Gaussian 09 GINC-KIMIK2073 CBGUSER 000090464 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.13959999999992 0 1 AuxInfo=1/0/N:14,11,12,13,10,9,7,8,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s9;s10;s8s12;s11s13;s11;s12;s14;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11368.inp" -scrdir="/scratch/" chk=000090464.chk nprocshared=4 mem=3GB #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 000090464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 6 7 7 7 8 9 9 10 11 11 12 12 13 14 2 3 4 9 20 8 8 10 18 19 13 10 11 12 14 15 13 16 14 17 1.6336 1.4541 1.4532 1.751 0.9861 1.2547 1.2548 1.4125 1.0117 1.0102 1.42 1.3948 1.3949 1.3949 1.3949 1.0859 1.3949 1.0879 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 10 10 18 5 5 6 1 1 10 7 7 9 9 9 14 10 10 13 8 8 12 11 11 13 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 9 4 9 9 20 18 19 19 6 13 13 10 11 11 9 12 12 14 15 15 13 16 16 12 14 14 13 17 17 107.091 108.2255 105.0538 120.8647 107.8055 106.7602 115.4123 119.6461 121.0725 119.2711 122.0331 118.9801 118.9868 121.3962 118.6043 119.9995 121.0461 118.9508 120.0032 119.9973 121.9098 118.0927 120.001 118.7658 121.2332 120.0227 119.9851 119.9922 120.0068 117.9898 122.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 18 18 19 19 5 5 6 6 1 1 11 11 1 1 10 10 7 7 9 9 9 9 15 15 10 10 16 16 8 8 12 12 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 20 20 20 10 11 10 11 10 11 9 12 9 12 12 14 12 14 7 12 7 12 14 15 14 15 13 16 13 16 13 17 13 17 8 14 8 14 11 17 11 17 -52.7133 175.5042 61.7417 70.0165 -110.001 -176.0281 3.9544 -44.7701 135.2125 -179.8657 0.1178 -1.0389 178.9445 179.9922 -0.0033 -0.0222 179.9823 -0.0155 -179.9988 -179.9978 0.0189 179.9983 0.1603 -0.0189 -179.8569 -179.9931 0.0126 -0.0095 179.9962 0.0095 -179.9611 179.8536 -0.117 -179.9954 0.0001 -0.0013 179.9942 179.9954 -0.0352 -0.0001 179.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4572 LenP2D= 15572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.73D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00447 0.01426 0.01526 0.01656 0.01894 0.01962 0.02127 0.02144 0.02155 0.02171 0.02185 0.02232 0.03345 0.08488 0.10156 0.10255 0.11522 0.14113 0.15936 0.15989 0.16014 0.16066 0.17088 0.18637 0.18903 0.21144 0.22206 0.23535 0.24947 0.25000 0.25088 0.26316 0.29106 0.30023 0.35065 0.35224 0.35280 0.36496 0.41741 0.42474 0.44496 0.44816 0.45722 0.45815 0.46320 0.46347 0.49103 0.50440 0.57270 0.60627 0.75250 0.80843 0.81676 RFO step: Lambda=-1.07130862D-07. 1 2 0.00092613 0.00000050 0.00000038 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.50498 3.04952 3.08085 3.51176 1.89375 2.43428 2.43711 2.59694 1.92170 1.94165 2.82246 2.70707 2.66014 2.70494 2.65139 2.06885 2.64458 2.06736 2.67452 2.06141 1.89727 1.88079 1.68186 2.08976 1.94205 1.92631 1.88184 2.09403 2.09378 2.09148 2.17007 2.05367 2.05944 2.10280 2.01468 2.16532 2.16281 2.10905 2.01124 2.08898 2.08215 2.11199 2.09636 2.10525 2.08158 2.05479 2.06798 2.16037 2.04398 2.13735 2.10181 1.07696 -1.21239 3.08468 1.56477 -1.54822 -2.74731 0.42288 -0.38377 2.78642 -3.12961 0.02699 0.10687 -3.01972 3.13657 0.00414 -0.00586 -3.13829 0.05224 -3.10359 -3.12053 0.00682 3.11223 -0.04162 0.00039 3.12972 3.12598 -0.01477 -0.00185 3.14059 -0.01221 3.13945 -3.14133 0.01033 3.14072 -0.01056 -0.00170 3.13020 -3.13370 -0.00195 0.01766 -3.13378 0.00007 0.00011 -0.00022 0.00006 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 0.00017 0.00011 -0.00034 0.00022 0.00000 -0.00006 -0.00005 0.00005 -0.00001 0.00000 0.00005 -0.00008 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00015 0.00009 0.00011 0.00008 -0.00008 -0.00005 -0.00007 0.00001 0.00002 -0.00006 0.00000 0.00002 -0.00002 -0.00007 -0.00010 0.00016 0.00006 0.00002 -0.00009 -0.00009 -0.00004 0.00013 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00013 -0.00011 0.00020 0.00014 0.00012 -0.00066 -0.00059 -0.00079 -0.00072 -0.00080 -0.00073 -0.00001 0.00020 0.00031 0.00052 -0.00010 -0.00008 0.00001 0.00002 0.00024 0.00004 0.00016 -0.00004 -0.00021 -0.00011 -0.00013 -0.00004 -0.00004 -0.00007 0.00015 0.00013 0.00019 0.00005 0.00010 -0.00004 -0.00007 -0.00009 -0.00005 -0.00007 -0.00011 0.00004 -0.00009 0.00006 0.00013 0.00007 -0.00011 0.00012 