Gaussian 09 GINC-KIMIK2125 CBGUSER 000023388 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:13,11,9,10,15,16,14,12,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s1;s2s3s6;s6;s6;s7;s4s7;s11;s1s13;s5s9;s5s10;s9;s10;s11;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8636.inp" -scrdir="/scratch/" chk=000023388.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023388 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 1 1 2 3 3 3 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 15 16 7 14 8 4 8 22 12 15 16 8 9 10 11 12 15 17 16 18 13 19 20 14 21 23 24 25 1.3359 1.359 1.2446 1.3542 1.3967 1.0149 1.2935 1.3519 1.3519 1.4537 1.3905 1.3905 1.3427 1.4735 1.3857 1.0847 1.3856 1.0841 1.4153 1.0805 1.1061 1.3755 1.0804 1.0802 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 8 3 15 8 8 9 1 1 11 2 2 3 6 6 15 6 6 16 7 7 13 4 4 7 11 11 14 1 1 13 5 5 9 5 5 10 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 8 22 22 12 16 9 10 10 11 12 12 3 6 6 15 17 17 16 18 18 13 19 19 7 20 20 14 21 21 13 23 23 9 24 24 10 25 25 104.7168 119.6552 117.1788 123.0905 113.967 116.3666 120.1314 120.1326 119.736 114.0806 115.9823 129.9371 122.3509 120.6661 116.9768 117.9035 122.1058 119.9903 117.9042 123.2763 118.7984 104.5185 128.1594 127.322 121.9514 122.2129 115.8357 106.1229 127.6091 126.268 110.5612 115.6363 133.8026 124.0431 115.1752 120.7817 124.0465 115.1452 120.8071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 8 22 4 4 22 22 3 3 16 16 15 15 9 9 10 10 8 8 10 10 8 8 9 9 1 1 12 12 1 1 11 11 6 6 17 17 6 6 18 18 7 7 19 19 11 11 21 21 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 14 14 4 4 8 8 8 8 12 12 15 15 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 11 12 13 23 12 12 2 6 2 6 7 20 9 24 10 25 2 3 2 3 15 17 15 17 16 18 16 18 13 19 13 19 4 20 4 20 5 24 5 24 5 25 5 25 14 21 14 21 1 23 1 23 -0.0108 179.9881 0.0126 -179.9937 178.3383 1.4002 0.0077 -179.0969 176.7564 -2.3481 -179.9599 0.0417 -0.0035 -179.922 -0.004 -179.6068 -26.0538 153.0668 153.8838 -26.9957 179.9283 -0.3097 -0.0096 179.7525 -179.9349 -1.6259 0.0029 178.312 0.0048 179.9968 -179.994 -0.002 179.9956 -0.0058 -0.0056 179.9929 0.0102 179.9244 -179.7571 0.1571 0.0042 179.5856 -178.3826 1.1988 0.0033 179.993 -179.9888 0.0009 -0.0101 179.9978 -180.0 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6555 NPrTT= 34293 LenC2= 5563 LenP2D= 18630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.44D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01107 0.01134 0.01637 0.01800 0.01897 0.01956 0.01989 0.02001 0.02119 0.02225 0.02244 0.02254 0.02272 0.02281 0.02293 0.02311 0.02344 0.02363 0.02382 0.02623 0.03048 0.04678 0.12558 0.14539 0.15995 0.15999 0.16001 0.16005 0.16028 0.16070 0.16147 0.17113 0.21612 0.22046 0.22303 0.22550 0.22979 0.23928 0.24249 0.24956 0.25272 0.25939 0.31274 0.32986 0.34440 0.35391 0.35423 0.35446 0.35566 0.35924 0.35958 0.36015 0.37512 0.39762 0.42103 0.43509 0.45156 0.45289 0.46173 0.47298 0.47717 0.48718 0.50420 0.52937 0.53357 0.54266 0.57020 0.71451 0.84536 RFO step: Lambda=-1.21813271D-07. 