Gaussian 09 GINC-KIMIK2026 CBGUSER 000133125 EM64L-G09RevD.01 9-Jul-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 272.2179999999999 0 1 AuxInfo=1/0/N:12,13,14,17,16,15,11,8,10,9,3,6,7,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.1,13.1,14.1,15.1/rA:25SSO1O1O1OO1NN2N2NCCC3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s9;s1;;s12;s3s8s12;s1s2s9;s2s8s10;s6s7s13;s12;s12;s13;s13;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14514.inp" -scrdir="/scratch/" chk=000133125.chk nprocshared=4 mem=7GB #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 000133125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 6 6 7 8 8 8 9 9 10 11 11 12 12 12 12 13 13 13 4 5 11 15 15 16 14 17 25 17 14 16 22 10 15 16 23 24 13 14 18 19 17 20 21 1.4647 1.4634 1.725 1.7354 1.7154 1.7025 1.2275 1.3594 0.981 1.2229 1.3881 1.3967 1.0168 1.384 1.3159 1.298 1.0282 1.0281 1.5272 1.5208 1.0964 1.0965 1.5138 1.0964 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 11 15 17 14 14 16 10 9 1 1 23 13 13 13 14 14 18 12 12 12 17 17 20 3 3 8 1 1 2 2 2 8 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 11 15 11 15 15 16 25 16 22 22 15 16 23 24 24 14 18 19 18 19 19 17 20 21 20 21 21 8 12 12 2 9 9 8 10 10 7 13 13 119.746 107.0791 106.7695 107.7168 105.8986 109.3588 86.047 111.8496 126.0843 118.9919 114.9237 111.7466 110.7818 116.3693 116.3677 112.4797 111.2086 110.2102 110.2222 108.7856 108.5988 107.7261 113.3867 109.874 109.6387 107.7996 107.5409 108.4591 128.2623 120.1824 111.5488 118.863 126.3539 114.7831 115.8314 116.6416 127.5271 122.937 111.2851 125.7778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 4 4 5 5 15 15 4 4 5 5 11 11 16 16 15 15 25 25 16 16 22 22 14 14 22 22 15 10 10 9 9 14 14 14 18 18 18 19 19 19 13 13 18 18 19 19 12 12 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 8 8 8 8 8 8 8 8 9 9 9 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 17 17 14 14 14 14 16 16 16 16 10 15 15 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 23 24 23 24 23 24 2 9 2 9 2 9 1 9 8 10 7 13 3 12 3 12 2 10 2 10 16 1 2 2 8 17 20 21 17 20 21 17 20 21 3 8 3 8 3 8 6 7 6 7 6 7 176.6308 -47.1451 46.6118 -177.1641 -68.0368 68.1874 25.5612 -154.4664 154.2165 -25.8111 -89.9694 90.003 179.9762 0.0007 179.9328 -0.01 -0.04 -179.9356 -0.002 179.06 -179.873 -0.8111 -179.9331 0.0024 -0.0575 179.878 -0.0149 -179.9656 0.0078 0.0161 -179.9189 -177.5303 61.7747 -57.3339 61.7434 -58.9516 -178.0602 -57.031 -177.726 63.1654 -0.8553 179.9968 120.7058 -58.4422 -122.3075 58.5445 176.1579 -3.7341 -61.982 118.126 54.7773 -125.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40282 LenC2= 6264 LenP2D= 19624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00088 0.00133 0.00168 0.00418 0.00540 0.01333 0.01610 0.01734 0.01830 0.02212 0.02231 0.03500 0.03735 0.03818 0.04115 0.04491 0.05019 0.05304 0.05440 0.09143 0.09310 0.09414 0.10911 0.11736 0.12181 0.12760 0.13096 0.15449 0.15894 0.16003 0.16197 0.17135 0.18907 0.20658 0.21715 0.22150 0.23321 0.23973 0.24435 0.24995 0.25232 0.25401 0.25890 0.27779 0.28725 0.29543 0.29839 0.31195 0.31387 0.33995 0.34062 0.34099 0.34303 0.35445 0.43077 0.44871 0.45476 0.46589 0.48904 0.50077 0.51477 0.52687 0.59279 0.66287 0.71933 0.89567 0.93231 0.93930 RFO step: Lambda=-1.92031593D-08. 1 2 0.00119766 0.00000095 0.00000077 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.06874 3.05748 3.43717 3.58849 3.42013 3.52870 2.36080 2.64102 1.88195 2.36587 2.70252 2.62558 1.93301 2.65729 2.48276 2.52925 1.94913 1.95001 2.90515 2.89364 2.09116 2.09585 2.86282 2.08507 2.09344 2.14523 1.84986 1.84434 1.94456 1.90135 1.73184 1.43995 1.91179 2.19765 2.03544 2.04888 1.97106 1.95895 1.93270 1.90866 2.00799 1.94517 1.93285 1.89836 1.92798 1.90144 1.85535 1.94880 1.95831 1.90938 1.90845 1.89284 1.84200 2.14649 2.17582 1.96031 2.10037 2.13184 2.05084 2.09325 2.00364 2.18623 2.13462 1.93861 2.20979 2.74700 0.51652 0.37309 -1.85739 -1.62777 2.42494 0.06418 -3.05876 2.40050 -0.72243 -1.84867 1.31158 -3.10241 0.02138 -3.13931 -0.00953 0.02292 -3.10020 -0.04481 3.13119 3.04228 -0.06490 2.55444 -0.57402 -0.53228 2.62244 0.01913 3.09525 -0.02819 -0.00270 3.12635 -2.75860 1.37494 -0.66318 