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00005 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00004 0.00001 0.00000 0.00001 0.00015 -0.00017 -0.00017 0.00010 -0.00005 0.00007 -0.00004 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00007 0.00007 0.00000 -0.00007 0.00002 0.00006 -0.00004 0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00010 0.00005 0.00143 0.00131 0.00134 -0.00064 -0.00057 -0.00057 -0.00050 -0.00040 -0.00033 0.00045 0.00012 0.00022 -0.00011 0.00002 0.00005 -0.00006 -0.00002 -0.00001 0.00030 -0.00008 0.00023 0.00007 -0.00005 0.00014 0.00001 -0.00004 0.00013 -0.00034 -0.00017 -0.00038 -0.00007 -0.00026 0.00006 0.00014 0.00010 -0.00003 -0.00007 0.00023 -0.00007 0.00027 -0.00003 0.00030 0.00018 -0.00045 0.00034 0.00000 -0.00008 -0.00006 0.00002 -0.00001 -0.00005 0.00009 -0.00011 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00006 0.00018 -0.00013 0.00002 -0.00011 -0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00003 -0.00014 -0.00003 0.00016 -0.00001 0.00004 -0.00003 -0.00013 0.00000 0.00013 -0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00006 0.00163 0.00145 0.00147 -0.00130 -0.00116 -0.00136 -0.00122 -0.00120 -0.00106 0.00044 0.00032 0.00053 0.00041 -0.00008 -0.00002 -0.00005 0.00000 0.00022 0.00033 0.00007 0.00018 -0.00014 -0.00017 0.00001 -0.00002 -0.00008 0.00007 -0.00019 -0.00004 -0.00019 -0.00002 -0.00016 0.00001 0.00007 0.00001 -0.00008 -0.00014 0.00013 -0.00004 0.00019 0.00002 3.50528 3.04970 3.08039 3.51211 1.89375 2.43421 2.43706 2.59696 1.92169 1.94160 2.82255 2.70696 2.66009 2.70494 2.65141 2.06885 2.64460 2.06736 2.67451 2.06142 1.89727 1.88071 1.68180 2.08994 1.94192 1.92633 1.88173 2.09400 2.09382 2.09146 2.17010 2.05367 2.05942 2.10267 2.01465 2.16548 2.16280 2.10910 2.01120 2.08885 2.08215 2.11211 2.09631 2.10528 2.08160 2.05478 2.06797 2.16040 2.04401 2.13738 2.10175 1.07860 -1.21094 3.08615 1.56347 -1.54939 -2.74867 0.42165 -0.38496 2.78536 -3.12917 0.02731 0.10740 -3.01930 3.13649 0.00412 -0.00592 -3.13829 0.05246 -3.10326 -3.12045 0.00701 3.11209 -0.04179 0.00039 3.12970 3.12590 -0.01470 -0.00203 3.14055 -0.01240 3.13943 -3.14149 0.01034 3.14079 -0.01056 -0.00178 3.13006 -3.13357 -0.00199 0.01784 -3.13376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000029 0.005534 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.438531e-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 1 1 1 1 2 5 6 7 7 7 8 9 9 10 11 11 12 12 13 14 2 3 4 9 20 8 8 10 18 19 13 10 11 12 14 15 13 16 14 17 1.8548 1.6137 1.6303 1.8583 1.0021 1.2882 1.2897 1.3742 1.0169 1.0275 1.4936 1.4325 1.4077 1.4314 1.4031 1.0948 1.3995 1.094 1.4153 1.0909 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 10 10 18 5 5 6 1 1 10 7 7 9 9 9 14 10 10 13 8 8 12 11 11 13 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 9 4 9 9 20 18 19 19 6 13 13 10 11 11 9 12 12 14 15 15 13 16 16 12 14 14 13 17 17 108.7055 107.7611 96.3635 119.7343 111.2713 110.3695 107.8216 119.9789 119.9647 119.8332 124.3358 117.6668 117.9973 120.4817 115.4325 124.0638 123.9198 120.8398 115.2353 119.6898 119.2984 121.008 120.1125 120.6217 119.2658 117.731 118.4868 123.78 117.1116 122.4611 120.4248 -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 3 4 9 2 2 3 3 4 4 18 18 19 19 5 5 6 6 1 1 11 11 1 1 10 10 7 7 9 9 9 9 15 15 10 10 16 16 8 8 12 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 20 20 20 10 11 10 11 10 11 9 12 9 12 12 14 12 14 7 12 7 12 14 15 14 15 13 16 13 16 13 17 13 17 8 14 8 14 11 17 11 61.7055 -69.4648 176.7392 89.6547 -88.7067 -157.4094 24.2291 -21.9882 159.6503 -179.3134 1.5464 6.123 -173.0171 179.7122 0.2374 -0.336 -179.8107 2.9932 -177.8229 -178.793 0.3909 178.3175 -2.3847 0.0221 179.3199 179.1054 -0.8462 -0.1058 179.9426 -0.6993 179.8773 -179.9849 0.5917 179.9502 -0.6053 -0.0976 179.347 -179.5478 -0.112 1.0116 -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 0 212.13959999999992 AuxInfo=1/0/N:14,11,12,13,10,9,7,8,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s9;s10;s8s12;s11s13;s11;s12;s14;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.633630 0.000000 1.454120 2.485856 0.000000 1.453163 2.503069 2.528679 0.000000 6.652134 7.333591 6.987453 7.365036 0.000000 6.666882 7.187164 7.425060 7.081781 2.195260 