.613466 6.455764 5.798195 3.381976 2.497960 1.100484 7.659591 6.651790 6.848588 5.570418 6.332069 5.961558 3.575867 2.465708 2.551508 1.792922 1.792948 0.000000 2.370557 6.797668 6.261011 1.000026 3.093431 3.054606 7.455796 4.979588 3.674441 6.216794 6.684551 7.951147 8.195940 5.170812 5.219460 3.655097 3.794376 7.120451 6.313527 7.555138 7.868423 9.039407 7.627303 8.876206 8.890693 0.000000 C6H13NO3S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.26409999999993 AuxInfo=1/0/N:12,13,8,10,9,11,7,4,5,6,3,2,1/E:(1,2)(9,10)/CRV:6.3,9.1,10.1,11.1/rA:26SSS1OO1O1NCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1s8;s2s8;s2s3s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8739850 0.2420969 0.2324316 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= 32187 LenC2= 5900 LenP2D= 17923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.97D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1709.41634800955 -1709.60683184218 -0.190483832631 -1709.36618174432 0.240650097860 -1709.12668325827 0.239498486051 -1709.12681262246 -0.000129364193 -1707.66456175260 1.462250869862 -1709.05256536489 -1.388003612297 -1707.02400706294 2.028558301955 -1709.84132336383 -2.817316300893 -1709.96105127650 -0.119727912671 -1710.00093907166 -0.039887795159 -1710.00358336872 -0.002644297060 -1710.00742530770 -0.003841938973 -1710.00759411253 -0.000168804836 -1710.00763104503 -0.000036932499 -1710.00763763319 -0.000006588155 -1710.00763869286 -0.000001059669 -1710.00763871404 -0.000000021187 -1710.00763872326 -0.000000009212 -1710.00763872398 -0.000000000726 -1710.00763872411 -0.000000000129 -1710.00763872413 -0.000000000015 -1710.00763872 22 1.704439679492e+03 -6.386561239041e+03 1.800763484601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.17D-15 1.23D-09 XBig12= 2.96D+02 8.33D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.17D-15 1.23D-09 XBig12= 1.40D+02 2.74D+00. 78 vectors produced by pass 2 Test12= 9.17D-15 1.23D-09 XBig12= 6.63D-01 1.42D-01. 78 vectors produced by pass 3 Test12= 9.17D-15 1.23D-09 XBig12= 4.55D-04 2.65D-03. 58 vectors produced by pass 4 Test12= 9.17D-15 1.23D-09 XBig12= 4.95D-08 2.46D-05. 7 vectors produced by pass 5 Test12= 9.17D-15 1.23D-09 XBig12= 5.12D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.23D-09 XBig12= 7.28D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.454 -14.609 138.309 -18.421 -7.336 131.133 284.804 -43.770 299.010 -68.954 -54.887 339.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1103.500S 2017-06-16T11:52:00.000+02:00 -88.30967 -88.11334 -88.05190 -18.80085 -18.77977 -18.77975 -14.07521 -10.01253 -9.96369 -9.95588 -9.94947 -9.94637 -9.93708 -7.90060 -7.71438 -7.65395 -5.92022 -5.91966 -5.91724 -5.73736 -5.73218 -5.72453 -5.67758 -5.66949 -5.66557 -0.99650 -0.91642 -0.91092 -0.89313 -0.77683 -0.74100 -0.70569 -0.68818 -0.64867 -0.63455 -0.59590 -0.55277 -0.50841 -0.47926 -0.46907 -0.45646 -0.45088 -0.44637 -0.42968 -0.41203 -0.40772 -0.38776 -0.38573 -0.37775 -0.36602 -0.36457 -0.35974 -0.34658 -0.33411 -0.32297 -0.29333 -0.28260 -0.27248 -0.25544 -0.25355 -0.24189 -0.23040 -0.20668 -0.19833 -0.11851 -0.06852 -0.05928 -0.02155 -0.01184 -0.00567 0.01896 0.04738 0.05031 0.06427 0.07970 0.09136 0.09763 0.11148 0.11343 0.12151 0.12934 0.13617 0.14797 0.15074 0.15477 0.17574 0.17812 0.19416 0.20003 0.20858 0.23688 0.24657 0.26356 0.27055 0.27237 0.27392 0.28256 0.29036 0.30723 0.32375 0.33873 0.34848 0.37116 0.37274 0.39677 0.41979 0.43619 0.44773 0.46990 0.48474 0.53197 0.54721 0.55011 0.56516 0.58448 0.60049 0.61269 0.62480 0.63000 0.63588 0.64641 0.69207 0.69985 0.70484 0.73736 0.73989 0.76587 0.77851 0.81160 0.82603 0.83382 0.83968 0.85454 0.86594 0.88092 0.94102 0.95012 0.98781 1.01159 1.01504 1.04646 1.05288 1.07019 1.08196 1.08675 1.10903 1.12079 1.17921 1.19088 1.23815 1.25658 1.34961 1.36811 1.38893 1.58186 5.05077 