Gaussian 09 GINC-KIMIK2023 CBGUSER 000265652 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 100.0959 0 1 AuxInfo=1/0/N:6,4,5,2,3,1/E:(2,3)(4,5)/CRV:4.1,5.1/rA:12SO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s4s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7893.inp" -scrdir="/scratch/" chk=000265652.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 000265652 1 2 3 4 5 6 7 8 9 10 11 12 32 16 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 4 4 4 5 5 5 6 6 2 3 4 5 6 7 8 6 9 10 11 12 1.443 1.4431 1.7804 1.7804 1.5441 1.0973 1.0973 1.5441 1.0973 1.0973 1.1015 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 6 6 9 4 4 4 5 5 11 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 5 4 5 5 6 7 8 7 8 8 6 9 10 9 10 10 5 11 12 11 12 12 118.9518 112.595 112.5951 112.5898 112.5898 81.7053 90.1892 116.1742 116.1701 114.4847 114.4825 105.366 90.1892 116.17 116.1742 114.4825 114.4848 105.366 97.9164 112.9602 112.9579 112.9602 112.958 107.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 8 6 7 8 6 7 8 6 9 10 6 9 10 6 9 10 5 11 12 5 11 12 5 11 12 4 11 12 4 11 12 4 11 12 111.0823 -6.5265 -131.3126 -111.0985 131.2928 6.5066 -0.0109 -117.6197 117.5942 -111.0822 131.3127 6.5266 111.0984 -6.5067 -131.2927 0.0109 -117.5942 117.6198 0.0126 119.1327 -119.104 119.1034 -121.7765 -0.0132 -119.073 0.0471 121.8104 -0.0126 -119.1327 119.104 119.0729 -0.0472 -121.8105 -119.1035 121.7765 0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 12 12 12 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= 1378 NPrTT= 6698 LenC2= 1364 LenP2D= 5025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.19D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.02547 0.02562 0.03715 0.04194 0.04570 0.05066 0.05254 0.06089 0.06542 0.06622 0.06855 0.06927 0.09010 0.09951 0.11265 0.12024 0.18356 0.23762 0.25667 0.26408 0.28013 0.33498 0.33512 0.33911 0.33979 0.33980 0.33981 0.69906 0.99132 RFO step: Lambda=-6.50586604D-05 EMin= 3.72882340D-03 1 2 3 0.00203910 0.00000673 0.00000000 0.00001889 0.00001822 0.00001822 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.07789 3.07792 3.76677 3.76677 2.94977 2.07786 2.07786 2.94977 2.07786 2.07786 2.07964 2.07963 2.11926 1.96821 1.96820 1.96827 1.96828 1.31599 1.58748 1.89419 1.89414 2.03797 2.03796 1.96350 1.58748 1.89414 1.89419 2.03796 2.03797 1.96350 1.79223 1.94120 1.94115 1.94120 1.94115 1.90541 1.90093 -0.17125 -2.31009 -1.90152 2.30949 0.17065 -0.00025 -2.07244 2.07191 -1.90094 2.31008 0.17124 1.90151 -0.17066 -2.30949 0.00025 -2.07191 2.07244 0.00032 2.07802 -2.07730 1.94410 -2.26139 -0.13352 -1.94339 0.13431 2.26217 -0.00032 -2.07802 2.07730 1.94339 -0.13431 -2.26217 -1.94410 2.26139 0.13353 0.00128 0.00128 -0.00008 -0.00008 -0.00192 -0.00032 -0.00032 -0.00192 -0.00032 -0.00032 0.00038 0.00038 -0.00055 0.00032 0.00032 0.00032 0.00032 -0.00068 0.00010 -0.00018 -0.00018 0.00000 0.00000 0.00018 0.00010 -0.00018 -0.00018 0.00000 0.00000 0.00018 0.00047 -0.00003 -0.00003 -0.00003 -0.00003 -0.00031 0.00007 0.00006 0.00006 -0.00006 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00006 0.00006 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00022 -0.00015 0.00007 -0.00037 0.00015 0.00037 -0.00007 0.00000 -0.00022 0.00022 -0.00015 -0.00037 0.00007 