Gaussian 09 GINC-KIMIK2106 CBGUSER 000005483 EM64L-G09RevD.01 14-Apr-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 154.12339999999995 0 1 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6633.inp" -scrdir="/scratch/" chk=000005483.chk nprocshared=8 mem=21GB #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 000005483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 9 9 6 18 7 10 19 10 7 9 12 7 8 11 15 16 17 10 13 14 1.8231 1.3413 1.2295 1.3532 0.9809 1.2249 1.3877 1.4443 1.0158 1.5218 1.5229 1.0953 1.096 1.0962 1.0956 1.5071 1.0935 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 7 7 9 1 1 1 7 7 8 2 2 5 6 6 6 15 15 16 5 5 5 10 10 13 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 18 19 9 12 12 7 8 11 8 11 11 5 6 6 15 16 17 16 17 17 10 13 14 13 14 14 4 9 9 96.621 112.0007 122.6564 119.5015 117.8197 107.8278 109.6877 108.5232 111.7304 109.9406 109.0721 124.8095 122.6935 112.4912 110.214 112.2325 111.3324 107.006 107.5436 108.3036 112.9126 107.193 109.3244 108.6043 108.5848 110.2067 123.2078 113.5707 123.2215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 9 9 12 12 7 7 7 12 12 12 1 1 8 8 11 11 1 1 1 7 7 7 11 11 11 5 5 13 13 14 14 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 8 11 4 9 2 6 2 6 10 13 14 10 13 14 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 3 4 3 4 3 4 62.5519 -175.5687 -56.4981 0.0121 179.9434 0.0075 -179.1343 -178.2305 2.6277 -90.0021 150.4373 30.9878 88.2639 -31.2967 -150.7461 91.9237 -88.9136 -28.6826 150.4801 -149.9335 29.2293 -178.6055 -59.4484 62.1433 -59.0906 60.0665 -178.3418 62.6623 -178.1806 -56.5889 0.5586 -179.5101 119.302 -60.7667 -120.8508 59.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3186 LenP2D= 10947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00242 0.00404 0.00626 0.00710 0.01062 0.01901 0.02348 0.03407 0.03903 0.04332 0.05085 0.05574 0.05651 0.05796 0.06601 0.07886 0.10508 0.13654 0.15364 0.15811 0.15990 0.16016 0.16281 0.16395 0.17130 0.19131 0.19951 0.21956 0.22882 0.24354 0.25230 0.25904 0.26534 0.27543 0.29863 0.31691 0.33240 0.34149 0.34162 0.34231 0.34315 0.34450 0.34997 0.41430 0.45103 0.46979 0.50243 0.51331 0.85746 0.92013 RFO step: Lambda=-3.96329650D-08. 1 2 0.00131947 0.00000087 0.00000061 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.63853 2.62443 2.38990 2.65345 1.88179 2.35595 2.63439 2.75161 1.92958 2.89869 2.89706 2.08789 2.08759 2.08230 2.08533 2.88549 2.09145 2.09212 1.68221 1.90346 2.11524 2.08158 2.06726 1.89706 1.87206 1.85795 1.96049 1.93291 1.93892 2.13269 2.16112 1.98928 1.92006 1.91921 1.93591 1.88423 1.89409 1.90942 2.00736 1.96055 1.86618 1.86852 1.89188 1.86347 2.13935 1.96456 2.17911 0.85442 2.97806 -1.22832 -0.03236 3.12818 -0.15886 2.96857 -3.08841 0.03902 -1.99778 2.14226 0.10356 0.93345 -1.20969 3.03479 1.58200 -1.54516 -0.48671 2.66931 -2.66595 0.49007 3.04790 -1.16224 0.95215 -1.15189 0.92115 3.03553 1.02404 3.09708 -1.07172 0.02434 -3.09779 2.21602 -0.90612 -2.06282 1.09823 0.00006 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00003 0.00005 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00028 -0.00011 0.00000 0.00004 -0.00004 -0.00005 -0.00002 0.00003 0.00001 -0.00007 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00005 0.00002 0.00011 -0.00006 -0.00004 -0.00003 0.00007 -0.00006 0.00012 -0.00002 0.00004 -0.00005 -0.00003 0.00004 -0.00015 0.00002 0.00000 0.00008 0.00002 0.00003 -0.00010 0.00007 -0.00018 -0.00017 -0.00027 0.00012 0.00015 0.00036 0.00037 0.00002 0.00003 -0.00061 -0.00052 -0.00047 -0.00027 -0.00017 -0.00013 