1 2 3 0.00125929 0.00000119 0.00000000 0.00000050 0.00000025 0.00000025 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 R26 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 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 2.68202 2.64999 2.37910 2.61305 2.65836 1.94899 2.49601 2.58672 2.58059 2.85488 2.67792 2.68191 2.63725 2.72622 2.66619 2.06717 2.67192 2.07140 2.72222 2.05516 2.09339 2.62457 2.05613 2.05283 2.06991 2.07076 1.85819 2.10204 2.10361 2.07540 2.03519 2.03973 2.05366 2.17114 2.05774 1.90635 2.01758 2.35926 2.15931 2.13327 1.99039 2.07881 2.08331 2.12103 2.07557 2.13135 2.07528 1.86961 2.18181 2.23176 2.09916 2.16288 2.02114 1.86967 2.21347 2.20004 1.92096 2.01904 2.34318 2.15646 2.01881 2.10791 2.15779 2.02036 2.10501 -0.00025 -3.14081 0.00052 3.14140 3.08546 0.01477 -0.07189 3.09154 2.99994 -0.11982 3.13760 -0.00555 -0.00708 3.13235 0.01397 -3.11987 -0.40651 2.71361 2.69570 -0.46736 3.12778 -0.00454 0.02295 -3.10936 -3.11875 -0.02527 -0.01662 3.07686 -0.00009 -3.14040 3.14017 -0.00014 -3.13651 0.00652 0.00647 -3.13368 -0.01149 3.13238 3.12062 -0.01870 -0.00209 3.13140 -3.09714 0.03635 0.00041 -3.14113 3.14067 -0.00087 -0.00058 -3.14128 3.14096 0.00026 -0.00002 -0.00002 0.00005 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00010 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00017 0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00007 -0.00002 -0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00002 0.00002 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00008 0.00009 0.00023 -0.00002 0.00011 -0.00016 0.00003 0.00017 0.00001 -0.00018 0.00005 0.00001 -0.00005 -0.00003 0.00006 -0.00003 -0.00002 -0.00004 0.00007 -0.00009 0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00007 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00019 0.00015 -0.00037 -0.00016 0.00027 0.00015 0.00025 -0.00003 0.00036 0.00007 -0.00105 0.00038 0.00007 0.00011 -0.00020 0.00023 -0.00025 0.00003 -0.00044 -0.00016 -0.00010 -0.00017 0.00008 0.00002 -0.00001 0.00007 -0.00020 -0.00013 0.00005 -0.00004 0.00011 0.00002 0.00088 -0.00044 0.00082 -0.00050 -0.00002 -0.00006 0.00005 0.00001 0.00027 -0.00018 0.00020 -0.00025 -0.00027 -0.00006 -0.00019 0.00003 0.00040 0.00013 0.00019 -0.00008 0.00017 -0.00008 0.00004 0.00000 -0.00003 0.00000 -0.00004 0.00002 0.00006 0.00006 0.00004 0.00012 0.00016 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00010 0.00000 0.00012 -0.00010 -0.00021 -0.00001 -0.00019 0.00031 -0.00012 -0.00019 0.00000 0.00019 -0.00007 -0.00001 0.00008 0.00008 -0.00011 0.00003 0.00007 0.00007 -0.00014 0.00007 0.00007 -0.00013 -0.00003 0.00012 -0.00009 0.00000 -0.00005 0.00005 0.00002 0.00018 -0.00019 -0.00002 0.00009 -0.00007 -0.00001 0.00007 -0.00006 0.00019 0.00012 -0.00030 -0.00012 0.00009 -0.00018 0.00012 -0.00005 0.00039 0.00023 -0.00051 0.00012 -0.00007 -0.00004 0.00010 -0.00019 0.00063 0.00079 0.00089 0.00105 