0.00015 -0.00007 0.00037 -0.00006 -0.00006 -0.00085 -0.00085 -0.00210 -0.00033 -0.00033 -0.00210 -0.00033 -0.00033 0.00010 0.00010 -0.00059 0.00013 0.00013 0.00013 0.00013 0.00058 -0.00135 0.00182 0.00181 -0.00079 -0.00079 -0.00009 -0.00135 0.00181 0.00182 -0.00079 -0.00079 -0.00009 0.00212 -0.00046 -0.00046 -0.00046 -0.00046 -0.00018 0.00033 0.00130 -0.00065 -0.00033 0.00065 -0.00131 0.00000 0.00097 -0.00098 -0.00033 0.00065 -0.00130 0.00033 0.00131 -0.00065 0.00000 0.00098 -0.00097 0.00000 0.00045 -0.00044 0.00115 0.00160 0.00071 -0.00114 -0.00070 -0.00159 0.00000 -0.00045 0.00044 0.00114 0.00070 0.00159 -0.00115 -0.00160 -0.00071 0.00313 0.00312 0.00281 0.00281 -0.00586 -0.00076 -0.00075 -0.00586 -0.00075 -0.00076 0.00111 0.00111 -0.00253 0.00138 0.00138 0.00137 0.00137 -0.00263 0.00002 -0.00492 -0.00496 0.00171 0.00168 0.00359 0.00002 -0.00496 -0.00492 0.00168 0.00171 0.00359 0.00258 0.00144 0.00144 0.00144 0.00144 -0.00757 0.00029 -0.00056 0.00111 -0.00048 -0.00133 0.00033 -0.00010 -0.00095 0.00071 -0.00030 -0.00111 0.00055 0.00048 -0.00033 0.00133 0.00010 -0.00071 0.00095 0.00012 0.00396 -0.00372 -0.00510 -0.00126 -0.00894 0.00540 0.00924 0.00156 -0.00012 -0.00396 0.00372 -0.00540 -0.00924 -0.00156 0.00510 0.00127 0.00895 0.00307 0.00306 0.00195 0.00195 -0.00795 -0.00108 -0.00108 -0.00795 -0.00108 -0.00108 0.00121 0.00120 -0.00313 0.00151 0.00151 0.00150 0.00150 -0.00207 -0.00131 -0.00312 -0.00317 0.00092 0.00089 0.00342 -0.00131 -0.00316 -0.00312 0.00089 0.00092 0.00342 0.00470 0.00096 0.00097 0.00096 0.00097 -0.00775 0.00062 0.00077 0.00043 -0.00081 -0.00066 -0.00100 -0.00010 0.00005 -0.00029 -0.00062 -0.00043 -0.00077 0.00080 0.00100 0.00066 0.00010 0.00029 -0.00005 0.00013 0.00441 -0.00416 -0.00395 0.00033 -0.00824 0.00427 0.00855 -0.00002 -0.00013 -0.00441 0.00416 -0.00426 -0.00855 0.00003 0.00396 -0.00033 0.00825 3.08095 3.08098 3.76872 3.76872 2.94182 2.07677 2.07678 2.94182 2.07678 2.07677 2.08084 2.08084 2.11613 1.96972 1.96971 1.96977 1.96978 1.31391 1.58617 1.89107 1.89097 2.03889 2.03885 1.96692 1.58617 1.89097 1.89107 2.03885 2.03889 1.96692 1.79693 1.94217 1.94212 1.94217 1.94212 1.89765 1.90155 -0.17048 -2.30966 -1.90232 2.30883 0.16965 -0.00035 -2.07239 2.07162 -1.90156 2.30965 0.17048 1.90231 -0.16966 -2.30884 0.00035 -2.07162 2.07239 0.00045 2.08243 -2.08146 1.94014 -2.26106 -0.14177 -1.93913 0.14286 2.26215 -0.00045 -2.08243 2.08147 1.93913 -0.14286 -2.26214 -1.94014 2.26106 0.14177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001920 0.000440 0.005857 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.624196e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 4 4 4 5 5 5 6 6 2 3 4 5 6 7 8 6 9 10 11 12 1.6287 1.6288 1.9933 1.9933 1.561 1.0996 1.0996 1.561 1.0996 1.0996 1.1005 1.1005 -DE/DX = 0.0013|-DE/DX = 0.0013|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0019|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0019|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 6 6 9 4 4 4 5 5 11 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 5 4 5 5 6 7 8 7 8 8 6 9 10 9 10 10 5 11 12 11 12 12 121.4245 112.7699 112.7697 112.7737 112.774 75.4006 90.9561 108.5291 108.5259 116.7669 116.7664 112.5003 90.956 108.5261 108.529 116.7664 116.7669 112.5003 