0.000000 3.048792 3.298014 4.447439 2.847822 5.968434 4.989813 0.000000 5.960437 6.585172 6.531201 6.544933 1.254724 1.254833 4.856155 0.000000 1.751045 2.687161 2.595733 2.577861 4.940925 4.941530 2.443924 4.209762 0.000000 2.748893 3.323241 3.893976 3.064701 4.721458 4.122303 1.412486 3.714398 1.394818 0.000000 2.711175 3.659700 2.869359 3.729349 4.121350 4.721641 3.715334 3.714112 1.394857 2.415923 0.000000 4.041196 4.586784 5.008425 4.404879 3.569979 2.728212 2.418293 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-0.06502 -0.15353 0.21157 0.00965 0.48933 0.09483 0.06969 0.06128 0.22492 0.20667 -0.28111 0.14979 -0.53119 0.38677 -0.40910 0.31375 -0.47115 -0.18633 -0.08646 0.26699 -0.24099 0.04127 0.06618 0.00543 -0.19352 -0.22217 0.25210 -0.29902 -0.17853 -0.00772 0.36798 0.04372 0.03617 -0.01967 0.03017 0.01924 0.00369 -0.00558 -0.00203 0.00054 -0.00680 0.00320 -0.00175 0.00159 -0.01646 0.00092 0.00809 -0.01604 0.00357 0.00338 0.00010 0.00101 -0.00005 0.00003 -0.00009 -0.00005 -0.00005 -0.00002 0.00067 0.00045 -0.00046 -0.00037 0.00031 0.00033 0.00144 0.00018 -0.00151 0.00011 -0.00048 -0.00472 0.01026 -0.00663 0.00116 -0.00648 -0.00210 -0.01087 0.01175 0.02417 -0.07342 0.02215 -0.05405 -0.02686 -0.00814 -0.00993 -0.00076 0.02862 -0.00208 0.01163 0.01310 -0.00535 0.02218 0.02498 -0.03767 0.07105 0.01319 -0.00081 -0.01337 -0.00079 -0.02159 -0.01153 0.02718 0.00636 0.00848 0.00065 0.00211 -0.01347 0.00052 0.06998 0.22211 0.49680 -0.81873 0.56524 -0.67170 -0.79876 -0.12417 -0.13230 0.00653 0.10258 -0.09552 0.00343 -0.17497 0.12841 -0.05458 -0.14904 0.20556 0.03379 -0.12392 -0.26079 0.04066 -0.09264 0.06203 -0.03707 -0.11549 0.12847 -0.04916 -0.02714 0.02430 0.02600 -0.06542 0.08793 -0.03994 -0.17449 0.01531 0.01128 -0.09570 -0.20691 0.00141 -0.08015 0.04797 -0.00941 -0.04162 0.04886 0.04687 0.24996 0.18271 0.05156 -0.06709 0.11620 -0.06727 0.15128 0.17693 0.39688 -0.47657 -0.10454 -1.19711 -0.33772 -0.06615 0.00982 -0.10416 -0.04816 1.28400 -0.39808 0.47492 -0.43915 0.20277 0.13785 -0.12137 -0.09464 -0.19448 -0.23461 -0.29435 -0.34883 0.10719 0.16102 -0.13908 -0.03087 0.17614 -0.13709 -0.14109 -0.02012 -0.04509 0.09999 0.13923 0.05060 0.01321 -0.10598 -0.01452 0.00526 0.02868 0.02521 -0.02719 0.01501 0.00342 0.00164 -0.05473 0.00080 0.00833 -0.00731 0.01001 -0.02138 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74092 1.22756 0.97492 1.00648 1.16405 0.35822 1.80048 1.80080 1.79752 0.20798 0.20685 0.20856 0.76048 0.76509 0.71818 0.44755 0.25003 0.38679 1.13233 0.85944 0.93859 0.94296 1.27034 1.22475 0.97350 0.52691 0.47536 0.23693 1.13256 0.85900 0.96221 1.00922 1.22386 0.95851 1.22011 0.45121 0.26628 0.44977 1.13258 0.85900 0.96257 1.02210 1.23764 1.10541 1.05455 0.44435 0.36315 0.33745 1.13269 0.85886 0.98758 0.92073 1.25574 1.02646 1.03374 0.37217 0.24093 0.35581 1.13268 0.85887 0.98659 0.92087 1.28272 0.99834 1.03712 0.38976 0.22714 0.35823 1.15903 0.83138 0.81141 0.77425 0.99740 0.94530 1.20969 0.23593 0.19674 0.53934 1.15951 0.83050 0.89791 0.58396 1.02824 0.96269 0.98298 0.17196 0.05191 0.30486 1.17413 0.81385 0.73640 0.59759 0.84721 0.95153 0.90064 -0.04090 0.19299 0.27735 1.17439 0.81392 0.76886 0.28993 0.93033 0.86633 0.78378 -0.29149 -0.15098 0.15954 1.17436 0.81400 0.75486 0.54835 0.93270 0.95465 0.73896 -0.07038 0.12134 0.21559 1.17424 0.81404 0.74759 0.56885 0.91462 0.95294 0.79506 0.13393 0.20947 0.22191 1.17431 0.81393 0.77495 0.29582 0.80509 0.97413 0.83584 -0.06804 -0.27350 0.21321 1.17429 0.81408 0.74966 0.54998 0.92609 0.94400 0.77896 0.12702 0.13449 0.21974 0.50997 0.19173 0.50766 0.20132 0.50844 0.19264 0.49500 0.18059 0.48612 0.15086 0.46742 0.12459 0.6364 -1.5938 -2.9381 3.4026 -124.5085 -80.4352 -85.6903 -2.1237 -8.8373 -1.6724 -27.6305 16.4428 11.1877 -2.1237 -8.8373 -1.6724 -42.4815 -38.0762 -14.7843 -27.2906 -8.3599 -20.9729 -22.9935 8.4560 -1.5388 -5.1269 -4022.8318 -600.2582 -169.0060 -27.5468 -57.5317 -69.2948 -0.7935 -39.7829 -9.5234 -764.6144 -568.2079 -168.1562 -16.2602 -6.5177 22.1029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.13959999999992 AuxInfo=1/0/N:14,11,12,13,10,9,7,8,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s9;s10;s8s12;s11s13;s11;s12;s14;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.854756 