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00049 -0.00040 -0.00037 -0.00050 -0.00042 -0.00039 -0.00039 -0.00031 -0.00028 -0.00010 -0.00006 -0.00026 -0.00023 -0.00021 -0.00017 0.00018 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00010 0.00008 -0.00002 0.00004 0.00003 0.00000 0.00004 -0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00007 -0.00003 0.00017 0.00001 0.00000 -0.00001 -0.00018 0.00006 0.00004 0.00008 0.00002 0.00000 -0.00002 0.00009 -0.00006 0.00008 -0.00001 -0.00008 -0.00002 -0.00006 0.00002 0.00006 -0.00001 0.00006 -0.00007 0.00006 0.00000 -0.00006 0.00189 0.00195 0.00194 -0.00010 0.00007 0.00048 0.00062 -0.00035 -0.00021 -0.00104 -0.00099 -0.00096 -0.00020 -0.00015 -0.00012 0.00025 0.00011 0.00023 0.00009 0.00005 -0.00009 -0.00019 -0.00019 -0.00020 -0.00017 -0.00016 -0.00018 -0.00001 0.00000 -0.00002 -0.00120 -0.00104 -0.00123 -0.00106 -0.00128 -0.00111 0.00045 -0.00009 0.00002 0.00002 -0.00004 -0.00006 -0.00012 0.00011 -0.00001 -0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00014 0.00005 -0.00003 -0.00001 0.00008 0.00001 0.00020 0.00001 -0.00003 -0.00001 -0.00024 0.00008 0.00015 0.00002 -0.00002 -0.00004 0.00006 0.00003 0.00006 0.00006 0.00002 -0.00013 -0.00005 -0.00002 -0.00012 0.00008 -0.00002 0.00014 -0.00005 0.00009 -0.00010 0.00001 0.00170 0.00177 0.00167 0.00002 0.00022 0.00084 0.00099 -0.00033 -0.00018 -0.00165 -0.00151 -0.00143 -0.00046 -0.00032 -0.00024 0.00025 0.00009 0.00023 0.00008 0.00003 -0.00012 -0.00068 -0.00059 -0.00058 -0.00067 -0.00058 -0.00057 -0.00040 -0.00031 -0.00030 -0.00130 -0.00110 -0.00149 -0.00129 -0.00149 -0.00129 3.63898 2.62434 2.38992 2.65347 1.88175 2.35590 2.63427 2.75172 1.92957 2.89866 2.89701 2.08787 2.08763 2.08228 2.08536 2.88535 2.09150 2.09210 1.68220 1.90354 2.11525 2.08178 2.06727 1.89704 1.87204 1.85772 1.96056 1.93307 1.93894 2.13267 2.16108 1.98934 1.92009 1.91927 1.93597 1.88425 1.89397 1.90936 2.00733 1.96043 1.86626 1.86850 1.89202 1.86342 2.13943 1.96446 2.17912 0.85612 2.97983 -1.22666 -0.03234 3.12839 -0.15802 2.96956 -3.08874 0.03884 -1.99943 2.14075 0.10213 0.93299 -1.21001 3.03455 1.58225 -1.54507 -0.48648 2.66939 -2.66592 0.48995 3.04723 -1.16283 0.95157 -1.15256 0.92057 3.03496 1.02364 3.09677 -1.07202 0.02304 -3.09889 2.21453 -0.90741 -2.06430 1.09695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.004421 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.847514e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 9 9 6 18 7 10 19 10 7 9 12 7 8 11 15 16 17 10 13 14 1.9254 1.3888 1.2647 1.4041 0.9958 1.2467 1.3941 1.4561 1.0211 1.5339 1.5331 1.1049 1.1047 1.1019 1.1035 1.5269 1.1067 1.1071 -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 = 0.0001|-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 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 6 10 7 7 9 1 1 1 7 7 8 2 2 5 6 6 6 15 15 16 5 5 5 10 10 13 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 18 19 9 12 12 7 8 11 8 11 11 5 6 6 15 16 17 16 17 17 10 13 14 13 14 14 4 9 9 96.3837 109.0605 121.1943 119.2655 118.4454 108.6937 107.2609 106.4529 112.3277 110.7478 111.0919 122.1943 123.8232 113.9772 110.0111 109.9628 110.9194 107.9582 108.5236 109.4015 115.0131 112.3315 106.9242 107.0582 108.397 106.7688 122.5755 112.5608 124.854 -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 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 18 18 18 19 19 9 9 12 12 7 7 7 12 12 12 1 1 8 8 11 11 1 1 1 7 7 7 11 11 11 5 5 13 13 14 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 6 6 6 