0.00010 0.00020 -0.00015 -0.00005 -0.00008 -0.00013 0.00018 0.00012 -0.00001 -0.00010 0.00008 -0.00001 0.00021 -0.00036 0.00012 -0.00045 0.00010 0.00007 -0.00001 -0.00004 -0.00016 0.00015 -0.00011 0.00020 -0.00018 -0.00003 -0.00009 0.00006 0.00030 0.00006 0.00015 -0.00008 0.00001 -0.00008 0.00006 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00003 0.00008 0.00013 -0.00003 0.00004 0.00001 0.00000 0.00003 0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00007 0.00016 -0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00005 -0.00005 -0.00001 0.00004 0.00003 -0.00007 -0.00002 0.00013 -0.00011 -0.00002 0.00010 -0.00009 -0.00003 -0.00002 0.00005 0.00006 0.00010 -0.00016 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00038 0.00027 -0.00067 -0.00027 0.00036 -0.00002 0.00037 -0.00008 0.00075 0.00030 -0.00156 0.00050 0.00000 0.00007 -0.00010 0.00004 0.00038 0.00082 0.00044 0.00088 0.00000 0.00003 -0.00007 -0.00003 -0.00008 -0.00007 -0.00002 0.00000 0.00004 -0.00013 0.00019 0.00001 0.00109 -0.00080 0.00094 -0.00095 0.00008 0.00001 0.00004 -0.00003 0.00011 -0.00004 0.00009 -0.00006 -0.00045 -0.00009 -0.00027 0.00009 0.00070 0.00020 0.00034 -0.00017 2.68203 2.64992 2.37917 2.61307 2.65837 1.94900 2.49598 2.58672 2.58063 2.85488 2.67795 2.68199 2.63738 2.72620 2.66623 2.06719 2.67192 2.07143 2.72226 2.05516 2.09340 2.62459 2.05614 2.05283 2.06992 2.07078 1.85820 2.10203 2.10366 2.07539 2.03522 2.03971 2.05359 2.17130 2.05766 1.90633 2.01759 2.35927 2.15928 2.13327 1.99043 2.07886 2.08326 2.12102 2.07562 2.13137 2.07522 1.86959 2.18194 2.23165 2.09915 2.16298 2.02106 1.86964 2.21345 2.20009 1.92102 2.01914 2.34302 2.15647 2.01884 2.10787 2.15780 2.02038 2.10497 0.00012 -3.14054 -0.00015 3.14113 3.08582 0.01475 -0.07152 3.09146 3.00069 -0.11952 3.13604 -0.00506 -0.00707 3.13241 0.01387 -3.11983 -0.40613 2.71444 2.69615 -0.46648 3.12777 -0.00451 0.02289 -3.10939 -3.11883 -0.02533 -0.01664 3.07685 -0.00005 -3.14053 3.14036 -0.00012 -3.13542 0.00572 0.00742 -3.13463 -0.01142 3.13239 3.12066 -0.01873 -0.00198 3.13136 -3.09705 0.03629 -0.00005 -3.14122 3.14040 -0.00078 0.00013 -3.14108 3.14130 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000018 0.004873 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.686446e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 15 16 7 14 8 4 8 22 12 15 16 8 9 10 11 12 15 17 16 18 13 19 20 14 21 23 24 25 1.4193 1.4023 1.259 1.3828 1.4067 1.0314 1.3208 1.3688 1.3656 1.5107 1.4171 1.4192 1.3956 1.4427 1.4109 1.0939 1.4139 1.0961 1.4405 1.0875 1.1078 1.3889 1.0881 1.0863 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 8 3 15 8 8 9 1 1 11 2 2 3 6 6 15 6 6 16 7 7 13 4 4 7 11 11 14 1 1 13 5 5 9 5 5 10 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 8 22 22 12 16 9 10 10 11 12 12 3 6 6 15 17 17 16 18 18 13 19 19 7 20 20 14 21 21 13 23 23 9 24 24 10 25 25 106.4662 120.4381 120.5282 118.9116 116.608 116.8682 117.6661 124.3973 117.8999 109.2256 115.5988 135.1756 123.7192 122.2274 