0.000000 1.613737 2.822067 0.000000 1.630314 2.818312 2.805674 0.000000 6.778484 7.176387 7.252839 7.766617 0.000000 6.806781 7.208793 7.708768 7.373255 2.279628 0.000000 3.176504 3.809742 4.671829 2.816326 6.050654 5.024932 0.000000 6.094641 6.524488 6.810074 6.895908 1.288167 1.289665 4.916576 0.000000 1.858346 2.767241 2.869406 2.867137 4.976560 4.969896 2.477453 4.239085 0.000000 2.864674 3.561161 4.155157 3.209197 4.833585 4.183384 1.374241 3.803347 1.432522 0.000000 2.771618 3.468258 3.111764 4.096143 4.169943 4.791904 3.774485 3.770750 1.407685 2.508523 0.000000 4.159137 4.709694 5.264990 4.629660 3.631252 2.752008 2.440130 2.476787 2.418556 1.431394 2.834178 0.000000 4.601291 5.115815 5.367036 5.442392 2.382621 2.387985 3.710578 1.493581 2.745559 2.453025 2.404476 1.399453 0.000000 4.099451 4.646174 4.494698 5.275098 2.768671 3.656818 4.279240 2.500054 2.430359 2.905179 1.403053 2.482742 1.415293 0.000000 2.835845 3.493055 2.608520 4.352057 4.858467 5.779471 4.641617 4.673645 2.165284 3.482122 1.094787 3.928382 3.413854 2.179387 0.000000 5.058961 5.540923 6.263604 5.286623 3.934499 2.382501 2.703716 2.654844 3.429584 2.200228 3.927244 1.094000 2.156895 3.456103 5.021755 0.000000 4.962078 5.434813 5.097608 6.243651 2.435403 3.986088 5.369372 2.705792 3.436148 3.995479 2.191225 3.459122 2.180980 1.090853 2.552612 4.334624 0.000000 4.190663 4.706460 5.684751 3.700361 6.231233 4.848594 1.016919 5.004954 3.387473 2.078284 4.584900 2.639376 4.029205 4.863370 5.526804 2.469407 5.932156 0.000000 2.738949 3.468942 4.254320 1.951773 6.909353 6.022176 1.027478 5.832313 2.705598 2.086803 4.106414 3.368281 4.534342 4.877805 4.797234 3.723709 5.959332 1.769018 0.000000 2.362651 1.002132 3.006840 3.057900 8.150029 8.208379 4.566218 7.521263 3.666647 4.474901 4.341860 5.681953 6.105451 5.579126 4.206754 6.492637 6.322602 5.449459 4.055265 0.000000 1.3954994 0.3220382 0.2814595 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4529 LenP2D= 15257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.27D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1114.01124974445 -1114.22800072886 -0.216750984417 -1114.48280614142 -0.254805412560 -1112.84515688855 1.637649252873 -1114.50657833999 -1.661421451436 -1114.65562857443 -0.149050234445 -1114.65714961059 -0.001521036155 -1114.67015647003 -0.013006859439 -1114.67217475743 -0.002018287405 -1114.67262672557 -0.000451968133 -1114.67264218748 -0.000015461915 -1114.67264348432 -0.000001296841 -1114.67259491639 0.000048567927 -1114.67259499846 -0.000000082067 -1114.67259505386 -0.000000055402 -1114.67259515684 -0.000000102975 -1114.67259522694 -0.000000070104 -1114.67259522975 -0.000000002802 -1114.67259523011 -0.000000000363 -1114.67259523016 -0.000000000052 -1114.67259523016 0.000000000002 -1114.67259523 21 1.112591717522e+03 -4.718492583568e+03 1.444110028115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50398127e-01 -6.27044083e-01 -1.15594781e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.078341971 -0.000409060 -0.032234294 0.025161652 -0.040293012 -0.073291441 0.043789808 0.161904390 0.014694501 0.064149270 -0.116696584 0.102323340 -0.018361570 0.046154964 0.000231625 -0.015810629 -0.048594751 -0.000897162 -0.020059300 0.019842168 -0.005150601 -0.007702181 -0.000486217 -0.000187162 -0.035190631 0.015374554 -0.008964111 0.028583532 -0.052795966 0.001826471 -0.005097565 0.005701663 -0.000565403 -0.018329778 -0.007092528 0.000098957 0.035029541 -0.004505829 0.000600408 0.000584121 0.022608204 0.000780272 0.006717718 0.002883217 0.000623870 -0.005357337 -0.001497515 -0.000112250 -0.006494968 -0.000057018 0.000069315 -0.001746345 -0.003714782 -0.000080858 0.007678911 -0.002325742 0.005034008 0.000797722 0.003999846 -0.004799486 0.161904390 0.037629265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.75861013157 -1114.75862261923 -0.000012487664 -1114.75862128260 0.000001336634 -1114.75862275762 -0.000001475024 -1114.75862275118 0.000000006441 -1114.75862277490 -0.000000023716 -1114.75862278091 -0.000000006012 -1114.75862278106 -0.000000000153 -1114.75862278112 -0.000000000060 -1114.75862278115 -0.000000000026 -1114.75862278114 0.000000000010 -1114.75862278 11 1.110657713558e+03 -4.633639373152e+03 1.403502404194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 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 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 -88.346598 -18.823688 -18.820102 -18.819594 -18.808961 -18.808153 -14.230096 -14.049687 -10.021174 -10.002130 -9.994359 -9.966629 -9.960206 -9.952095 -7.936902 -5.956513 -5.955495 -5.954146 -1.129782 -1.027996 -0.974825 -0.939837 -0.925802 -0.895470 -0.833262 -0.777120 -0.722645 -0.706519 -0.638608 -0.612962 -0.575665 -0.531235 -0.521255 -0.505540 -0.494804 -0.487419 -0.482841 -0.465818 -0.449107 -0.438639 -0.428439 -0.414083 -0.398564 -0.387557 -0.372278 -0.328221 -0.308096 -0.300738 -0.293473 -0.287298 -0.283892 -0.282204 -0.274949 -0.270454 -0.257016 -0.228127 -0.160551 -0.140057 -0.097027 -0.075763 -0.053205 -0.029130 -0.014704 0.030535 0.033236 0.047037 0.061504 0.094592 0.116173 0.121578 0.135416 0.149167 0.165387 0.183002 0.194233 0.209283 0.227229 0.235691 0.270889 0.289961 0.293149 0.297550 0.306475 0.322064 0.339447 0.341710 0.345234 0.349320 0.359461 0.375792 0.380563 0.399737 0.406620 0.428074 0.449090 0.463958 0.474350 0.503235 0.514937 0.518122 0.533552 0.547932 0.573500 0.574973 0.578297 0.594659 0.615023 0.623539 0.629627 0.659808 0.688898 0.701483 0.711028 0.717732 0.736160 0.762672 0.773778 0.789430 0.808181 0.819135 0.835354 0.859927 0.866472 0.878095 0.907973 0.940263 0.986886 1.013042 1.025356 1.049140 1.063043 1.143029 1.187739 1.252179 1.306933 1.339956 1.370746 1.377269 1.426478 1.534251 1.576272 1.736609 4.987563 5.028608 5.062030 7.278651 22.218429 22.498704 22.534606 22.602820 22.654097 22.724646 31.322841 31.461787 41.336022 41.388707 41.426925 41.432991 41.538846 191.510625 121.098441 29.119122 29.116617 29.116700 29.118115 29.118367 22.046760 22.045821 15.956829 15.954753 15.952812 15.954486 15.953340 15.954207 18.408273 17.470859 17.476826 17.477441 2.502825 2.573499 2.821233 2.774769 2.818884 1.881292 1.690901 1.919273 1.739845 2.292957 2.504756 1.566288 1.791545 1.734354 1.680894 2.244441 2.275563 1.715834 1.637571 2.172885 2.358232 1.309667 2.191153 1.733756 1.167922 2.212333 1.472730 1.311132 2.167442 2.089102 1.886166 2.440658 2.353778 1.945656 2.395150 2.481529 2.594990 1.538083 2.465870 3.407848 2.571769 1.754842 2.474851 2.765456 2.995432 1.882187 1.854504 2.142605 2.000201 1.790168 2.071926 1.836022 1.807228 1.693396 2.406946 1.178270 2.116402 2.236588 1.695690 1.388519 1.202265 1.507528 1.700647 1.491381 1.849829 2.212110 2.057743 1.896603 2.154111 1.952392 2.163405 1.661947 2.135333 2.055931 2.512980 2.319988 2.090184 2.264107 1.848613 2.583276 2.464853 2.811205 2.095650 2.440084 2.652955 2.838732 2.637624 2.452139 2.310494 2.504720 2.643793 2.634988 2.532351 2.675573 2.370609 2.490819 2.431478 2.668186 2.506484 2.588777 2.934476 2.319777 2.950389 2.603082 2.793394 2.854161 2.827380 2.988363 3.048269 2.907321 3.051588 3.172761 2.928400 2.824458 2.674365 3.032966 4.350336 3.675790 4.285894 3.840073 3.626707 4.801707 4.829767 5.355143 13.804545 13.876044 13.875478 29.712631 57.410619 57.410000 57.405940 57.399366 57.396270 57.383959 80.066829 80.071270 105.860507 105.855109 105.852361 105.851550 105.838151 495.319306 1.110657713558D+03 PT2518.100S 2017-06-16T19:50:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O N N C C C C C C H H H H H H 1.177554 -0.581106 -0.532733 -0.518796 -0.184715 -0.192336 -0.700474 0.025477 -0.450797 0.655397 -0.184425 -0.532652 0.454244 -0.418304 0.298304 0.291019 0.298920 0.324410 0.363022 0.407989 0.00000 -18.80815 -14.23010 -14.04969 -10.02117 -10.00213 -9.99436 -9.96663 -9.96021 -9.95209 -7.93690 -5.95651 -5.95550 -5.95415 -1.12978 -1.02800 -0.97483 -0.93984 -0.92580 -0.89547 -0.83326 -0.77712 -0.72265 -0.70652 -0.63861 -0.61296 -0.57566 -0.53124 -0.52125 -0.50554 -0.49480 -0.48742 -0.48284 -0.46582 -0.44911 -0.43864 -0.42844 -0.41408 -0.39856 -0.38756 -0.37228 -0.32822 -0.30810 -0.30074 -0.29347 -0.28730 -0.28389 -0.28220 -0.27495 -0.27045 -0.25702 -0.22813 -0.16055 -0.14006 -0.09703 -0.07576 -0.05320 -0.02913 -0.01470 0.03053 0.03324 0.04704 0.06150 0.09459 0.11617 0.12158 0.13542 0.14917 0.16539 0.18300 0.19423 0.20928 0.22723 0.23569 0.27089 0.28996 0.29315 0.29755 0.30647 0.32206 