1.37081 -0.77883 -2.81695 -0.66199 -2.81164 1.43343 0.30225 -2.87444 2.45879 -0.71790 -1.79254 1.31396 -2.89735 0.26369 -0.71963 2.44142 1.28072 -1.84142 0.00003 0.00003 0.00004 -0.00004 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00022 -0.00033 -0.00017 0.00020 -0.00002 -0.00006 -0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00015 0.00010 -0.00003 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00003 -0.00014 0.00003 0.00011 -0.00002 -0.00003 0.00002 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00007 -0.00003 -0.00014 0.00001 -0.00004 -0.00007 0.00007 -0.00003 0.00008 0.00000 -0.00007 -0.00009 0.00012 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00008 -0.00008 0.00000 0.00006 -0.00010 0.00004 0.00003 0.00001 -0.00004 0.00137 0.00147 0.00135 0.00146 0.00135 0.00146 -0.00027 -0.00036 -0.00022 -0.00031 -0.00012 -0.00021 -0.00005 0.00003 0.00000 0.00000 -0.00007 -0.00010 0.00021 0.00015 -0.00044 -0.00050 0.00051 0.00051 0.00116 0.00116 0.00006 0.00003 -0.00006 -0.00003 -0.00003 -0.00146 -0.00137 -0.00140 -0.00134 -0.00125 -0.00128 -0.00134 -0.00125 -0.00129 -0.00027 -0.00020 -0.00041 -0.00034 -0.00038 -0.00031 -0.00029 -0.00032 -0.00044 -0.00047 -0.00041 -0.00044 0.00003 0.00002 0.00019 -0.00008 -0.00008 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00005 0.00004 0.00009 0.00005 -0.00012 -0.00001 0.00003 -0.00005 0.00004 0.00002 -0.00005 0.00002 -0.00020 -0.00013 -0.00031 -0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00006 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00030 0.00096 0.00034 0.00099 0.00031 0.00096 0.00000 0.00005 -0.00008 -0.00002 -0.00002 0.00003 0.00010 0.00005 -0.00006 -0.00006 0.00002 0.00003 -0.00008 -0.00005 0.00013 0.00016 -0.00023 -0.00022 -0.00045 -0.00044 -0.00003 -0.00007 -0.00002 0.00007 0.00006 -0.00019 -0.00023 -0.00018 -0.00026 -0.00030 -0.00025 -0.00023 -0.00027 -0.00022 0.00053 0.00050 0.00058 0.00055 0.00056 0.00054 0.00009 0.00010 0.00012 0.00013 0.00008 0.00009 0.00002 0.00011 0.00041 -0.00041 -0.00025 0.00023 -0.00002 -0.00005 0.00000 0.00001 0.00008 -0.00006 0.00000 -0.00016 0.00011 -0.00002 0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00008 -0.00009 0.00007 0.00020 0.00003 -0.00015 0.00001 0.00005 -0.00002 -0.00002 0.00002 -0.00003 0.00009 -0.00023 -0.00027 -0.00030 -0.00005 -0.00006 0.00005 0.00002 0.00006 -0.00002 -0.00005 -0.00008 0.00012 0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00008 -0.00013 0.00005 0.00007 -0.00013 0.00006 0.00001 0.00003 -0.00004 0.00167 0.00243 0.00169 0.00245 0.00166 0.00242 -0.00027 -0.00031 -0.00030 -0.00033 -0.00014 -0.00017 0.00005 0.00008 -0.00006 -0.00006 -0.00005 -0.00007 0.00013 0.00010 -0.00030 -0.00034 0.00028 0.00028 0.00072 0.00072 0.00003 -0.00004 -0.00008 0.00003 0.00003 -0.00165 -0.00160 -0.00158 -0.00160 -0.00154 -0.00153 -0.00157 -0.00152 -0.00151 0.00026 0.00030 0.00017 0.00020 0.00018 0.00022 -0.00020 -0.00023 -0.00032 -0.00034 -0.00033 -0.00035 3.06876 3.05758 3.43757 3.58808 3.41988 3.52893 2.36078 2.64097 1.88195 2.36588 2.70261 2.62552 1.93301 2.65714 2.48286 2.52923 1.94919 1.95006 2.90514 2.89361 2.09116 2.09583 2.86284 2.08508 2.09340 2.14515 1.84977 1.84440 1.94476 1.90139 1.73168 1.43996 1.91184 2.19763 2.03542 2.04890 1.97103 1.95904 1.93247 1.90839 2.00769 1.94512 1.93279 1.89842 1.92800 1.90150 1.85533 1.94875 1.95823 1.90950 1.90848 1.89286 1.84197 2.14650 2.17584 1.96029 2.10045 2.13170 2.05089 2.09332 2.00351 2.18629 2.13463 1.93865 2.20975 2.74867 0.51895 0.37478 -1.85494 -1.62610 2.42737 0.06391 -3.05907 2.40021 -0.72277 -1.84881 1.31140 -3.10236 0.02145 -3.13937 -0.00959 0.02287 -3.10027 -0.04468 3.13128 3.04198 -0.06524 2.55471 -0.57374 -0.53157 2.62317 0.01915 3.09521 -0.02827 -0.00267 3.12638 -2.76025 1.37334 -0.66476 1.36921 -0.78038 -2.81848 -0.66357 -2.81316 1.43192 0.30251 -2.87414 2.45895 -0.71769 -1.79236 1.31418 -2.89756 0.26346 -0.71995 2.44108 1.28039 -1.84177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.004999 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.046015e-08 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 6 6 7 8 8 8 9 9 10 11 11 12 12 12 12 13 13 13 4 5 11 15 15 16 14 17 