114.0412 119.1071 119.3649 121.5258 118.9217 122.1171 118.905 107.1209 125.0087 127.8704 120.2732 123.9239 115.8029 107.1242 126.8228 126.053 110.0631 115.6826 134.2543 123.5563 115.669 120.7746 123.6324 115.7581 120.6081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 8 22 4 4 22 22 3 3 16 16 15 15 9 9 10 10 8 8 10 10 8 8 9 9 1 1 12 12 1 1 11 11 6 6 17 17 6 6 18 18 7 7 19 19 11 11 21 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 14 14 4 4 8 8 8 8 12 12 15 15 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 11 12 13 23 12 12 2 6 2 6 7 20 9 24 10 25 2 3 2 3 15 17 15 17 16 18 16 18 13 19 13 19 4 20 4 20 5 24 5 24 5 25 5 25 14 21 14 21 1 23 1 -0.0146 -179.9551 0.0298 179.9892 176.7839 0.8462 -4.1188 177.1322 171.8839 -6.865 179.7714 -0.3181 -0.4054 179.4702 0.8007 -178.7554 -23.2913 155.4786 154.4523 -26.7778 179.2085 -0.26 1.3151 -178.1534 -178.6913 -1.4477 -0.9525 176.2911 -0.0052 -179.9317 179.9187 -0.0078 -179.7088 0.3736 0.3709 -179.5467 -0.6586 179.472 178.7981 -1.0714 -0.1197 179.4158 -177.4529 2.0825 0.0232 -179.9736 179.947 -0.0499 -0.0331 -179.982 179.9638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 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5.873326 12.589485 0.000000 9.005221 5.818225 5.036422 6.371802 2.089547 3.441160 8.325052 4.769450 3.861433 2.185797 9.370923 6.901021 10.575561 10.346723 3.305798 1.095802 4.954673 2.501980 9.378816 6.485376 11.580744 4.457172 11.071920 4.173156 0.000000 2.0783328 0.1709196 0.1592409 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= 172 172 172 172 172 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 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= 6555 NPrTT= 34293 LenC2= 5516 LenP2D= 18351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.60D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.995704114323 -737.356095897151 0.639608217172 -737.873093357649 -0.516997460498 -738.204752684951 -0.331659327302 -738.225177186766 -0.020424501815 -738.241412944372 -0.016235757606 -738.244384017022 -0.002971072649 -738.244820879094 -0.000436862072 -738.244996449495 -0.000175570401 -738.245045988565 -0.000049539070 -738.245049443398 -0.000003454833 -738.245076939568 -0.000027496170 -738.245076617993 0.000000321575 -738.245077126071 -0.000000508078 -738.245077125931 0.000000000140 -738.245077154774 -0.000000028843 -738.245077156042 -0.000000001268 -738.245077156088 -0.000000000046 -738.245077156124 -0.000000000036 -738.245077156126 -0.000000000002 -738.245077156 20 7.361566761618e+02 -3.618665049293e+03 1.196154652613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22356317e+00 1.24074641e+00 2.49861554e-01 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008562988 0.040079258 0.006662112 -0.007147506 -0.027299243 -0.002686279 0.014284254 -0.004531406 -0.001299403 -0.005612479 -0.019422638 -0.004158540 0.010594558 0.006391883 0.000502627 -0.009489552 0.009480647 0.001575184 0.110985612 0.003321892 -0.000868433 -0.013447618 -0.005401087 