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 7 8 11 4 9 2 6 2 6 10 13 14 10 13 14 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 3 4 3 4 3 48.9547 170.6303 -70.3777 -1.8542 179.2314 -9.102 170.0863 -176.9527 2.2357 -114.4645 122.7422 5.9334 53.483 -69.3103 173.8809 90.6422 -88.5311 -27.8867 152.9401 -152.748 28.0788 174.632 -66.5914 54.5539 -65.9987 52.778 173.9233 58.6731 177.4497 -61.405 1.3948 -177.4905 126.9687 -51.9166 -118.1907 -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 0 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.425380 0.000000 4.036338 3.572531 0.000000 6.097148 4.503226 2.268761 0.000000 3.374637 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74102 1.22740 0.97672 1.00949 1.07229 0.88355 1.80040 1.79130 1.80611 0.21036 0.21266 0.20993 0.73167 0.60282 0.79840 0.66704 0.38857 0.81216 1.13246 0.85923 0.97333 0.83856 1.30014 1.04325 1.05932 0.43622 0.33310 0.23744 1.13228 0.85945 0.95273 0.86071 1.21985 1.04016 1.21902 0.42086 0.23514 0.44983 1.13249 0.85919 0.97561 0.84064 1.06700 1.26388 1.06454 0.21755 0.43515 0.36542 1.15912 0.83119 0.82330 0.68799 0.96868 1.13996 1.01910 0.11452 0.39657 0.21054 1.17428 0.81406 0.71107 0.77196 0.89753 0.81471 0.93308 0.16043 0.10120 0.28144 1.17451 0.81411 0.78986 0.19299 0.88889 0.77156 0.83922 0.03341 0.12971 0.03147 1.17420 0.81435 0.72560 0.67173 0.87485 0.91180 0.93970 0.14769 0.17818 0.21208 1.17421 0.81424 0.73830 0.62822 0.79662 0.93104 0.96491 0.04549 0.16779 0.20113 1.17460 0.81403 0.81583 0.17860 0.87703 0.82313 0.76385 0.08630 0.09861 0.15859 0.51771 0.20435 0.49945 0.19058 0.51244 0.23182 0.50421 0.20058 0.51127 0.26016 0.50729 0.23059 0.51206 0.25524 0.51630 0.38990 0.47523 0.13521 -0.1775 1.1556 -4.3989 4.5517 -75.9317 -64.2748 -64.7073 7.9929 1.1579 3.0773 -7.6271 4.0298 3.5973 7.9929 1.1579 3.0773 7.2489 -31.5759 -6.6711 45.8425 -14.1749 -2.8160 29.2427 -8.9345 1.4157 5.9064 -2241.5415 -498.7390 -185.5691 184.1628 -26.6172 125.1249 7.7173 0.7533 1.5920 -418.7761 -356.6949 -125.9638 18.9362 15.9670 30.1332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.553063 0.000000 4.229433 4.272969 0.000000 6.181926 4.889746 2.326153 0.000000 3.494975 2.328406 2.681614 3.692788 0.000000 1.925426 2.472239 4.389131 5.934533 2.456475 0.000000 2.820177 1.264680 3.622676 4.697077 1.394058 1.533921 0.000000 2.794506 2.904333 5.846821 7.222086 3.748118 1.533058 2.547536 0.000000 4.666846 2.833409 2.438922 2.462043 1.456089 3.825794 2.483204 5.007144 0.000000 5.011487 3.941663 1.404148 1.246717 2.516327 4.719435 3.560485 6.054754 1.526934 0.000000 2.476493 3.318825 4.496759 6.133701 2.564544 1.104862 2.185038 2.188625 4.019714 4.897279 0.000000 3.438011 3.229935 2.610877 4.018264 1.021092 2.568256 2.092311 4.001177 2.139909 2.817874 2.281116 0.000000 5.588147 3.590499 3.188204 2.721264 2.137693 4.526928 3.247105 5.637465 1.106748 2.132575 4.537649 2.605443 0.000000 4.882534 2.320096 3.147147 2.806038 2.069885 4.019844 2.506668 4.962516 1.107104 2.150403 4.461876 2.991314 1.776961 0.000000 3.797517 3.113507 6.339748 7.491363 3.930487 2.174794 2.848123 1.104704 5.122223 6.359578 2.521408 4.221784 5.561852 5.058869 0.000000 3.015571 2.636237 6.047865 7.271955 4.106967 2.172084 2.741929 1.101907 5.175404 6.178772 3.096785 4.560256 5.901552 4.909302 1.784713 0.000000 2.913247 3.964035 6.506747 8.088380 4.599555 2.185426 3.504809 1.103508 5.939471 6.887181 2.551882 4.670547 6.576965 5.981273 1.792392 1.799939 0.000000 1.388789 3.704611 2.953938 5.077662 2.942840 2.496122 2.827521 3.802683 3.916455 3.933470 2.787611 