25 17 14 16 22 10 15 16 23 24 13 14 18 19 17 20 21 1.6239 1.6179 1.8189 1.8989 1.8099 1.8673 1.2493 1.3976 0.9959 1.252 1.4301 1.3894 1.0229 1.4062 1.3138 1.3384 1.0314 1.0319 1.5373 1.5312 1.1066 1.1091 1.5149 1.1034 1.1078 -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 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 4 4 4 5 5 11 15 17 14 14 16 10 9 1 1 23 13 13 13 14 14 18 12 12 12 17 17 20 3 3 8 1 1 2 2 2 8 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 11 15 11 15 15 16 25 16 22 22 15 16 23 24 24 14 18 19 18 19 19 17 20 21 20 21 21 8 12 12 2 9 9 8 10 10 7 13 13 122.9125 105.9891 105.6728 111.4152 108.9396 99.2269 82.5028 109.5374 125.916 116.6222 117.3924 112.9337 112.2394 110.7356 109.3583 115.0494 111.4501 110.7441 108.7681 110.4653 108.9446 106.3036 111.6581 112.2031 109.3996 109.346 108.452 105.5389 122.9851 124.6652 112.3177 120.3423 122.1452 117.5043 119.9344 114.8 125.2617 122.3045 111.0744 126.6114 -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 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 4 4 5 5 15 15 4 4 5 5 11 11 16 16 15 15 25 25 16 16 22 22 14 14 22 22 15 10 10 9 9 14 14 14 18 18 18 19 19 19 13 13 18 18 19 19 12 12 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 8 8 8 8 8 8 8 8 9 9 9 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 17 17 14 14 14 14 16 16 16 16 10 15 15 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 23 24 23 24 23 24 2 9 2 9 2 9 1 9 8 10 7 13 3 12 3 12 2 10 2 10 16 1 2 2 8 17 20 21 17 20 21 17 20 21 3 8 3 8 3 8 6 7 6 7 6 157.3915 29.5946 21.3764 -106.4205 -93.2641 138.939 3.6771 -175.254 137.5388 -41.3923 -105.921 75.1479 -177.7549 1.2248 -179.8693 -0.5462 1.3131 -177.6286 -2.5674 179.4039 174.3101 -3.7186 146.3584 -32.8891 -30.4976 150.2549 1.0958 177.3448 -1.6152 -0.1548 179.1268 -158.056 78.7783 -37.9972 78.5417 -44.6239 -161.3994 -37.9293 -161.095 82.1295 17.3174 -164.693 140.8781 -41.1324 -102.7052 75.2843 -166.0061 15.1082 -41.2316 139.8828 73.3798 -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|-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 0 272.2179999999999 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0.17398 0.48508 0.18489 0.47709 0.13955 -5.3924 -4.2515 4.2653 8.0837 -130.8742 -130.4299 -104.8460 -3.2402 20.6923 -1.8387 -8.8242 -8.3798 17.2040 -3.2402 20.6923 -1.8387 -523.8779 27.3619 11.3824 -40.8250 45.2006 104.8699 -32.7017 12.0995 8.6480 -2.1264 -10402.8543 -743.2284 -225.4889 52.6134 381.6270 63.9888 -10.8911 54.2833 -4.6111 -2260.9261 -1667.5527 -149.0462 -19.1217 40.7526 29.4713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2179999999999 AuxInfo=1/0/N:12,13,14,17,16,15,11,8,10,9,3,6,7,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.1,13.1,14.1,15.1/rA:25SSO1O1O1OO1NN2N2NCCC3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s9;s1;;s12;s3s8s12;s1s2s9;s2s8s10;s6s7s13;s12;s12;s13;s13;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.217747 0.000000 6.831663 4.641527 0.000000 1.623906 3.253455 7.590215 0.000000 1.617947 4.410575 7.557434 2.847816 0.000000 11.691581 8.926847 5.128078 12.161442 12.430568 0.000000 10.757806 7.727817 4.904988 10.948825 11.715625 2.321803 0.000000 5.652527 2.829587 2.356115 6.042668 6.506771 6.155089 5.221543 0.000000 2.826127 2.682894 4.282997 4.046001 3.283153 9.245259 8.678277 3.616291 0.000000 4.083049 2.715665 2.983065 5.055346 4.616681 7.853326 7.358064 2.422589 1.406179 0.000000 1.818870 4.103848 7.015319 2.751829 2.841662 12.024577 11.122794 6.308222 3.433194 4.657766 0.000000 8.086226 5.200050 2.466079 8.448027 8.922852 3.746948 2.877846 2.460309 5.873681 4.527973 8.582200 0.000000 9.292822 6.584662 2.856295 9.799630 10.035992 2.402262 2.474816 3.794806 6.860481 5.470858 9.671761 1.537338 0.000000 6.760657 4.131220 1.249283 7.296830 7.563512 4.931084 4.300961 1.430114 4.417488 3.068542 7.183549 1.531250 2.535712 0.000000 1.898947 1.809855 4.984312 2.812323 2.866736 9.800807 8.935157 3.793918 1.313818 2.267871 2.832301 6.215564 7.400155 4.872252 0.000000 4.307530 1.867308 2.926695 4.861744 5.144595 7.416590 6.571591 1.389399 2.278890 1.338421 5.002479 3.801351 5.020851 2.511334 2.424975 0.000000 10.560215 7.685101 