102.6873 111.2227 111.22 111.2228 111.22 109.1718 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003 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 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 1 1 1 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 8 6 7 8 6 7 8 6 9 10 6 9 10 6 9 10 5 11 12 5 11 12 5 11 12 4 11 12 4 11 12 4 11 108.9155 -9.8119 -132.3582 -108.9488 132.3238 9.7775 -0.0145 -118.7419 118.7118 -108.9158 132.3579 9.8116 108.9484 -9.7778 -132.3242 0.0145 -118.7118 118.7419 0.0184 119.062 -119.0206 111.3886 -129.5678 -7.6504 -111.3481 7.6955 129.6129 -0.0184 -119.0619 119.0206 111.3482 -7.6953 -129.6128 -111.3885 129.568 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 100.0959 AuxInfo=1/0/N:6,4,5,2,3,1/E:(2,3)(4,5)/CRV:4.1,5.1/rA:12SO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s4s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 1.442958 0.000000 1.443051 2.486054 0.000000 1.780423 2.688158 2.688151 0.000000 1.780423 2.688158 2.688151 2.329206 0.000000 2.360569 3.333780 3.333960 1.544095 1.544094 0.000000 2.469333 2.843181 3.524513 1.097328 3.116563 2.234464 0.000000 2.469272 3.524552 2.843016 1.097315 3.116307 2.234427 1.745385 0.000000 2.469270 3.524551 2.843014 3.116306 1.097314 2.234426 4.048344 3.652433 0.000000 2.469332 2.843181 3.524512 3.116563 1.097327 2.234464 3.653107 4.048345 1.745384 0.000000 3.142614 4.310422 3.765114 2.219152 2.219151 1.101544 2.998481 2.428593 2.428592 2.998480 0.000000 3.142350 3.764543 4.310413 2.219126 2.219126 1.101548 2.428598 2.998597 2.998597 2.428599 1.772193 0.000000 5.0497930 2.8499354 2.7257015 -9.93802 -7.91769 -5.93754 -5.93515 -5.93171 -1.08865 -0.96516 -0.83311 -0.68055 -0.63532 -0.53475 -0.48778 -0.47504 -0.46081 -0.40075 -0.38922 -0.38428 -0.35781 -0.33325 -0.26842 -0.26065 -0.25450 -0.25106 -0.01052 0.00514 0.02311 0.03645 0.07642 0.10672 0.11070 0.15238 0.15519 0.16925 0.19584 0.23010 0.23135 0.23822 0.24610 0.27030 0.31237 0.31942 0.36092 0.37322 0.39496 0.46644 0.55985 0.60020 0.61157 0.61170 0.69220 0.73751 0.80141 0.84208 0.84998 0.87904 0.89857 0.94359 0.98010 0.99099 1.03728 1.09371 1.17326 1.37537 1.48813 1.54225 5.05279 5.09405 5.23172 7.28781 22.45315 22.54731 22.62058 41.50902 41.53502 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AuxInfo=1/0/N:6,4,5,2,3,1/E:(2,3)(4,5)/CRV:4.1,5.1/rA:12SO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s4s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 1.628747 0.000000 1.628763 2.841115 0.000000 1.993289 3.023088 3.023166 0.000000 1.993290 3.023085 3.023172 2.437916 0.000000 2.552177 3.637580 3.637996 1.560952 1.560952 0.000000 2.564221 3.015955 3.780291 1.099554 3.182514 2.278497 0.000000 2.564176 3.780373 3.015942 1.099555 3.182202 2.278493 1.828497 0.000000 2.564178 3.780370 3.015952 3.182202 1.099555 2.278493 4.089721 3.657791 0.000000 2.564220 3.015947 3.780297 3.182513 1.099554 2.278497 3.658605 4.089720 1.828497 0.000000 3.313787 4.611265 4.021477 2.211639 2.211640 1.100497 3.053511 2.458604 2.458605 3.053512 0.000000 3.313378 4.020365 4.611343 2.211603 2.211603 1.100495 2.458518 3.053677 3.053676 2.458518 1.793775 0.000000 4.2578440 2.4267107 2.2102254 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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 