2.739396 4.852918 4.329961 4.647943 4.067157 4.108915 0.000000 4.895142 5.161840 0.995800 2.403294 3.676405 5.294503 4.579882 6.748806 3.299747 1.968881 5.401501 3.561669 3.961563 3.931329 7.294462 6.909388 7.362081 3.557710 0.000000 2.0156317 0.5815202 0.4887345 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= 123 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3169 LenP2D= 10816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.41D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -873.478910030098 -873.292296777514 0.186613252584 -873.653957626983 -0.361660849469 -873.675592616654 -0.021634989671 -873.752227158066 -0.076634541412 -873.760508674186 -0.008281516120 -873.761391547919 -0.000882873733 -873.761543125167 -0.000151577248 -873.761546731053 -0.000003605886 -873.761612263814 -0.000065532761 -873.761612262600 0.000000001213 -873.761612356942 -0.000000094342 -873.761612429248 -0.000000072306 -873.761612454415 -0.000000025167 -873.761612454826 -0.000000000412 -873.761612454859 -0.000000000033 -873.761612454876 -0.000000000017 -873.761612454877 -0.000000000001 -873.761612455 18 8.712530492459e+02 -3.320347042232e+03 9.456688709853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.98148541e-02 4.54663516e-01 -1.73067432e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022512520 0.026895176 0.019188939 0.012684572 -0.022796737 0.039165436 -0.023370597 0.020665797 -0.002454133 0.039957053 -0.007432430 0.008767461 -0.007062315 -0.007656357 -0.002275755 -0.001234898 -0.019053618 -0.006939522 -0.008059271 0.013494874 -0.036395656 -0.005259688 -0.001654109 0.002075549 -0.011697986 0.007094922 -0.004491967 -0.006542947 -0.012099738 -0.003924841 -0.000684691 -0.000227602 -0.006904317 -0.002065267 0.002027426 -0.002358593 0.008411187 -0.006017305 -0.002594160 0.002060568 -0.005353871 0.002983728 0.001315609 -0.005332827 -0.001602087 0.002731861 0.001291378 0.004062049 -0.004022697 0.003780261 -0.002401394 0.017225736 0.006958216 -0.010123017 0.008126290 0.005416543 0.006222280 0.039957053 0.013218536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.775137834765 -873.775206996833 -0.000069162068 -873.775206064276 0.000000932557 -873.775207536824 -0.000001472548 -873.775209240566 -0.000001703742 -873.775209151888 0.000000088678 -873.775209318929 -0.000000167041 -873.775209405242 -0.000000086312 -873.775209433573 -0.000000028331 -873.775209433934 -0.000000000362 -873.775209434002 -0.000000000068 -873.775209434023 -0.000000000021 -873.775209434 12 8.705563511929e+02 -3.287781340161e+03 9.297308139816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 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 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 -88.087357 -18.836092 -18.788845 -18.748874 -14.048143 -10.061304 -10.017608 -9.970720 -9.958831 -9.898045 -7.689051 -5.712432 -5.708066 -5.697189 -1.040126 -0.963802 -0.960579 -0.867016 -0.751320 -0.700650 -0.650871 -0.599956 -0.578707 -0.543667 -0.494398 -0.458929 -0.447651 -0.431703 -0.426863 -0.413959 -0.383507 -0.371440 -0.361634 -0.360024 -0.339379 -0.331994 -0.328047 -0.298245 -0.292796 -0.265514 -0.232805 -0.225398 -0.205541 -0.072078 -0.060366 -0.004402 0.019191 0.029713 0.048968 0.088337 0.100318 0.102111 0.124813 0.127145 0.153124 0.157531 0.168764 0.174654 0.176930 0.198782 0.218464 0.239922 0.245713 0.261884 0.275550 0.285559 0.306223 0.324738 0.329141 0.336260 0.364770 0.376053 0.406791 0.421829 0.443007 0.450713 0.469824 0.487698 0.494951 0.540565 0.546812 0.570949 0.578898 0.597008 0.598755 