4.258333 10.929848 11.391795 1.397569 1.251965 4.978200 8.254180 6.881256 10.920971 2.525378 1.514937 3.846123 8.686116 6.289300 0.000000 8.203254 5.256125 3.270130 8.477079 8.960342 4.093442 3.190452 2.610871 6.094710 4.775797 8.917928 1.106592 2.189308 2.180409 6.361948 3.966433 2.943907 0.000000 8.285026 5.261107 3.065962 8.483610 9.285593 3.976442 2.479516 2.841106 6.315848 5.063740 8.686786 1.109077 2.165780 2.162748 6.479882 4.158263 2.602173 1.773039 0.000000 9.539311 6.975941 3.197007 10.142864 10.118732 2.533987 3.255089 4.152223 6.984735 5.580305 10.025402 2.205185 1.103374 2.971460 7.642494 5.296554 2.149404 2.472755 3.085021 0.000000 9.211803 6.697430 2.455185 9.827630 9.969843 2.762048 3.082618 4.028615 6.712546 5.365816 9.394720 2.173013 1.107799 2.617905 7.342941 5.085152 2.141171 3.080548 2.647882 1.760555 0.000000 6.016842 2.950426 3.230984 6.159446 6.918070 6.235565 5.032855 1.022904 4.323212 3.267085 6.823127 2.521561 4.015464 2.098237 4.262684 2.069908 4.982128 2.341097 2.713569 4.406166 4.468206 0.000000 2.387594 4.802376 7.176896 3.615504 2.862311 12.275115 11.551066 6.736955 3.534614 4.814932 1.031438 8.958207 9.936430 7.494449 3.292800 5.408126 11.248616 9.331812 9.152123 10.221460 9.589314 7.355795 0.000000 2.370105 4.669414 7.864626 2.746744 3.408424 12.798154 11.772239 7.058527 4.404046 5.590939 1.031902 9.322315 10.461581 7.977333 3.645711 5.797375 11.652213 9.652664 9.336574 10.872771 10.194634 7.490791 1.740681 0.000000 12.503303 9.653466 6.012787 12.897830 13.296792 0.995886 2.402779 6.930012 10.127044 8.741739 12.824194 4.478702 3.272250 5.756935 10.622235 8.228534 1.968731 4.770553 4.525933 3.489947 3.633309 6.923481 13.112020 13.564036 0.000000 1.4766842 0.1072099 0.1036695 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40282 LenC2= 6160 LenP2D= 19207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.42D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1622.49844356344 -1620.49623243955 2.002211123894 -1622.00125360480 -1.505021165245 -1623.05050624576 -1.049252640967 -1623.09571552228 -0.045209276519 -1623.23943049361 -0.143714971325 -1623.24552597573 -0.006095482127 -1623.24948823953 -0.003962263796 -1623.24982906025 -0.000340820725 -1623.24992315552 -0.000094095269 -1623.24994196940 -0.000018813880 -1623.24994491254 -0.000002943138 -1623.24986672482 0.000078187714 -1623.24986578476 0.000000940066 -1623.24986703147 -0.000001246714 -1623.24986703253 -0.000000001060 -1623.24986705737 -0.000000024840 -1623.24986706147 -0.000000004094 -1623.24986706170 -0.000000000229 -1623.24986706172 -0.000000000020 -1623.24986706170 0.000000000017 -1623.24986706 21 1.620024973815e+03 -6.704498356590e+03 2.023271611059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12154263e+00 -1.67265613e+00 1.67811068e+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 16 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015534452 0.022248945 0.076955415 0.013851456 -0.081865798 -0.002492792 0.015731031 0.038146105 0.001460701 0.008745205 -0.143868734 -0.058170468 0.072156119 0.121020468 -0.055911773 -0.011365316 0.026157847 0.001874873 -0.004552223 -0.046941288 -0.001858322 0.023903314 0.007051312 0.000645637 0.011548009 0.018494374 0.002185669 0.002305631 0.047853141 -0.000260052 -0.003256010 -0.000596705 0.038935192 -0.003678507 -0.004960431 0.000435628 -0.001823924 -0.002648340 0.001688633 -0.033648872 -0.020643787 -0.002764327 -0.027267069 0.023488108 0.006603985 -0.060315625 -0.011976864 0.001274452 0.024785935 0.020295683 -0.000499331 -0.001735616 -0.006662068 -0.003984684 -0.002297579 -0.007050386 0.003745787 0.000103439 0.007265531 -0.000892436 0.000157298 0.007404759 0.000277746 -0.006607822 -0.003955640 -0.000295893 0.004232657 0.002235184 -0.004768194 0.004098824 -0.003495083 -0.004184472 -0.009535903 -0.006996334 -0.000000974 0.143868734 0.032386628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1623.33136565078 -1623.33138841218 -0.000022761395 -1623.33138695853 0.000001453646 -1623.33138861332 -0.000001654793 -1623.33138870471 -0.000000091387 -1623.33138877382 -0.000000069108 -1623.33138877835 -0.000000004533 -1623.33138877860 -0.000000000247 -1623.33138877866 -0.000000000065 -1623.33138877870 -0.000000000035 -1623.33138878 10 1.617822004273e+03 -6.596979076224e+03 1.971646176048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.341638 -88.176064 -18.829232 -18.794005 -18.791611 -18.787148 -18.783733 -14.094574 -14.084536 -14.075103 -14.053318 -10.059123 -10.051604 -10.048047 -10.021486 -9.948384 -9.941365 -7.931712 -7.776371 -5.951033 -5.950160 -5.949378 -5.797694 -5.794554 -5.787733 -1.036422 -1.012769 -1.004521 -0.992363 -0.956259 -0.913594 -0.910969 -0.844697 -0.803836 -0.779506 -0.757597 -0.684293 -0.676457 -0.620289 -0.596400 -0.557638 -0.546531 -0.522998 -0.503844 -0.493522 -0.478423 -0.471391 -0.456861 -0.443083 -0.435371 -0.428129 -0.419361 -0.414983 -0.410806 -0.391090 -0.382213 -0.364853 -0.349857 -0.340342 -0.325133 -0.314213 -0.301272 -0.295295 -0.293537 -0.274928 -0.270371 -0.268677 -0.263384 -0.258881 -0.254439 -0.251474 -0.242010 -0.123748 -0.115881 -0.082815 -0.080476 -0.069244 -0.064592 -0.041628 -0.033968 -0.004122 0.014395 0.024188 0.040468 0.044260 0.071010 0.097709 0.106660 0.116174 0.118733 0.129520 0.142392 0.152366 0.158064 0.160989 0.192495 0.197126 0.217571 0.230564 0.249647 0.258573 0.263059 0.273366 0.285639 0.299541 0.305262 0.316395 0.329255 0.342380 0.351570 0.357983 0.372428 0.379847 0.383778 0.405439 0.415325 0.419654 0.421678 0.440775 0.448030 0.455461 0.465963 0.478802 0.484842 0.495010 0.499221 0.507514 0.523638 0.530137 0.553091 0.565858 0.578567 0.585275 0.593683 0.609307 0.618143 0.623705 0.633508 0.646826 0.678813 0.705375 0.713729 0.729445 0.741815 0.743625 0.755694 0.772217 0.789589 0.789817 0.796465 0.812894 0.817220 0.839627 0.857604 0.864548 0.872732 0.881224 0.909876 0.923428 0.935200 0.942112 0.955898 1.003556 1.028937 1.076731 1.086415 1.168520 1.206250 1.256039 1.334918 1.369559 1.388538 1.438876 1.466080 1.545669 1.643183 1.666783 4.998921 5.023329 5.032698 5.037643 5.059575 5.141157 7.286681 7.400709 22.337164 22.373012 22.383373 22.412209 22.562319 22.627147 31.349266 31.389558 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74105 1.22736 0.97798 1.00490 1.14632 0.58917 1.79686 1.79768 1.79567 0.20965 0.20742 0.20967 0.69221 0.72392 0.68014 0.50081 0.26539 0.43666 0.74114 1.22719 0.97973 1.00577 1.11032 0.85357 1.79086 1.79612 1.80596 0.21157 0.21017 0.20938 0.60631 0.68179 0.79760 0.31035 0.48543 0.82008 1.13256 0.85911 0.98219 0.85496 1.32418 1.03358 1.01034 0.42594 0.24524 0.30117 1.13289 0.85887 0.98178 1.01902 1.23347 0.79705 1.22563 0.50651 0.27378 0.50083 1.13291 0.85883 0.98574 1.01549 1.13918 1.02752 1.08147 0.44572 0.39468 0.40432 1.13238 0.85936 0.95570 0.88881 0.99276 1.18988 1.26091 0.20284 0.41628 0.50835 1.13255 0.85916 0.97764 0.85381 1.30345 1.05244 1.01774 0.45491 0.21744 0.37173 1.15915 0.83112 0.82563 0.72820 0.94822 1.05018 1.12430 0.07559 0.25756 0.38829 1.16002 0.83004 0.91274 0.77112 0.88094 1.09156 0.86477 0.00854 0.16225 0.25541 1.16008 0.82994 0.91952 0.78114 0.86914 1.04699 0.90485 0.05024 0.17303 0.26866 1.15959 0.83085 0.85389 0.85111 1.16252 0.98118 0.85249 0.53062 0.22694 0.26548 1.17421 0.81420 0.72084 0.67965 0.84891 0.91167 0.93382 0.08859 0.16846 0.22405 1.17420 0.81423 0.72607 0.64318 0.83879 0.90535 0.95663 0.05147 0.12340 0.23566 1.17461 0.81406 0.79438 0.26339 0.87885 0.81514 0.76081 0.07409 0.06383 0.11569 1.17463 0.81388 0.78745 0.59690 0.83229 0.83532 0.85582 0.00953 0.15109 0.25952 1.17457 0.81409 0.78616 0.43463 0.85454 0.83328 0.82779 -0.00460 0.12214 0.24476 1.17471 0.81399 0.81086 0.23806 0.86470 0.84195 0.70855 0.09434 0.08112 0.17861 0.50899 0.24684 0.50006 0.21138 0.50541 0.22638 0.49777 0.20655 0.48924 0.16894 0.48312 0.17211 0.48223 0.16167 0.47167 0.14554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O N N N N C C C C C C H H H H H H H H 0.997140 0.356668 -0.169263 -0.529830 -0.485854 -0.407269 -0.240869 -0.388244 0.062608 -0.003596 -0.714659 -0.564404 -0.468984 0.245142 -0.316422 -0.087354 0.193100 0.244168 0.288562 0.268208 0.295680 0.341821 0.344771 0.356094 0.382783 0.00000 -1.53266033e+00 -9.59272070e-01 3.18029334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8956 -2.4382 0.8083 4.6663 -106.2173 -127.1269 -109.8557 1.6850 24.5244 2.8565 8.1827 -12.7269 4.5442 1.6850 24.5244 2.8565 -328.1992 76.0548 -20.7158 -50.7607 82.5125 125.8855 -34.4867 20.6406 -9.6003 2.4667 -9573.3500 -764.0590 -331.7776 184.8625 748.9949 221.6134 -7.0816 25.8542 -10.9721 -2343.5063 -1734.9990 -167.7984 66.8519 42.3884 59.1323 0 -1623.3313888 7.373E-9 1.747E-5 6.0836275,-9.4621388,3.3785113,1.2527707,18.2332595,2.1237724 C01 [X(C6H8N4O5S2)] -1.5326603 -0.9592721 0.3180293 @ -0.000070755 0.000012022 -0.000025048 0.000035051 0.000033021 0.000000031 0.000001891 -0.000011101 0.000002503 -0.000002460 -0.000029922 -0.000008719 0.000018062 0.000022511 -0.000016332 0.000010980 -0.000013337 0.000006774 0.000001352 -0.000006260 -0.000001716 0.000016903 0.000003865 -0.000011495 -0.000031097 0.000027000 0.000005429 0.000032084 0.000003157 0.000009387 0.000010482 -0.000004454 0.000036216 0.000010504 0.000001267 0.000000427 0.000003615 -0.000000049 0.000009658 -0.000013218 0.000012447 0.000004740 0.000023510 -0.000066080 -0.000007161 -0.000028747 -0.000009272 -0.000006060 -0.000014497 0.000021080 -0.000004409 -0.000004858 -0.000000517 -0.000000454 -0.000000272 0.000005054 -0.000001307 0.000004366 0.000006810 0.000004544 -0.000003681 -0.000004890 0.000001884 -0.000001361 0.000000830 -0.000001892 -0.000003804 0.000000846 0.000001236 0.000007057 -0.000006525 -0.000000422 -0.000001106 0.000002495 0.000002189 272.2179999999999 AuxInfo=1/0/N:12,13,14,17,16,15,11,8,10,9,3,6,7,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.1,13.1,14.1,15.1/rA:25SSO1O1O1OO1NN2N2NCCC3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s9;s1;;s12;s3s8s12;s1s2s9;s2s8s10;s6s7s13;s12;s12;s13;s13;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000133125 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H8N4O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2179999999999 0 1 AuxInfo=1/0/N:12,13,14,17,16,15,11,8,10,9,3,6,7,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.1,13.1,14.1,15.1/rA:25SSO1O1O1OO1NN2N2NCCC3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s9;s1;;s12;s3s8s12;s1s2s9;s2s8s10;s6s7s13;s12;s12;s13;s13;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23954.inp" -scrdir="/scratch/" chk=000133125-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 000133125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000024 0.089596 0.033961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.183537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1384.1794488914 202 464 202 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2179999999999 AuxInfo=1/0/N:12,13,14,17,16,15,11,8,10,9,3,6,7,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.1,13.1,14.1,15.1/rA:25SSO1O1O1OO1NN2N2NCCC3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s9;s1;;s12;s3s8s12;s1s2s9;s2s8s10;s6s7s13;s12;s12;s13;s13;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.217747 0.000000 6.831663 4.641527 0.000000 1.623907 3.253455 7.590216 0.000000 1.617947 4.410575 7.557435 2.847816 0.000000 11.691581 8.926847 5.128078 12.161442 12.430568 0.000000 10.757806 7.727816 4.904988 10.948825 11.715625 2.321803 0.000000 5.652528 2.829587 2.356116 6.042669 6.506771 6.155089 5.221543 0.000000 2.826127 2.682895 4.282997 4.046002 3.283154 9.245259 8.678277 3.616292 0.000000 4.083049 2.715664 2.983066 5.055345 4.616681 7.853326 7.358064 2.422590 1.406178 0.000000 1.818870 4.103848 7.015319 2.751829 2.841662 12.024577 11.122794 6.308222 3.433195 4.657766 0.000000 8.086226 5.200050 2.466078 8.448027 8.922852 3.746948 2.877846 2.460308 5.873680 4.527973 8.582200 0.000000 9.292822 6.584662 2.856295 9.799630 10.035993 2.402262 2.474816 3.794807 6.860481 5.470859 9.671761 1.537338 0.000000 6.760658 4.131221 1.249282 7.296831 7.563513 4.931084 4.300960 1.430115 4.417488 3.068542 7.183550 1.531249 2.535712 0.000000 1.898947 1.809855 4.984312 2.812323 2.866736 9.800807 8.935156 3.793918 1.313818 2.267871 2.832301 6.215564 7.400155 4.872252 0.000000 4.307530 1.867308 2.926696 4.861743 5.144595 7.416591 6.571591 1.389399 2.278890 1.338421 5.002479 3.801351 5.020852 2.511335 2.424975 0.000000 10.560216 7.685101 4.258332 10.929848 11.391795 1.397569 1.251965 4.978199 