1378 NPrTT= 6698 LenC2= 1350 LenP2D= 4890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.54D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -665.370091143768 -665.356066140191 0.014025003576 -665.656859029767 -0.300792889575 -665.684682160484 -0.027823130717 -665.756886952257 -0.072204791774 -665.758960441579 -0.002073489321 -665.759048278141 -0.000087836562 -665.759052464686 -0.000004186545 -665.759055847075 -0.000003382389 -665.758944630638 0.000111216437 -665.758944745756 -0.000000115118 -665.758944750329 -0.000000004572 -665.758944767491 -0.000000017162 -665.758944768720 -0.000000001229 -665.758944768798 -0.000000000078 -665.758944768809 -0.000000000011 -665.758944768804 0.000000000005 -665.758944769 17 6.651399129869e+02 -2.256213501752e+03 5.834044901048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23452808e+00 1.94141145e-02 -5.35642372e-05 1 2 3 4 5 6 7 8 9 10 11 12 16 8 8 6 6 6 1 1 1 1 1 1 -0.094690956 0.000687474 -0.000002021 0.099993807 0.170085392 0.000045954 0.096978588 -0.171660355 -0.000041348 -0.051710360 0.000434465 0.049119304 -0.051707492 0.000459587 -0.049121600 -0.025956625 0.000231692 -0.000000378 0.006082480 0.005635093 -0.003704608 0.005983166 -0.005739103 -0.003703947 0.005982886 -0.005741256 0.003701023 0.006082201 0.005633667 0.003707555 0.001480856 0.000086107 0.000000142 0.001481450 -0.000112762 -0.000000077 0.171660355 0.052161212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -665.841644990126 -665.841910073540 -0.000265083414 -665.841711280758 0.000198792781 -665.842206454742 -0.000495173983 -665.842251793677 -0.000045338936 -665.842252131928 -0.000000338250 -665.842221449879 0.000030682048 -665.842221532663 -0.000000082784 -665.842221350359 0.000000182304 -665.842221568988 -0.000000218629 -665.842221577967 -0.000000008978 -665.842221579337 -0.000000001371 -665.842221579368 -0.000000000031 -665.842221579370 -0.000000000002 -665.842221579 14 6.636038161217e+02 -2.199730998465e+03 5.565599813024e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 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 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 -88.280420 -18.766060 -18.766059 -9.960419 -9.960414 -9.952287 -7.873369 -5.893612 -5.891909 -5.889353 -0.964678 -0.877269 -0.788444 -0.660201 -0.634783 -0.542524 -0.474341 -0.460388 -0.428796 -0.409800 -0.391243 -0.369233 -0.362411 -0.344595 -0.245851 -0.241125 -0.237108 -0.234552 -0.093861 -0.068020 -0.024464 0.001903 0.060111 0.084010 0.091016 0.110376 0.143222 0.177130 0.201907 0.212318 0.236876 0.237717 0.246204 0.247597 0.275808 0.301674 0.347070 0.360174 0.392652 0.449588 0.567736 0.581865 0.582442 0.640964 0.659831 0.752338 0.781432 0.821717 0.876836 0.878270 0.889360 0.933964 0.964434 0.998361 1.000316 1.106581 1.223892 1.321151 1.363192 1.437957 5.052062 5.086207 5.157037 7.253718 22.441849 22.526203 22.596204 41.414003 41.425439 191.470782 121.097937 29.119383 29.119514 15.955374 15.955906 15.958517 18.404325 17.465976 17.471004 17.477185 2.606631 2.863811 1.574704 1.414922 2.319154 1.858615 0.980816 1.765934 1.674032 1.006945 2.451931 1.781562 1.396332 1.252554 2.186423 2.301048 2.343083 1.998290 2.795261 2.533535 2.429997 2.349919 1.013147 1.444095 