0.000657806 0.001523728 -0.013332133 0.003753192 -0.000035001 0.011082393 -0.002742741 -0.016257475 -0.041217737 -0.006568920 -0.039757782 0.013522890 0.002758986 -0.022155549 -0.007449133 -0.000947203 -0.046639742 0.008061324 0.001953383 0.017782321 -0.003308801 0.004221515 0.013279798 0.016268600 -0.003244090 -0.004671378 -0.005087299 -0.000251156 -0.005525104 0.003056063 -0.003244924 0.004447368 -0.001517427 -0.000299002 -0.001806388 0.003683246 0.000662595 -0.004186095 -0.002440841 -0.000340944 0.010006161 0.011844825 0.003297538 -0.004385135 0.001244316 0.000268310 0.005500446 -0.004652007 0.002539621 0.001275546 0.007622414 -0.002201235 0.110985612 0.018000680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.268236755051 -738.268250899146 -0.000014144096 -738.268250356712 0.000000542434 -738.268251036630 -0.000000679918 -738.268251064067 -0.000000027436 -738.268251075410 -0.000000011344 -738.268251075821 -0.000000000411 -738.268251075874 -0.000000000053 -738.268251075868 0.000000000006 -738.268251075867 0.000000000002 -738.268251076 10 7.349101219575e+02 -3.578981703769e+03 1.177181643082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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= 15931 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 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 -18.846024 -18.753565 -14.082972 -14.059042 -14.015317 -10.023320 -9.979304 -9.972043 -9.967123 -9.954392 -9.953870 -9.951156 -9.941593 -9.931573 -9.926441 -9.924104 -1.033593 -0.981655 -0.936183 -0.880144 -0.805394 -0.757930 -0.745442 -0.711316 -0.707475 -0.632858 -0.597664 -0.586066 -0.563796 -0.560458 -0.528645 -0.506262 -0.489812 -0.472870 -0.453084 -0.441087 -0.422262 -0.417932 -0.406943 -0.401981 -0.397649 -0.381183 -0.372355 -0.371914 -0.365372 -0.340217 -0.337895 -0.333167 -0.275005 -0.267015 -0.260712 -0.257536 -0.252781 -0.222384 -0.215137 -0.201087 -0.111197 -0.084539 -0.067797 -0.023394 -0.010047 0.029378 0.035834 0.052057 0.073657 0.078754 0.092594 0.106433 0.117150 0.123691 0.132043 0.136973 0.138436 0.141593 0.145999 0.161611 0.171193 0.188335 0.202587 0.211118 0.227210 0.243447 0.247672 0.253074 0.262161 0.266020 0.270804 0.272955 0.280348 0.293295 0.307126 0.308968 0.315889 0.325734 0.327359 0.340784 0.344950 0.348189 0.352895 0.357947 0.369883 0.377505 0.379357 0.383744 0.393821 0.403116 0.413012 0.416669 0.419351 0.424795 0.435362 0.437111 0.455369 0.481746 0.496353 0.516899 0.548201 0.560790 0.566592 0.574898 0.578756 0.583906 0.601679 0.616770 0.623786 0.643995 0.647232 0.660600 0.693108 0.718483 0.734252 0.756736 0.784615 0.803231 0.815955 0.822537 0.840048 0.857600 0.884401 0.897956 0.915004 0.917631 0.935711 0.956931 0.999774 1.011583 1.040207 1.067611 1.087267 1.104261 1.131618 1.156247 1.166548 1.213728 1.276273 1.307027 1.326489 1.357223 1.468867 1.471357 1.672341 1.719128 22.271983 22.291347 22.416982 22.491366 22.494604 22.546603 22.581121 22.619060 22.647132 22.695796 22.698693 31.404436 