8.254179 6.881256 10.920971 2.525378 1.514937 3.846123 8.686116 6.289300 0.000000 8.203254 5.256125 3.270131 8.477079 8.960342 4.093442 3.190452 2.610871 6.094709 4.775797 8.917928 1.106593 2.189309 2.180409 6.361948 3.966433 2.943907 0.000000 8.285026 5.261106 3.065962 8.483610 9.285593 3.976443 2.479516 2.841106 6.315847 5.063740 8.686786 1.109077 2.165781 2.162748 6.479882 4.158263 2.602174 1.773039 0.000000 9.539311 6.975941 3.197007 10.142864 10.118733 2.533987 3.255088 4.152222 6.984735 5.580305 10.025402 2.205185 1.103373 2.971459 7.642494 5.296555 2.149403 2.472756 3.085022 0.000000 9.211803 6.697429 2.455185 9.827630 9.969843 2.762049 3.082618 4.028614 6.712545 5.365816 9.394719 2.173013 1.107800 2.617905 7.342941 5.085152 2.141172 3.080548 2.647883 1.760555 0.000000 6.016843 2.950426 3.230984 6.159446 6.918070 6.235565 5.032855 1.022903 4.323213 3.267085 6.823127 2.521561 4.015464 2.098238 4.262684 2.069908 4.982128 2.341096 2.713568 4.406166 4.468205 0.000000 2.387594 4.802376 7.176896 3.615504 2.862310 12.275116 11.551066 6.736955 3.534614 4.814932 1.031438 8.958207 9.936430 7.494449 3.292800 5.408126 11.248616 9.331812 9.152123 10.221460 9.589313 7.355795 0.000000 2.370105 4.669414 7.864626 2.746743 3.408424 12.798154 11.772239 7.058528 4.404046 5.590939 1.031902 9.322314 10.461581 7.977333 3.645711 5.797374 11.652213 9.652664 9.336573 10.872771 10.194633 7.490791 1.740681 0.000000 12.503303 9.653466 6.012786 12.897830 13.296793 0.995886 2.402778 6.930011 10.127043 8.741739 12.824194 4.478702 3.272249 5.756934 10.622235 8.228534 1.968731 4.770554 4.525933 3.489947 3.633310 6.923480 13.112020 13.564036 0.000000 C6H8N4O5S2 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 0 272.2179999999999 AuxInfo=1/0/N:12,13,14,17,16,15,11,8,10,9,3,6,7,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.1,13.1,14.1,15.1/rA:25SSO1O1O1OO1NN2N2NCCC3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s9;s1;;s12;s3s8s12;s1s2s9;s2s8s10;s6s7s13;s12;s12;s13;s13;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4766840 0.1072099 0.1036695 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= 8001 NPrTT= 40282 LenC2= 6160 LenP2D= 19207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.42D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1622.55691684464 -1620.16164766999 2.395269174651 -1621.69117997505 -1.529532305063 -1622.60845506752 -0.917275092462 -1623.16096253110 -0.552507463581 -1623.23066561188 -0.069703080783 -1623.30045318777 -0.069787575891 -1623.32839659199 -0.027943404214 -1623.33054264369 -0.002146051708 -1623.33117540836 -0.000632764665 -1623.33127651068 -0.000101102320 -1623.33130275890 -0.000026248222 -1623.33130835805 -0.000005599152 -1623.33136414040 -0.000055782346 -1623.33136270601 0.000001434385 -1623.33136436337 -0.000001657361 -1623.33136433424 0.000000029133 -1623.33136443545 -0.000000101213 -1623.33136445346 -0.000000018007 -1623.33136445461 -0.000000001149 -1623.33136445467 -0.000000000063 -1623.33136445471 -0.000000000039 -1623.33136445 22 1.617822097730e+03 -6.596979120727e+03 1.971646209651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387133. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.20D-14 1.28D-09 XBig12= 4.23D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.20D-14 1.28D-09 XBig12= 3.62D+02 2.75D+00. 75 vectors produced by pass 2 Test12= 1.20D-14 1.28D-09 XBig12= 2.39D+00 2.09D-01. 75 vectors produced by pass 3 Test12= 1.20D-14 1.28D-09 XBig12= 2.94D-03 7.40D-03. 68 vectors produced by pass 4 Test12= 1.20D-14 1.28D-09 XBig12= 2.37D-06 1.20D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 1.28D-09 XBig12= 3.00D-10 1.49D-06. 4 vectors produced by pass 6 Test12= 1.20D-14 1.28D-09 XBig12= 7.16D-14 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.579 -1.370 142.088 -3.982 1.743 95.270 373.438 -11.778 422.196 9.261 22.555 197.