0.33945 0.34171 0.34523 0.34932 0.35946 0.37579 0.38056 0.39974 0.40662 0.42807 0.44909 0.46396 0.47435 0.50324 0.51494 0.51812 0.53355 0.54793 0.57350 0.57497 0.57830 0.59466 0.61502 0.62354 0.62963 0.65981 0.68890 0.70148 0.71103 0.71773 0.73616 0.76267 0.77378 0.78943 0.80818 0.81914 0.83535 0.85993 0.86647 0.87810 0.90797 0.94026 0.98689 1.01304 1.02536 1.04914 1.06304 1.14303 1.18774 1.25218 1.30693 1.33996 1.37075 1.37727 1.42648 1.53425 1.57627 1.73661 4.98756 5.02861 5.06203 7.27865 22.21843 22.49870 22.53461 22.60282 22.65410 22.72465 31.32284 31.46179 41.33602 41.38871 41.42693 41.43299 41.53885 191.51062 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 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 -88.34660 -18.82369 -18.82010 -18.81959 -18.80896 -18.80815 -14.23010 -14.04969 -10.02117 -10.00213 -9.99436 -9.96663 -9.96021 -9.95209 -7.93690 -5.95651 -5.95550 -5.95415 -1.12978 -1.02800 -0.97483 -0.93984 -0.92580 -0.89547 -0.83326 -0.77712 -0.72265 -0.70652 -0.63861 -0.61296 -0.57566 -0.53124 -0.52125 -0.50554 -0.49480 -0.48742 -0.48284 -0.46582 -0.44911 -0.43864 -0.42844 -0.41408 -0.39856 -0.38756 -0.37228 -0.32822 -0.30810 -0.30074 -0.29347 -0.28730 -0.28389 -0.28220 -0.27495 -0.27045 -0.25702 -0.22813 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22733 0.97814 1.00487 1.16091 0.54694 1.79814 1.79666 1.79500 0.20893 0.20773 0.21020 0.71443 0.70986 0.66097 0.49397 0.26586 0.48177 1.13266 0.85918 0.96594 0.95901 1.07441 1.32829 0.93385 0.37100 0.57048 0.36197 1.13290 0.85883 0.98650 1.01289 1.21345 0.88369 1.15667 0.47882 0.31162 0.44808 1.13285 0.85890 0.97937 1.01249 1.18167 0.93855 1.14622 0.47835 0.33641 0.45807 1.13277 0.85880 0.99351 0.92978 1.25688 0.99599 1.02972 0.38274 0.24485 0.36319 1.13277 0.85881 0.99248 0.93001 1.28810 0.96074 1.03562 0.40345 0.22859 0.36696 1.15903 0.83135 0.81452 0.77187 1.01566 0.95339 1.18698 0.25235 0.18749 0.51631 1.15967 0.83046 0.89572 0.64725 1.00498 0.94201 0.95969 0.18030 0.04795 0.31034 1.17433 0.81391 0.73746 0.65077 0.75455 0.93582 0.90861 -0.04262 0.10650 0.27457 1.17441 0.81399 0.76922 0.31131 0.91822 0.86701 0.77854 -0.25711 -0.13805 0.16563 1.17439 0.81404 0.75728 0.54956 0.92865 0.94223 0.74156 -0.03550 0.08324 0.20577 1.17428 0.81408 0.74708 0.57933 0.89843 0.94690 0.79702 0.12960 0.19881 0.23327 1.17444 0.81395 0.77475 0.35365 0.77141 0.96375 0.82453 -0.07734 -0.27054 0.21810 1.17432 0.81411 0.75015 0.55909 0.91767 0.93297 0.78286 0.11647 0.12847 0.22425 0.50531 0.20918 0.50317 0.20672 0.50439 0.19710 0.49169 0.18027 0.46881 0.15773 0.47221 0.14022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O N N C C C C C C H H H H H H 0.997219 -0.556797 -0.483445 -0.522884 -0.188223 -0.197545 -0.688967 0.021618 -0.313903 0.596820 -0.161229 -0.518796 0.453292 -0.400362 0.285513 0.290119 0.298505 0.328043 0.373459 0.387563 0.00000 7.80878979e-01 -8.42953014e-01 -4.18409090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9848 -2.1426 -1.0635 3.1082 -112.0275 -79.7880 -90.3625 -2.4834 -9.1535 -2.2960 -17.9682 14.2713 3.6968 -2.4834 -9.1535 -2.2960 33.6048 -40.6611 10.0491 -26.7997 -2.3601 -43.0809 -19.8070 0.3614 2.9138 -7.0034 -3880.4979 -646.2380 -237.9800 -27.3168 -191.2053 -93.8531 2.8876 11.6740 18.8069 -804.4365 -555.9670 -184.1028 -16.6446 1.4882 -4.1607 0 -1114.7586228 3.776E-9 5.762E-5 -13.3588849,10.6103747,2.7485102,-1.846319,-6.8054044,-1.7070379 C01 [X(C6H6N2O5S1)] 0.780879 -0.842953 -0.4184091 @ 0.000134205 -0.000272347 0.000141820 0.000001618 0.000001700 -0.000084996 0.000022474 0.000107276 0.000022830 -0.000093084 0.000176741 -0.000095673 0.000024258 -0.000027423 0.000001438 0.000022416 0.000018211 -0.000003384 0.000031256 0.000001138 0.000006428 -0.000065885 -0.000000383 0.000017613 -0.000072438 -0.000032246 -0.000004246 0.000001761 0.000020626 -0.000004506 0.000022359 0.000017583 0.000001313 0.000010128 -0.000018032 -0.000006510 -0.000000068 0.000024502 -0.000004965 -0.000009670 -0.000026948 0.000012865 -0.000004769 0.000001320 0.000001398 0.000000338 -0.000004167 0.000002100 -0.000000302 0.000007257 0.000003353 -0.000003532 0.000004953 -0.000008859 -0.000014633 0.000001675 -0.000006910 -0.000006433 -0.000001437 0.000008891 212.13959999999992 