31.490941 31.501838 41.492450 41.539167 29.115929 29.117284 22.044981 22.047212 22.046707 15.956744 15.955853 15.956761 15.953950 15.955586 15.954389 15.955594 15.954175 15.953787 15.955746 15.955168 2.489889 2.236539 2.417523 1.830377 1.993628 1.767597 1.797543 1.698938 1.818154 1.775648 1.655259 1.628770 1.600050 1.614870 1.590978 1.441367 1.409084 1.331161 1.492935 1.385277 1.649759 1.400257 1.515232 1.368857 1.550393 1.372217 1.398034 1.254913 2.132118 1.506950 2.238473 1.550900 1.440295 1.693438 1.396650 1.352214 1.835692 2.316319 1.975246 1.651651 1.783764 1.845148 1.435267 1.760827 2.071362 1.406160 1.698951 2.364217 1.899987 1.771512 1.268379 1.246464 1.522026 1.323064 1.634344 1.318302 1.802776 1.479651 1.548262 1.835591 1.799408 1.052038 1.191829 1.219064 2.071670 1.283065 1.364095 1.288896 1.562593 1.579774 1.251142 1.632517 1.547693 1.440277 2.060547 1.819797 1.631804 1.833632 1.699756 1.640670 1.512058 1.565645 1.677165 1.622024 1.668500 1.641726 1.758365 1.912262 1.974790 2.203571 2.277332 1.800158 2.072242 2.313105 2.305586 2.001672 2.120192 2.716919 2.417586 2.638492 1.983240 2.483573 2.396574 2.132047 2.248353 2.853606 2.647928 2.214224 2.751841 2.593530 2.353193 1.926900 2.288223 2.603305 2.483075 2.600832 2.686558 2.613285 2.720684 2.616180 2.593942 2.647372 2.750546 2.791007 2.823004 2.747093 2.863239 2.912160 2.705240 3.012763 2.789379 2.772788 2.835342 2.721692 2.750846 2.525224 2.704955 2.832960 3.063589 3.585349 2.755281 2.926280 3.770136 3.660637 5.139503 5.368761 57.412604 57.408844 57.402697 57.405102 57.406393 57.404288 57.394415 57.390759 57.397104 57.385380 57.383716 80.095752 80.069436 80.046578 105.843938 105.844900 7.349101219575D+02 PT1055.700S 2017-04-28T00:30:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C H H H H H H H H H -0.183165 -0.212988 -0.399474 0.126943 0.016740 0.304312 0.344189 0.179882 -0.286724 -0.319670 -0.351912 -0.391237 -0.265606 -0.194978 -0.341684 -0.350054 0.278232 0.227964 0.293694 0.208143 0.264729 0.283777 0.265123 0.253739 0.250024 0.00000 -10.02332 -9.97930 -9.97204 -9.96712 -9.95439 -9.95387 -9.95116 -9.94159 -9.93157 -9.92644 -9.92410 -1.03359 -0.98166 -0.93618 -0.88014 -0.80539 -0.75793 -0.74544 -0.71132 -0.70747 -0.63286 -0.59766 -0.58607 -0.56380 -0.56046 -0.52864 -0.50626 -0.48981 -0.47287 -0.45308 -0.44109 -0.42226 -0.41793 -0.40694 -0.40198 -0.39765 -0.38118 -0.37236 -0.37191 -0.36537 -0.34022 -0.33789 -0.33317 -0.27500 -0.26702 -0.26071 -0.25754 -0.25278 -0.22238 -0.21514 -0.20109 -0.11120 -0.08454 -0.06780 -0.02339 -0.01005 0.02938 0.03583 0.05206 0.07366 0.07875 0.09259 0.10643 0.11715 0.12369 0.13204 0.13697 0.13844 0.14159 0.14600 0.16161 0.17119 0.18834 0.20259 0.21112 0.22721 0.24345 0.24767 0.25307 0.26216 0.26602 0.27080 0.27296 0.28035 0.29329 0.30713 0.30897 0.31589 0.32573 0.32736 0.34078 0.34495 0.34819 0.35290 0.35795 0.36988 0.37751 0.37936 0.38374 0.39382 0.40312 0.41301 0.41667 0.41935 0.42479 0.43536 0.43711 0.45537 0.48175 0.49635 0.51690 0.54820 