5.05622 5.06793 5.12542 5.13276 5.15225 5.18444 5.22207 5.28743 7.21518 7.37116 7.46996 22.37809 22.46538 22.50702 22.54115 22.56688 22.61970 31.44752 41.36263 41.39838 41.44218 191.42836 191.60827 191.72086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S S O O O N C C C C C C H H H H H H H H H H H H H 1.029821 0.185521 0.000041 -0.570748 -0.522681 -0.520945 0.001397 -0.302319 -0.547597 -0.660398 -0.436112 -0.614667 -0.622028 0.252622 0.247242 0.307156 0.297003 0.283821 0.293394 0.274370 0.239581 0.241598 0.263735 0.263024 0.238354 0.378815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S O O O N C C C C C C 1.029821 0.185521 0.000041 -0.191932 -0.522681 -0.520945 0.001397 0.197545 0.056562 -0.083184 -0.436112 0.140881 0.143085 0.00000 -2.42170133e+00 -2.02347255e-03 5.93634321e-01 1.75454027e+02 -1.46088948e+01 1.38308671e+02 -1.84211553e+01 -7.33591942e+00 1.31132540e+02 -8.9112 -5.6599 -0.0034 -0.0026 -0.0012 3.9620 8.9678 23.9577 40.5262 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6371 23.8160 40.3996 46.2978 60.5875 83.8650 85.6009 103.1208 116.8131 164.1934 168.8079 228.5803 236.1618 247.6805 252.4826 288.1470 298.7925 319.0933 335.2762 344.9645 384.0019 420.2255 429.3525 530.0195 534.7026 554.4269 601.4916 628.4236 770.5648 831.0389 843.1519 847.3057 922.6132 943.3844 986.0742 1021.6815 1045.4866 1048.8888 1074.4185 1081.9054 1130.2521 1133.9087 1136.5663 1201.2786 1236.5489 1251.7132 1269.2171 1309.2290 1353.3774 1381.4741 1402.6311 1419.4618 1425.8102 1453.9461 1465.9328 1468.3644 1475.1501 1483.6781 1503.3765 2979.3333 2985.8391 2995.6363 2998.4564 3057.4010 3066.6759 3067.3913 3073.3936 3094.7844 3117.4405 3121.4443 3169.5664 3499.4642 9.7866 4.3771 5.9586 2.5551 1.9878 1.8200 1.7462 6.4081 1.9771 4.2564 1.5548 2.8926 3.2068 4.1180 2.8472 2.9772 4.8058 6.7692 7.7739 4.8389 5.0874 3.7889 4.6573 9.0016 4.6056 14.7363 4.3251 4.8839 1.2962 1.9723 6.0346 5.2456 3.1099 4.9478 2.8716 1.7314 1.4047 1.5514 2.5017 1.2313 1.2491 1.3597 1.7987 1.1856 3.4362 1.2332 1.2046 1.1476 1.3037 2.1042 1.1279 1.1052 1.1218 1.1329 1.0420 1.0888 1.0797 1.0453 1.5102 1.0343 1.0356 1.0584 1.0638 1.1024 1.1023 1.1019 1.0566 1.1024 1.0995 1.0991 1.1106 1.0664 0.0003 0.0015 0.0057 0.0032 0.0043 0.0075 0.0075 0.0401 0.0159 0.0676 0.0261 0.0890 0.1054 0.1488 0.1069 0.1456 0.2528 0.4061 0.5149 0.3393 0.4420 0.3942 0.5058 1.4899 0.7758 2.6689 0.9219 1.1364 0.4535 0.8025 2.5276 2.2188 1.5597 2.5944 1.6451 1.0648 0.9047 1.0056 1.7015 0.8491 0.9401 1.0300 1.3690 1.0080 3.0956 1.1384 1.1434 1.1590 1.4069 2.3660 1.3073 1.3120 1.3437 1.4110 1.3193 1.3832 1.3843 1.3557 2.0110 5.4094 5.4396 5.5959 5.6352 6.0716 6.1080 6.1083 5.8802 6.2209 6.2959 6.3097 6.5735 7.6945 0.4016 1.9230 0.9221 2.0409 3.0966 1.0504 1.9294 1.3095 0.1092 5.6586 46.6348 24.4486 34.9057 5.1002 8.8053 18.6982 42.9915 4.9412 9.3880 16.5416 43.4975 6.1620 7.5665 0.7360 3.8724 137.4158 5.4372 14.5489 13.6025 9.2637 5.7145 64.7609 76.1602 93.2789 19.1458 35.3097 53.4254 15.6140 12.9206 0.0672 5.1297 6.5887 108.8344 8.9539 40.9343 7.1026 1.5777 4.3884 8.2590 101.1710 6.3249 26.3210 16.7947 6.9374 24.0998 20.7120 10.2017 8.9197 176.7580 43.7379 43.7838 0.4380 33.7407 5.3706 19.1123 20.9716 3.1964 2.1599 16.7016 2.7752 0.2292 42.9383 16 16 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 -0.04 0.00 0.04 0.09 0.00 -0.10 -0.08 -0.18 0.01 0.37 0.01 0.33 -0.21 0.11 -0.34 -0.14 0.01 0.06 -0.04 0.00 -0.04 0.07 0.00 -0.03 -0.01 -0.01 -0.06 0.10 0.01 0.00 -0.02 0.01 0.04 -0.13 0.03 0.15 0.03 -0.02 -0.08 0.07 0.01 0.01 0.10 0.00 -0.07 -0.03 0.01 0.00 -0.02 -0.02 -0.08 0.18 -0.01 -0.12 0.07 -0.03 -0.04 -0.21 0.04 0.13 -0.20 0.00 0.02 -0.07 0.05 0.17 0.00 -0.02 0.15 0.10 0.06 0.22 0.02 -0.15 0.02 0.30 0.08 -0.01 -0.03 -0.01 0.05 0.07 0.03 0.06 0.07 0.09 -0.01 -0.02 0.00 -0.03 -0.11 0.18 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