0.632776 0.673521 0.673987 0.729845 0.744366 0.792720 0.806928 0.810893 0.820027 0.845271 0.885390 0.905183 0.920730 0.966078 0.979423 1.014798 1.068728 1.083474 1.101754 1.110700 1.128820 1.237395 1.265613 1.401619 1.557232 1.630856 1.684674 5.110621 5.141779 5.179061 7.333264 22.339929 22.403557 22.551173 22.558664 22.629010 31.460039 41.418259 41.497283 41.544156 191.557211 121.096220 29.116514 29.117068 29.117528 22.045770 15.958068 15.958095 15.956701 15.958205 15.956885 18.391539 17.451927 17.458400 17.473962 2.510836 2.462946 2.839617 2.125171 1.604921 1.719076 1.943569 1.840955 1.683673 1.552241 1.592282 1.386685 1.408384 2.186886 1.455995 1.404300 1.688027 1.631279 2.222504 1.831430 1.377710 1.455986 1.413133 2.394227 1.787277 2.329500 2.134010 2.247078 1.991597 2.288189 2.166445 1.563360 1.864483 1.777521 1.386397 1.445974 1.889814 1.457418 1.855106 1.211209 1.955028 1.377461 1.298046 1.246808 1.159651 1.505848 1.246102 1.230749 1.863614 1.496522 1.649507 1.751716 1.518418 2.159686 1.436277 1.764626 2.057811 2.738189 1.658022 2.069398 2.293434 2.242351 3.015626 2.819768 3.410375 2.341459 2.427996 2.579574 2.648462 2.385826 2.379644 2.347458 2.454625 2.337255 2.697950 2.701982 2.667128 2.689883 2.680733 2.921073 2.927353 2.981297 3.064880 2.827118 2.759223 2.889440 2.932755 2.559128 2.707958 2.654267 2.954276 2.671394 2.722404 2.815943 3.620497 4.797816 5.138551 5.193138 13.842191 13.888340 13.875994 29.668276 57.405732 57.407762 57.401339 57.387774 57.377888 80.074012 105.854879 105.844281 105.844568 495.090847 8.705563511929D+02 PT821.300S 2017-04-14T03:39:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N C C C C C H H H H H H H H H 0.058119 -0.213044 -0.390025 -0.221489 -0.350969 -0.659746 0.334267 -0.650196 -0.461946 0.209427 0.277939 0.309966 0.255739 0.295206 0.228569 0.262124 0.232695 0.093807 0.389557 0.00000 -10.06130 -10.01761 -9.97072 -9.95883 -9.89804 -7.68905 -5.71243 -5.70807 -5.69719 -1.04013 -0.96380 -0.96058 -0.86702 -0.75132 -0.70065 -0.65087 -0.59996 -0.57871 -0.54367 -0.49440 -0.45893 -0.44765 -0.43170 -0.42686 -0.41396 -0.38351 -0.37144 -0.36163 -0.36002 -0.33938 -0.33199 -0.32805 -0.29825 -0.29280 -0.26551 -0.23281 -0.22540 -0.20554 -0.07208 -0.06037 -0.00440 0.01919 0.02971 0.04897 0.08834 0.10032 0.10211 0.12481 0.12714 0.15312 0.15753 0.16876 0.17465 0.17693 0.19878 0.21846 0.23992 0.24571 0.26188 0.27555 0.28556 0.30622 0.32474 0.32914 0.33626 0.36477 0.37605 0.40679 0.42183 0.44301 0.45071 0.46982 0.48770 0.49495 0.54057 0.54681 0.57095 0.57890 0.59701 0.59876 0.63278 0.67352 0.67399 0.72985 0.74437 0.79272 0.80693 0.81089 0.82003 0.84527 0.88539 0.90518 0.92073 0.96608 0.97942 1.01480 1.06873 1.08347 1.10175 1.11070 1.12882 1.23740 1.26561 1.40162 1.55723 1.63086 1.68467 5.11062 5.14178 5.17906 7.33326 22.33993 22.40356 22.55117 22.55866 22.62901 31.46004 41.41826 41.49728 41.54416 191.55721 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 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 -88.08736 -18.83609 -18.78885 -18.74887 -14.04814 -10.06130 -10.01761 -9.97072 -9.95883 -9.89804 -7.68905 -5.71243 -5.70807 -5.69719 -1.04013 -0.96380 -0.96058 -0.86702 -0.75132 -0.70065 -0.65087 -0.59996 -0.57871 -0.54367 -0.49440 -0.45893 -0.44765 -0.43170 -0.42686 -0.41396 -0.38351 -0.37144 -0.36163 -0.36002 -0.33938 -0.33199 -0.32805 -0.29825 -0.29280 -0.26551 -0.23281 -0.22540 -0.20554 -0.07208 -0.06037 -0.00440 0.01919 0.02971 0.04897 0.08834 0.10032 0.10211 0.12481 0.12714 0.15312 0.15753 0.16876 0.17465 0.17693 0.19878 0.21846 0.23992 0.24571 