1.297656 1.671164 1.263811 1.508178 1.143751 1.207716 1.063487 1.451800 1.371674 1.714128 1.700188 1.018626 2.744843 1.598722 2.253704 2.678520 2.711511 2.562180 2.632797 2.508638 2.720874 2.656144 2.599745 2.662406 3.007804 2.555758 2.995297 2.992660 3.101319 2.517944 2.487039 2.639569 2.841781 3.293591 4.976900 4.368241 13.802985 13.896720 13.884064 29.653390 57.417345 57.398364 57.373938 105.858228 105.856528 495.203756 6.636038161217D+02 PT146.800S Sun Mar 4 22:29:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C H H H H H H 1.206463 -0.606858 -0.606877 -0.559938 -0.559938 -0.507190 0.275894 0.275880 0.275880 0.275894 0.265400 0.265390 0.00000 -9.95229 -7.87337 -5.89361 -5.89191 -5.88935 -0.96468 -0.87727 -0.78844 -0.66020 -0.63478 -0.54252 -0.47434 -0.46039 -0.42880 -0.40980 -0.39124 -0.36923 -0.36241 -0.34460 -0.24585 -0.24112 -0.23711 -0.23455 -0.09386 -0.06802 -0.02446 0.00190 0.06011 0.08401 0.09102 0.11038 0.14322 0.17713 0.20191 0.21232 0.23688 0.23772 0.24620 0.24760 0.27581 0.30167 0.34707 0.36017 0.39265 0.44959 0.56774 0.58186 0.58244 0.64096 0.65983 0.75234 0.78143 0.82172 0.87684 0.87827 0.88936 0.93396 0.96443 0.99836 1.00032 1.10658 1.22389 1.32115 1.36319 1.43796 5.05206 5.08621 5.15704 7.25372 22.44185 22.52620 22.59620 41.41400 41.42544 191.47078 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 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 -88.28042 -18.76606 -18.76606 -9.96042 -9.96041 -9.95229 -7.87337 -5.89361 -5.89191 -5.88935 -0.96468 -0.87727 -0.78844 -0.66020 -0.63478 -0.54252 -0.47434 -0.46039 -0.42880 -0.40980 -0.39124 -0.36923 -0.36241 -0.34460 -0.24585 -0.24112 -0.23711 -0.23455 -0.09386 -0.06802 -0.02446 0.00190 0.06011 0.08401 0.09102 0.11038 0.14322 0.17713 0.20191 0.21232 0.23688 0.23772 0.24620 0.24760 0.27581 0.30167 0.34707 0.36017 0.39265 0.44959 0.56774 0.58186 0.58244 0.64096 0.65983 0.75234 0.78143 0.82172 0.87684 0.87827 0.88936 0.93396 0.96443 0.99836 1.00032 1.10658 1.22389 1.32115 1.36319 1.43796 5.05206 5.08621 5.15704 7.25372 22.44185 22.52620 22.59620 41.41400 41.42544 191.47078 0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11466 0.00000 0.00020 0.00000 0.02293 0.00000 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74108 1.22732 0.97801 1.00604 1.15092 0.57989 1.79647 1.79557 1.79874 0.20970 0.20776 0.21002 0.68712 0.69863 0.71195 0.44088 0.20366 0.57407 1.13289 0.85890 0.97971 1.02553 1.14656 0.89551 1.21028 0.45584 0.33460 0.51661 1.13289 0.85890 0.97971 1.02553 1.15239 0.88968 1.21027 0.45916 0.33129 0.51661 1.17447 0.81408 0.73566 0.74224 0.72424 0.97129 0.89581 0.09898 0.24871 0.13205 1.17447 0.81408 0.73566 0.74224 0.72425 0.97129 0.89580 0.09898 0.24871 0.13205 1.17427 0.81438 0.72624 0.60511 0.88856 0.95872 0.81900 0.12437 0.25635 0.05470 0.50543 0.21684 0.50543 0.21687 0.50543 0.21687 0.50543 0.21684 0.51077 0.23094 0.51077 0.23096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C H H H H H H 0.982176 -0.556431 -0.556429 -0.537530 -0.537530 -0.421691 0.277731 0.277705 0.277705 0.277731 0.258293 0.258269 0.00000 -2.42476477e+00 2.07685256e-02 -5.77163828e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1631 0.0528 -0.0001 6.1634 -49.6168 -49.9452 -38.9179 0.6292 -0.0002 -0.0028 -3.4568 -3.7852 7.2420 