0.56079 0.56659 0.57490 0.57876 0.58391 0.60168 0.61677 0.62379 0.64400 0.64723 0.66060 0.69311 0.71848 0.73425 0.75674 0.78461 0.80323 0.81596 0.82254 0.84005 0.85760 0.88440 0.89796 0.91500 0.91763 0.93571 0.95693 0.99977 1.01158 1.04021 1.06761 1.08727 1.10426 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1.17178 0.11089 0.19143 0.45993 1.15991 0.83014 0.90520 0.76712 0.82843 1.15053 0.88026 -0.07359 0.20365 0.25890 1.15983 0.83029 0.89752 0.74487 1.13680 0.94798 0.81837 0.24893 -0.02057 0.23684 1.17440 0.81397 0.76069 0.43281 0.90587 0.90660 0.78090 -0.06899 -0.16111 0.17751 1.17443 0.81406 0.77641 0.31934 0.86189 0.80809 0.87027 -0.12275 -0.05343 0.20724 1.17450 0.81406 0.79042 0.22255 0.88693 0.85659 0.75386 0.10286 0.04473 0.16693 1.17439 0.81401 0.75619 0.56394 0.90870 0.94336 0.75998 -0.03265 0.18252 0.21211 1.17437 0.81404 0.75104 0.55559 0.92852 0.90242 0.78807 0.10873 0.05663 0.23166 1.17435 0.81422 0.75507 0.52334 0.89153 0.94012 0.79351 0.05370 0.16505 0.23249 1.17432 0.81418 0.76424 0.50834 0.89750 0.91575 0.80582 0.04304 0.20669 0.23302 1.17438 0.81424 0.75682 0.48265 0.92111 0.90517 0.79938 0.08711 0.05221 0.25341 1.17448 0.81417 0.77625 0.45926 0.77209 0.92148 0.84105 0.07165 0.09476 0.23228 1.17444 0.81418 0.77036 0.49682 0.94866 0.86662 0.76260 0.16726 0.11049 0.20994 1.17444 0.81417 0.76938 0.49443 0.88455 0.92852 0.76542 0.13765 0.14963 0.20835 0.50758 0.21975 0.51422 0.26141 0.50696 0.20737 0.50892 0.26584 0.50954 0.23142 0.49344 0.21555 0.50943 0.22657 0.51526 0.23625 0.51552 0.23954 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 O O N N N C C C C C C C C C C C H H H H H H H H H -0.244886 -0.214409 -0.401298 0.089452 -0.000865 0.277342 0.344447 0.186589 -0.282565 -0.311077 -0.343387 -0.362915 -0.246486 -0.157466 -0.321379 -0.326554 0.272670 0.224378 0.285669 0.225248 0.259040 0.291006 0.264008 0.248498 0.244940 0.00000 -1.29502008e+00 1.23708129e+00 1.97351298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2916 3.1443 0.5016 4.5797 -85.3329 -91.1522 -94.9022 -2.0617 1.5001 -2.6254 5.1296 -0.6898 -4.4397 -2.0617 1.5001 -2.6254 -254.3381 15.8784 -2.6054 -1.0320 -55.7103 4.3661 8.7520 -1.4559 -1.9239 -17.9943 -7355.8070 -663.1578 -138.4477 -339.9794 43.7715 39.2078 -5.8220 -5.2183 11.4606 -1279.8368 -1391.0781 -133.6721 -26.5484 -0.0690 -11.8900 0 -738.2682511 3.299E-9 3.099E-5 3.8137033,-0.5128666,-3.3008367,-1.5328588,1.1152898,-1.95192 C01 [X(C11H9N3O2)] -1.2950201 1.2370813 0.1973513 @ -0.000009515 -0.000004129 -0.000059729 -0.000005444 -0.000045510 -0.000010414 0.000009397 -0.000006752 -0.000028735 -0.000021075 -0.000001247 -0.000004343 0.000026714 -0.000023827 0.000001866 -0.000055806 -0.000005437 -0.000014906 0.000035464 0.000126332 -0.000004117 0.000011155 0.000026601 0.000033795 0.000005280 -0.000004269 -0.000002274 0.000050440 0.000017169 0.000005650 -0.000030808 -0.000089971 0.000004278 -0.000007494 -0.000031887 0.000115885 -0.000010009 0.000006005 -0.000046415 0.000048412 0.000019812 