0.26188 0.27555 0.28556 0.30622 0.32474 0.32914 0.33626 0.36477 0.37605 0.40679 0.42183 0.44301 0.45071 0.46982 0.48770 0.49495 0.54057 0.54681 0.57095 0.57890 0.59701 0.59876 0.63278 0.67352 0.67399 0.72985 0.74437 0.79272 0.80693 0.81089 0.82003 0.84527 0.88539 0.90518 0.92073 0.96608 0.97942 1.01480 1.06873 1.08347 1.10175 1.11070 1.12882 1.23740 1.26561 1.40162 1.55723 1.63086 1.68467 5.11062 5.14178 5.17906 7.33326 22.33993 22.40356 22.55117 22.55866 22.62901 31.46004 41.41826 41.49728 41.54416 191.55721 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00020 0.00180 -0.00008 0.00002 0.00066 0.00015 0.00058 0.01423 0.00840 0.02428 0.00739 -0.00580 0.00518 0.00288 0.00105 -0.00186 -0.00045 -0.00008 -0.00031 -0.00522 0.00311 0.00404 0.00107 0.00109 -0.00780 -0.00571 0.00115 0.00873 0.00007 0.00014 0.00116 0.00011 -0.00029 -0.00474 -0.00590 -0.00454 -0.01086 0.00094 0.00078 0.00000 0.00274 0.00074 0.00345 0.00039 -0.00024 -0.00099 -0.00085 -0.00168 -0.00008 -0.00047 0.00244 0.00187 -0.00253 0.00155 -0.00402 -0.00052 -0.00047 0.00088 0.00183 0.00219 0.00258 0.00023 0.00734 -0.00236 0.00551 0.00535 -0.01460 -0.00370 -0.00122 0.01014 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-0.02529 0.42403 -0.18756 -0.16582 0.06778 0.02447 -0.05707 -0.11313 0.24038 0.02931 -0.05684 -0.04472 0.06252 -0.01408 0.10175 -0.15399 -0.31474 -0.57198 0.37145 -0.21088 0.49709 -0.04226 -1.39056 -0.90462 0.77283 -0.45496 -0.45490 -0.36945 0.03862 -0.36474 0.06682 0.34680 -0.43115 0.16949 0.17353 -0.46761 0.02215 0.05750 -0.31314 -0.22119 -0.09973 -0.00242 0.01142 0.00437 -0.03163 0.00997 -0.01252 -0.00682 -0.06532 -0.00035 -0.01902 -0.01021 0.00652 -0.00222 -0.00591 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74105 1.22735 0.97749 1.00921 1.07635 0.89324 1.79498 1.79308 1.80741 0.21116 0.21274 0.21029 0.66096 0.61951 0.80675 0.56804 0.52361 0.87498 1.13253 0.85918 0.97525 0.85602 1.29223 1.03866 1.04436 0.45561 0.31480 0.28043 1.13237 0.85939 0.95464 0.88352 1.19210 0.99583 1.25491 0.42563 0.21799 0.51271 1.13256 0.85913 0.97978 0.85272 1.05500 1.29476 1.02123 0.21937 0.44786 0.35841 1.15916 0.83118 0.82435 0.70631 0.94994 1.11475 1.04897 0.10119 0.36000 0.26821 1.17441 0.81407 0.71257 0.77716 0.88807 0.78972 0.90599 0.13619 0.13813 0.24301 1.17458 0.81413 0.79099 0.22559 0.87617 0.78768 0.80429 0.02560 0.10775 0.05851 1.17423 0.81437 0.72526 0.68055 0.86250 0.90660 0.94449 0.13510 0.16850 0.22479 1.17422 0.81428 0.73281 0.65267 0.79371 0.90809 0.97537 0.03360 0.13157 0.21642 1.17472 0.81400 0.81658 0.22514 0.87368 0.82120 0.71873 0.08463 0.08824 0.17276 0.51276 0.21716 0.49387 0.18882 0.50561 0.22701 0.49384 0.20633 0.50781 0.26680 0.50415 0.22940 0.50850 0.26274 0.49219 0.39789 0.47001 0.14043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N C C C C C H H H H H H H H H -0.008210 -0.249072 -0.429097 -0.220824 -0.364053 -0.579329 0.334705 -0.636390 -0.432738 0.210315 0.270084 0.317313 0.267378 0.299833 0.225386 0.266450 0.228758 0.109922 0.389568 0.00000 1.24548928e-01 6.70059236e-01 -1.55113413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3166 1.7031 -3.9426 4.3064 -74.8589 -65.6875 -67.0279 7.0581 1.8049 2.6960 -5.6674 3.5039 2.1635 7.0581 1.8049 2.6960 8.7521 -19.4445 -5.6548 53.3047 -11.5536 -10.8641 28.5920 -10.3891 -2.1148 0.7777 -2350.7562 -553.9176 -176.7265 134.3149 27.9493 93.2707 5.1505 52.1562 -14.1968 -431.1924 -385.1391 -135.5781 0.8073 21.6535 11.7196 0 -873.7752094 9.073E-9 2.894E-5 -4.2135859,2.6050749,1.6085111,5.2474978,1.3419014,2.0044188 C01 [X(C5H9N1O3S1)] 