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1103.800S Sun Jul 9 04:03:07 2017 -88.34164 -88.17606 -18.82923 -18.79400 -18.79161 -18.78714 -18.78374 -14.09458 -14.08453 -14.07510 -14.05332 -10.05912 -10.05161 -10.04805 -10.02148 -9.94838 -9.94136 -7.93171 -7.77637 -5.95103 -5.95016 -5.94938 -5.79769 -5.79455 -5.78773 -1.03642 -1.01277 -1.00452 -0.99236 -0.95626 -0.91360 -0.91097 -0.84470 -0.80384 -0.77951 -0.75760 -0.68429 -0.67646 -0.62029 -0.59640 -0.55764 -0.54653 -0.52300 -0.50384 -0.49352 -0.47842 -0.47139 -0.45686 -0.44308 -0.43537 -0.42813 -0.41936 -0.41498 -0.41080 -0.39109 -0.38221 -0.36485 -0.34986 -0.34034 -0.32514 -0.31421 -0.30127 -0.29529 -0.29354 -0.27493 -0.27037 -0.26867 -0.26338 -0.25888 -0.25444 -0.25148 -0.24201 -0.12375 -0.11588 -0.08281 -0.08048 -0.06925 -0.06459 -0.04162 -0.03396 -0.00412 0.01440 0.02419 0.04048 0.04426 0.07101 0.09771 0.10666 0.11618 0.11874 0.12952 0.14239 0.15237 0.15806 0.16100 0.19249 0.19713 0.21758 0.23054 0.24964 0.25859 0.26305 0.27339 0.28565 0.29954 0.30529 0.31641 0.32927 0.34239 0.35157 0.35797 0.37243 0.37988 0.38377 0.40544 0.41533 0.41965 0.42168 0.44077 0.44803 0.45546 0.46597 0.47881 0.48485 0.49502 0.49923 0.50752 0.52366 0.53014 0.55309 0.56585 0.57856 0.58528 0.59368 0.60931 0.61814 0.62370 0.63351 0.64683 0.67881 0.70537 0.71373 0.72945 0.74183 0.74361 0.75569 0.77221 0.78959 0.78981 0.79646 0.81289 0.81723 0.83963 0.85760 0.86455 0.87273 0.88123 0.90988 0.92345 0.93520 0.94212 0.95592 1.00356 1.02893 1.07674 1.08641 1.16852 1.20625 1.25605 1.33488 1.36957 1.38854 1.43890 1.46609 1.54567 1.64318 1.66678 4.99893 5.02332 5.03269 5.03761 5.05958 5.14113 7.28667 7.40070 22.33717 22.37301 22.38338 22.41221 22.56232 22.62715 31.34926 31.38956 31.43362 31.47300 41.39708 41.40592 41.43215 41.50461 41.50654 191.52435 191.65730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O N N N N C C C C C C H H H H H H H H 0.997203 0.356548 -0.169238 -0.529852 -0.485882 -0.407262 -0.240886 -0.388206 0.062562 -0.003584 -0.714699 -0.564322 -0.469038 0.245071 -0.316222 -0.087404 0.193121 0.244157 0.288546 0.268216 0.295696 0.341821 0.344771 0.356102 0.382780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O O O O O N N N N C C C C C C 0.997203 0.356548 -0.169238 -0.529852 -0.485882 -0.024482 -0.240886 -0.046385 0.062562 -0.003584 -0.013826 -0.031618 0.094875 0.245071 -0.316222 -0.087404 0.193121 0.00000 1.50224049e+00 9.61525211e-01 4.34846689e-01 2.49579081e+02 -1.37016642e+00 1.42088275e+02 -3.98196562e+00 1.74337514e+00 9.52702779e+01 -13.3052 -3.1144 -0.7241 -0.0029 -0.0020 -0.0015 4.2022 18.5246 26.8855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.9593 18.5067 26.8262 33.8523 47.6975 57.1759 74.2662 93.9180 110.1728 126.6982 134.7308 188.8943 211.2372 235.2691 247.3916 285.8931 295.1684 305.2514 338.9825 379.6147 416.0575 433.1079 461.1177 506.8360 523.4178 541.6677 561.2103 565.6581 582.6442 595.6100 608.0965 646.7491 687.3928 758.9614 774.4638 808.2338 814.5102 865.2279 908.7817 917.1111 929.8036 992.3274 1016.5493 1045.9043 1072.2317 1085.7172 1119.0390 1136.7849 1161.0985 1240.9637 1262.8217 1326.5436 1370.7977 1380.9629 1439.9354 1447.1707 1456.2132 1479.6335 1528.3584 1660.2019 1673.4477 2983.0588 3006.7962 3038.4478 3078.0437 3388.0922 3516.2104 3534.6608 3561.3699 6.0151 8.3816 9.6458 9.8036 7.3856 5.2098 3.2306 3.1963 4.8890 2.8041 8.5469 3.7171 6.0375 9.6583 3.1655 6.9735 7.9049 5.8186 9.5423 6.2004 10.4883 3.2517 3.7687 2.3054 3.2467 10.4317 3.6768 4.1432 3.8996 2.8447 3.3778 1.4262 7.4317 1.9259 3.6531 2.2886 9.4340 5.7261 9.9831 4.6833 4.0929 8.9837 2.1920 3.8063 1.5751 2.8254 2.7593 3.2739 1.2305 1.3234 1.3330 1.6591 11.2190 2.0083 1.1745 1.1918 1.4722 4.8417 1.0867 8.3533 7.0415 1.0608 1.0644 1.0982 1.0965 1.0410 1.0640 1.0772 1.1022 0.0002 0.0017 0.0041 0.0066 0.0099 0.0100 0.0105 0.0166 0.0350 0.0265 0.0914 0.0781 0.1587 0.3150 0.1141 0.3358 0.4058 0.3194 0.6460 0.5264 1.0697 0.3594 0.4721 0.3489 0.5241 1.8033 0.6823 0.7811 0.7800 0.5946 0.7359 0.3515 2.0689 0.6536 1.2910 0.8808 3.6876 2.5256 4.8578 2.3208 2.0848 5.2121 1.3346 2.4532 1.0669 1.9623 2.0358 2.4927 0.9774 1.2008 1.2525 1.7202 12.4209 2.2565 1.4347 1.4706 1.8393 6.2454 1.4955 13.5653 11.6182 5.5618 5.6699 5.9737 6.1210 7.0403 7.7510 7.9297 8.2367 1.8713 0.8451 1.0093 11.8456 0.0409 2.8058 6.1051 12.2899 2.2957 11.4143 1.3512 14.8607 2.0191 1.1615 8.0767 5.1562 4.0616 5.8631 5.3167 11.3111 115.4487 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