AuxInfo=1/0/N:14,11,12,13,10,9,7,8,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s9;s10;s8s12;s11s13;s11;s12;s14;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000090464 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H6N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.13959999999992 0 1 AuxInfo=1/0/N:14,11,12,13,10,9,7,8,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s9;s10;s8s12;s11s13;s11;s12;s14;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12276.inp" -scrdir="/scratch/" chk=000090464-Freq.chk nprocshared=4 mem=3GB #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 000090464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000067 0.014952 0.003462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.824803e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.7206667633 160 372 160 56 56 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.13959999999992 AuxInfo=1/0/N:14,11,12,13,10,9,7,8,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s9;s10;s8s12;s11s13;s11;s12;s14;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.854755 0.000000 1.613737 2.822066 0.000000 1.630314 2.818311 2.805673 0.000000 6.778484 7.176387 7.252839 7.766618 0.000000 6.806781 7.208793 7.708768 7.373256 2.279628 0.000000 3.176503 3.809742 4.671828 2.816327 6.050654 5.024931 0.000000 6.094641 6.524488 6.810074 6.895909 1.288167 1.289666 4.916576 0.000000 1.858345 2.767241 2.869405 2.867137 4.976560 4.969896 2.477453 4.239086 0.000000 2.864673 3.561161 4.155157 3.209197 4.833585 4.183385 1.374241 3.803347 1.432522 0.000000 2.771618 3.468258 3.111764 4.096144 4.169943 4.791904 3.774485 3.770750 1.407685 2.508522 0.000000 4.159137 4.709694 5.264990 4.629660 3.631252 2.752009 2.440129 2.476787 2.418557 1.431393 2.834177 0.000000 4.601291 5.115815 5.367035 5.442393 2.382620 2.387985 3.710579 1.493581 2.745560 2.453026 2.404476 1.399453 0.000000 4.099451 4.646174 4.494697 5.275098 2.768671 3.656818 4.279240 2.500054 2.430359 2.905179 1.403053 2.482742 1.415293 0.000000 2.835845 3.493055 2.608520 4.352057 4.858467 5.779471 4.641617 4.673645 2.165283 3.482122 1.094787 3.928381 3.413854 2.179386 0.000000 5.058961 5.540924 6.263604 5.286623 3.934499 2.382501 2.703715 2.654845 3.429585 2.200228 3.927244 1.094000 2.156896 3.456103 5.021755 0.000000 4.962077 5.434813 5.097607 6.243651 2.435403 3.986089 5.369372 2.705792 3.436148 3.995480 2.191225 3.459122 2.180980 1.090854 2.552611 4.334625 0.000000 4.190663 4.706460 5.684751 3.700361 6.231233 4.848595 1.016919 5.004955 3.387473 2.078284 4.584900 2.639376 4.029205 4.863370 5.526803 2.469407 5.932156 0.000000 2.738949 3.468942 4.254319 1.951773 6.909353 6.022176 1.027478 5.832313 2.705597 2.086803 4.106413 3.368281 4.534342 4.877805 4.797233 3.723709 5.959332 1.769018 0.000000 2.362652 1.002132 3.006841 3.057900 8.150030 8.208380 4.566218 7.521264 3.666647 4.474901 4.341861 5.681954 6.105452 5.579126 4.206755 6.492638 6.322603 5.449459 4.055265 0.000000 C6H6N2O5S 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 0 212.13959999999992 AuxInfo=1/0/N:14,11,12,13,10,9,7,8,5,6,2,3,4,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s9;s10;s8s12;s11s13;s11;s12;s14;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.3954997 0.3220382 0.2814595 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= 5050 NPrTT= 25962 LenC2= 4529 LenP2D= 15257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.27D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1114.03045980696 -1114.22907826689 -0.198618459928 -1113.83195149904 0.397126767857 -1113.14973186272 0.682219636315 -1113.14975058449 -0.000018721769 -1101.86541079969 11.284339784803 -1110.56634992605 -8.700939126360 -1110.95183788195 -0.385487955904 -1114.47851042085 -3.526672538896 -1113.83840275910 0.640107661747 -1114.65892158191 -0.820518822809 -1114.71248751120 -0.053565929296 -1114.75172040722 -0.039232896013 -1114.75667338154 -0.004952974317 -1114.75847590724 -0.001802525710 -1114.75855751243 -0.000081605184 -1114.75858259115 -0.000025078721 -1114.75860423123 -0.000021640079 -1114.75860966755 -0.000005436323 -1114.75861042969 -0.000000762137 -1114.75861060645 -0.000000176761 -1114.75861069290 -0.000000086448 -1114.75861070108 -0.000000008182 -1114.75861070204 -0.000000000956 -1114.75861070214 -0.000000000107 -1114.75861070214 0.000000000000 -1114.75861070213 0.000000000013 -1114.75861070 27 1.110657717333e+03 -4.633639382783e+03 1.403502387985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046384. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.24D-15 1.59D-09 XBig12= 6.45D+02 1.15D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.24D-15 1.59D-09 XBig12= 6.14D+02 5.66D+00. 60 vectors produced by pass 2 Test12= 9.24D-15 1.59D-09 XBig12= 1.56D+00 1.41D-01. 60 vectors produced by pass 3 Test12= 9.24D-15 1.59D-09 XBig12= 2.44D-03 6.51D-03. 57 vectors produced by pass 4 Test12= 9.24D-15 1.59D-09 XBig12= 8.80D-07 1.01D-04. 16 vectors produced by pass 5 Test12= 9.24D-15 1.59D-09 XBig12= 6.90D-11 1.31D-06. 3 vectors produced by pass 6 Test12= 9.24D-15 1.59D-09 XBig12= 1.80D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 316 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.498 1.411 140.118 -1.027 1.581 66.576 333.772 9.905 444.792 -19.312 9.730 147.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.500S 2017-06-16T19:54:04.000+02:00 -88.34660 -18.82369 -18.82011 -18.81959 -18.80896 -18.80815 -14.23010 -14.04969 -10.02117 -10.00213 -9.99436 -9.96663 -9.96021 -9.95210 -7.93690 -5.95651 -5.95550 -5.95415 -1.12978 -1.02800 -0.97483 -0.93984 -0.92580 -0.89547 -0.83326 -0.77712 -0.72265 -0.70652 -0.63861 -0.61296 -0.57567 -0.53123 -0.52126 -0.50554 -0.49480 -0.48742 -0.48284 -0.46582 -0.44911 -0.43864 -0.42844 -0.41408 -0.39857 -0.38756 -0.37228 -0.32822 -0.30809 -0.30074 -0.29347 -0.28730 -0.28389 -0.28220 -0.27495 -0.27045 -0.25702 -0.22813 -0.16055 -0.14006 -0.09703 -0.07576 -0.05320 -0.02913 -0.01469 0.03053 0.03323 0.04704 0.06150 0.09459 0.11617 0.12158 0.13541 0.14916 0.16538 0.18300 0.19423 0.20927 0.22721 0.23569 0.27088 0.28996 0.29314 0.29752 0.30647 0.32207 0.33943 0.34172 0.34523 0.34932 0.35945 0.37580 0.38057 0.39973 0.40662 0.42807 0.44909 0.46396 0.47434 0.50325 0.51493 0.51812 0.53355 0.54792 0.57349 0.57498 0.57830 0.59465 0.61503 0.62353 0.62962 0.65981 0.68889 0.70148 0.71102 0.71773 0.73616 0.76268 0.77378 0.78942 0.80819 0.81914 0.83536 0.85993 0.86647 0.87810 0.90798 0.94028 0.98688 1.01304 1.02536 1.04913 1.06305 1.14301 1.18774 1.25218 1.30693 1.33996 1.37074 1.37727 1.42648 1.53426 1.57628 1.73661 4.98756 5.02863 5.06203 7.27865 22.21843 22.49870 22.53460 22.60282 22.65410 22.72465 31.32284 31.46178 41.33602 41.38871 41.42692 41.43299 41.53884 191.51063 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 S O O O O O N N C C C C C C H H H H H H 0.997308 -0.556832 -0.483447 -0.522919 -0.188216 -0.197537 -0.688952 0.021620 -0.313818 0.596811 -0.161315 -0.518803 0.453220 -0.400324 0.285514 0.290121 0.298503 0.328044 0.373456 0.387567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O O N N C C C C C C 0.997308 -0.169265 -0.483447 -0.522919 -0.188216 -0.197537 0.012547 0.021620 -0.313818 0.596811 0.124198 -0.228681 0.453220 -0.101821 0.00000 7.63383855e-01 8.36607186e-01 4.61336892e-01 1.81497849e+02 1.41077547e+00 1.40118240e+02 -1.02687849e+00 1.58101559e+00 6.65760452e+01 -6.6843 -5.8600 0.0008 0.0009 0.0020 6.1004 41.4083 59.6009 64.8312 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 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 41.4009 59.5976 64.8278 140.8164 153.0659 180.5944 197.7198 217.4378 235.7119 274.9146 288.5793 328.4148 349.6119 384.5984 399.9106 451.5271 482.0073 484.7681 539.9563 541.5430 556.0225 564.4084 665.8763 695.5185 712.5771 752.3165 758.1441 817.2809 827.9856 915.6692 925.6218 952.1798 978.3729 988.1799 1047.1217 1060.0676 1095.7169 1144.6965 1215.5737 1271.9821 1300.2517 1384.7642 1395.2047 1451.7802 1499.2640 1564.3485 1627.9345 1653.4623 3158.2745 3169.3838 3205.6083 3404.7629 3473.9563 3646.4626 8.4745 8.8100 7.9291 9.7912 7.2822 1.9142 4.7170 8.0972 5.8400 2.6258 7.0721 7.3588 7.0920 11.0626 6.3174 2.5396 1.6196 3.6886 5.0274 8.3545 5.7349 6.7347 7.6555 1.2970 3.9937 4.7622 3.8398 10.9442 1.4580 1.8283 4.0943 13.3492 1.3653 6.7605 1.1783 1.9100 1.5319 1.2760 11.7440 1.3596 2.6719 12.0372 5.2053 3.0618 5.3749 6.6242 2.1211 1.9353 1.0913 1.0920 1.0952 1.0582 1.0661 1.0934 0.0086 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