0.1245489 0.6700592 -1.5511341 @ 0.000016841 0.000062634 0.000018478 -0.000003429 0.000024278 -0.000030327 0.000012278 -0.000008663 -0.000006850 -0.000044222 -0.000013615 0.000000389 -0.000089633 0.000053595 0.000014486 -0.000043474 -0.000063093 -0.000033829 0.000062428 -0.000048574 0.000033248 0.000058495 0.000027010 0.000012126 0.000041279 -0.000017415 0.000050606 0.000046019 0.000011124 0.000002612 0.000002629 0.000004069 -0.000000734 0.000012752 -0.000012737 -0.000004948 -0.000002542 -0.000005306 -0.000017826 0.000009066 -0.000002243 -0.000007096 -0.000017648 -0.000008648 -0.000008962 -0.000010718 0.000004507 -0.000004298 -0.000020546 -0.000000456 0.000002214 -0.000012563 0.000002490 -0.000005905 -0.000017010 -0.000008958 -0.000013386 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000005483 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12339999999995 0 1 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5128.inp" -scrdir="/scratch/" chk=000005483-Freq.chk nprocshared=8 mem=21GB #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 000005483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000074 0.000032 0.066177 0.020250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.415336e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.7189603845 126 288 126 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.553063 0.000000 4.229433 4.272971 0.000000 6.181926 4.889746 2.326153 0.000000 3.494975 2.328407 2.681614 3.692788 0.000000 1.925425 2.472239 4.389131 5.934532 2.456475 0.000000 2.820176 1.264680 3.622676 4.697077 1.394058 1.533921 0.000000 2.794506 2.904333 5.846821 7.222086 3.748118 1.533058 2.547536 0.000000 4.666846 2.833410 2.438922 2.462043 1.456089 3.825794 2.483204 5.007144 0.000000 5.011486 3.941663 1.404148 1.246717 2.516327 4.719435 3.560485 6.054754 1.526934 0.000000 2.476493 3.318825 4.496759 6.133701 2.564544 1.104862 2.185038 2.188625 4.019714 4.897279 0.000000 3.438011 3.229935 2.610877 4.018264 1.021091 2.568256 2.092310 4.001177 2.139909 2.817874 2.281116 0.000000 5.588147 3.590499 3.188204 2.721264 2.137693 4.526927 3.247105 5.637465 1.106748 2.132575 4.537648 2.605443 0.000000 4.882534 2.320097 3.147148 2.806038 2.069885 4.019844 2.506668 4.962516 1.107104 2.150403 4.461876 2.991313 1.776960 0.000000 3.797517 3.113506 6.339748 7.491362 3.930487 2.174794 2.848123 1.104704 5.122223 6.359578 2.521409 4.221784 5.561851 5.058869 0.000000 3.015570 2.636237 6.047865 7.271955 4.106968 2.172084 2.741929 1.101907 5.175404 6.178772 3.096786 4.560255 5.901551 4.909302 1.784713 0.000000 2.913247 3.964035 6.506748 8.088380 4.599555 2.185426 3.504809 1.103508 5.939472 6.887181 2.551883 4.670547 6.576965 5.981274 1.792392 1.799939 0.000000 1.388789 3.704612 2.953938 5.077662 2.942841 2.496122 2.827521 3.802683 3.916456 3.933470 2.787611 2.739396 4.852918 4.329961 4.647943 4.067157 4.108915 0.000000 4.895142 5.161842 0.995800 2.403294 3.676406 5.294503 4.579882 6.748806 3.299747 1.968881 5.401501 3.561669 3.961563 3.931329 7.294462 6.909388 7.362081 3.557711 0.000000 C5H9NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:8,9,6,10,7,5,3,4,2,1/CRV:4.3,5.3,8.1,9.1/rA:19SO1OO1NCC3CCC3HHHHHHHHH/rB:;;;;s1;s2s5s6;s6;s5;s3s4s9;s6;s5;s9;s9;s8;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.0156318 0.5815202 0.4887345 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= 3403 NPrTT= 16889 LenC2= 3169 LenP2D= 10816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.41D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -873.493365004626 -873.235082912887 0.258282091738 -873.650748176112 -0.415665263224 -873.665293415290 -0.014545239178 -873.768546481698 -0.103253066408 -873.774575865982 -0.006029384284 -873.775025254114 -0.000449388132 -873.775210669570 -0.000185415456 -873.775215561679 -0.000004892109 -873.775218640856 -0.000003079177 -873.775218521673 0.000000119183 -873.775218735865 -0.000000214192 -873.775218817193 -0.000000081327 -873.775218853377 -0.000000036185 -873.775218854116 -0.000000000739 -873.775218854206 -0.000000000090 -873.775218854216 -0.000000000010 -873.775218854203 0.000000000013 -873.775218854 18 8.705563059905e+02 -3.287781277374e+03 9.297307921451e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 2818572288 MDV= 2786492100 LenX= 2786492100 LenY= 2786475783 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33048827. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.95D-15 1.67D-09 XBig12= 1.31D+02 5.63D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.95D-15 1.67D-09 XBig12= 7.56D+01 3.63D+00. 57 vectors produced by pass 2 Test12= 5.95D-15 1.67D-09 XBig12= 2.56D-01 6.99D-02. 57 vectors produced by pass 3 Test12= 5.95D-15 1.67D-09 XBig12= 1.73D-04 1.54D-03. 37 vectors produced by pass 4 Test12= 5.95D-15 1.67D-09 XBig12= 1.54D-08 1.40D-05. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-09 XBig12= 2.31D-12 3.35D-07. 1 vectors produced by pass 6 Test12= 5.95D-15 1.67D-09 XBig12= 6.51D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.513 -0.022 88.921 -2.095 -0.459 62.338 171.189 4.755 159.970 -8.070 10.372 121.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.500S 2017-04-14T03:40:26.000+02:00 -88.08737 -18.83610 -18.78885 -18.74886 -14.04814 -10.06131 -10.01760 -9.97072 -9.95883 -9.89804 -7.68906 -5.71244 -5.70807 -5.69720 -1.04013 -0.96380 -0.96058 -0.86701 -0.75132 -0.70065 -0.65087 -0.59996 -0.57871 -0.54366 -0.49440 -0.45893 -0.44765 -0.43171 -0.42687 -0.41396 -0.38350 -0.37144 -0.36164 -0.36002 -0.33938 -0.33199 -0.32804 -0.29825 -0.29280 -0.26551 -0.23280 -0.22540 -0.20555 -0.07208 -0.06036 -0.00440 0.01919 0.02971 0.04897 0.08834 0.10032 0.10211 0.12483 0.12715 0.15313 0.15756 0.16877 0.17466 0.17694 0.19879 0.21851 0.23993 0.24571 0.26188 0.27555 0.28556 0.30624 0.32474 0.32914 0.33626 0.36478 0.37605 0.40682 0.42181 0.44300 0.45071 0.46983 0.48770 0.49496 0.54057 0.54681 0.57095 0.57890 0.59701 0.59875 0.63278 0.67353 0.67399 0.72985 0.74437 0.79273 0.80693 0.81090 0.82002 0.84527 0.88539 0.90519 0.92073 0.96608 0.97942 1.01479 1.06872 1.08348 1.10175 1.11072 1.12882 1.23742 1.26562 1.40162 1.55723 1.63085 1.68469 5.11060 5.14177 5.17905 7.33325 22.33993 22.40357 22.55118 22.55866 22.62901 31.46005 41.41825 41.49728 41.54417 191.55720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N C C C C C H H H H H H H H H -0.008227 -0.249161 -0.429078 -0.220814 -0.364143 -0.579368 0.334930 -0.636373 -0.432738 0.210281 0.270079 0.317310 0.267389 0.299822 0.225382 0.266453 0.228754 0.109932 0.389571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C C C C 0.101705 -0.249161 -0.039507 -0.220814 -0.046833 -0.309289 0.334930 0.084216 0.134473 0.210281 0.00000 -1.91620048e-01 6.20794321e-01 1.56478867e+00 1.08513485e+02 -2.20581961e-02 8.89206437e+01 -2.09495735e+00 -4.58593874e-01 6.23378204e+01 -9.9399 -0.0036 -0.0029 0.0013 1.1490 5.3543 15.6197 36.0083 54.8299 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 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 14.2887 35.9986 54.8069 70.7365 176.5782 190.1481 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