0.6292 -0.0002 -0.0028 -30.6977 15.8835 0.0018 -20.9501 4.9875 0.0003 -4.8726 4.0286 0.0011 -0.0040 -470.5760 -219.5197 -180.4667 4.0114 -0.0029 7.7813 -0.0105 -0.0033 0.0016 -124.6407 -109.9253 -58.7129 -0.0035 -0.0004 0.9484 0 -665.8422216 9.72E-9 0.00106 -2.5700437,-2.814227,5.3842707,0.467783,-0.0001228,-0.0020625 C01 [X(C3H6O2S1)] -2.4247648 0.0207685 -0.0000577 @ -0.001797576 0.000008007 -0.000000014 0.001005821 0.000901433 0.000000183 0.000986928 -0.000913731 -0.000000104 -0.002105013 0.000023430 -0.000629121 -0.002105176 0.000023010 0.000629048 0.004648327 -0.000042764 0.000000061 0.000235681 -0.000108372 -0.000430481 0.000237881 0.000101203 -0.000435134 0.000237856 0.000100922 0.000435200 0.000235727 -0.000108687 0.000430437 -0.000790305 0.000108860 0.000000035 -0.000790152 -0.000093310 -0.000000110 100.0959 AuxInfo=1/0/N:6,4,5,2,3,1/E:(2,3)(4,5)/CRV:4.1,5.1/rA:12SO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s4s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265652 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H6O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0959 0 1 AuxInfo=1/0/N:6,4,5,2,3,1/E:(2,3)(4,5)/CRV:4.1,5.1/rA:12SO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s4s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8202.inp" -scrdir="/scratch/" chk=000265652-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 000265652 1 2 3 4 5 6 7 8 9 10 11 12 32 16 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.004649 0.001060 0.010736 0.004254 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.937390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 313.7249547570 80 180 80 28 28 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 100.0959 AuxInfo=1/0/N:6,4,5,2,3,1/E:(2,3)(4,5)/CRV:4.1,5.1/rA:12SO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s4s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 1.628748 0.000000 1.628763 2.841115 0.000000 1.993290 3.023089 3.023167 0.000000 1.993289 3.023085 3.023172 2.437916 0.000000 2.552176 3.637580 3.637996 1.560952 1.560952 0.000000 2.564221 3.015954 3.780291 1.099555 3.182514 2.278497 0.000000 2.564176 3.780374 3.015942 1.099555 3.182201 2.278493 1.828497 0.000000 2.564178 3.780371 3.015952 3.182203 1.099556 2.278493 4.089721 3.657791 0.000000 2.564220 3.015947 3.780297 3.182513 1.099555 2.278497 3.658605 4.089720 1.828497 0.000000 3.313787 4.611265 4.021477 2.211639 2.211640 1.100497 3.053511 2.458604 2.458605 3.053512 0.000000 3.313378 4.020365 4.611343 2.211603 2.211603 1.100494 2.458519 3.053676 3.053676 2.458518 1.793775 0.000000 C3H6O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 100.0959 AuxInfo=1/0/N:6,4,5,2,3,1/E:(2,3)(4,5)/CRV:4.1,5.1/rA:12SO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s4s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 4.2578428 2.4267108 2.2102252 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= 1378 NPrTT= 6698 LenC2= 1350 LenP2D= 4890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.54D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -665.414918374651 -665.509442631226 -0.094524256575 -665.422405704961 0.087036926265 -665.124954495417 0.297451209544 -665.124871053785 0.000083441633 -660.055360970851 5.069510082933 -665.006554004564 -4.951193033712 -665.758332150082 -0.751778145518 -665.806491377355 -0.048159227273 -665.839173064378 -0.032681687023 -665.842108841218 -0.002935776840 -665.842200117478 -0.000091276259 -665.842209933828 -0.000009816350 -665.842221140662 -0.000011206834 -665.842221518933 -0.000000378271 -665.842221520028 -0.000000001095 -665.842221520052 -0.000000000025 -665.842221520047 0.000000000005 -665.842221520 18 6.636038142525e+02 -2.199730950441e+03 5.565599599116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192000. IVT= 38866 IEndB= 38866 NGot= 939524096 MDV= 934234811 LenX= 934234811 LenY= 934227970 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= 3240 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6163186. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.73D-15 2.56D-09 XBig12= 1.93D+02 1.01D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.73D-15 2.56D-09 XBig12= 1.92D+02 4.51D+00. 36 vectors produced by pass 2 Test12= 3.73D-15 2.56D-09 XBig12= 8.64D-01 3.08D-01. 36 vectors produced by pass 3 Test12= 3.73D-15 2.56D-09 XBig12= 1.33D-03 9.60D-03. 24 vectors produced by pass 4 Test12= 3.73D-15 2.56D-09 XBig12= 3.31D-07 1.15D-04. 4 vectors produced by pass 5 Test12= 3.73D-15 2.56D-09 XBig12= 1.20D-11 8.46D-07. 1 vectors produced by pass 6 Test12= 3.73D-15 2.56D-09 XBig12= 1.31D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 173 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.296 0.000 60.318 0.000 0.000 53.427 166.650 -0.008 169.856 0.000 0.001 93.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT149.200S Sun Mar 4 22:30:25 2018 -88.28042 -18.76606 -18.76606 -9.96042 -9.96041 -9.95229 -7.87337 -5.89361 -5.89191 -5.88935 -0.96468 -0.87727 -0.78844 -0.66020 -0.63478 -0.54252 -0.47434 -0.46039 -0.42880 -0.40980 -0.39124 -0.36923 -0.36241 -0.34460 -0.24585 -0.24112 -0.23711 -0.23455 -0.09386 -0.06802 -0.02446 0.00190 0.06011 0.08401 0.09102 0.11038 0.14322 0.17713 0.20191 0.21232 0.23688 0.23772 0.24620 0.24760 0.27581 0.30167 0.34707 0.36017 0.39265 0.44959 0.56774 0.58187 0.58244 0.64096 0.65983 0.75234 0.78143 0.82172 0.87684 0.87827 0.88936 0.93396 0.96443 0.99836 1.00032 1.10658 1.22389 1.32115 1.36319 1.43796 5.05206 5.08621 5.15704 7.25372 22.44185 22.52620 22.59620 41.41400 41.42544 191.47078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C H H H H H H 0.982177 -0.556432 -0.556428 -0.537531 -0.537531 -0.421690 0.277731 0.277705 0.277705 0.277731 0.258293 0.258268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S O O C C C 0.982177 -0.556432 -0.556428 0.017905 0.017905 0.094872 0.00000 -2.42485457e+00 -3.81903114e-04 -3.84466386e-07 7.22960928e+01 -4.63243033e-04 6.03176060e+01 3.34272264e-06 5.47427010e-05 5.34274200e+01 -90.4569 -12.8779 -0.0011 0.0002 0.0036 3.8323 25.2012 176.5207 194.9821 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 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 -90.3877 176.4503 194.9696 238.1221 281.3228 456.3504 557.5729 662.2551 722.6324 725.2541 823.9495 849.3829 919.9501 952.9371 982.4394 985.0489 1084.9748 1136.3479 1160.6995 1208.1012 1230.5907 1414.3732 1425.0146 1468.0160 3049.9974 3063.2410 3067.3851 3118.9705 3165.4035 3171.1085 1.8000 3.4215 4.1804 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