0.000063916 0.000023218 0.000018381 -0.000011879 -0.000035617 0.000013178 0.000013895 -0.000007690 -0.000006449 -0.000002197 -0.000003579 0.000010439 -0.000007914 -0.000014673 -0.000006125 0.000000370 -0.000010445 0.000008578 -0.000033020 0.000000468 -0.000006202 -0.000005018 0.000014197 0.000005113 -0.000010652 -0.000007285 -0.000011394 0.000006277 -0.000003153 -0.000008621 0.000003952 -0.000002151 0.000000210 -0.000008271 206.13659999999993 AuxInfo=1/0/N:13,11,9,10,15,16,14,12,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s1;s2s3s6;s6;s6;s7;s4s7;s11;s1s13;s5s9;s5s10;s9;s10;s11;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000023388 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:13,11,9,10,15,16,14,12,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s1;s2s3s6;s6;s6;s7;s4s7;s11;s1s13;s5s9;s5s10;s9;s10;s11;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4222.inp" -scrdir="/scratch/" chk=000023388-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 000023388 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000033 0.008924 0.002716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.907316e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.6216658802 178 420 178 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 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 0 206.13659999999993 AuxInfo=1/0/N:13,11,9,10,15,16,14,12,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s1;s2s3s6;s6;s6;s7;s4s7;s11;s1s13;s5s9;s5s10;s9;s10;s11;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.419614 0.000000 4.718379 2.351644 0.000000 3.642449 2.811038 1.382767 0.000000 9.665931 5.113493 5.147952 6.513277 0.000000 7.150871 2.428147 2.448035 3.744822 2.858548 0.000000 1.419266 5.088592 3.643717 2.397306 8.756751 6.086406 0.000000 6.011432 1.258966 1.406747 2.421133 4.367414 1.510739 4.817256 0.000000 8.392956 2.884473 3.698280 4.891830 2.449356 1.417096 7.267200 2.505709 0.000000 7.305833 3.695880 2.943163 4.302088 2.450064 1.419204 6.437332 2.592092 2.429907 0.000000 2.294860 5.360364 4.478826 3.102336 9.614540 6.822940 1.395574 5.409451 7.882752 7.369599 0.000000 2.421754 4.122878 2.300582 1.320833 7.344664 4.743049 1.442654 3.598036 5.979762 5.020691 2.623904 0.000000 2.287292 6.799762 5.797765 4.448589 10.944577 8.192418 2.281760 6.811603 9.285367 8.651018 1.440534 3.716407 0.000000 1.402314 7.303322 5.877860 4.657582 10.936884 8.325750 2.260327 7.077426 9.518373 8.583421 2.276458 3.599232 1.388862 0.000000 9.531385 4.281020 4.857168 6.142403 1.368833 2.438015 8.486929 3.804686 1.410887 2.767729 9.193121 7.137977 10.576547 10.721761 0.000000 8.634283 4.843143 4.336910 5.706445 1.365587 2.440119 7.821618 3.861451 2.766210 1.413918 8.778520 6.393782 10.050872 9.939969 2.329832 0.000000 8.572050 2.578241 4.006750 4.997603 3.435454 2.173725 7.354883 2.682701 1.093900 3.424039 7.799399 6.185634 9.221571 9.595198 2.191169 3.859780 0.000000 6.606940 4.064473 2.723914 3.966854 3.418187 2.206758 5.864824 2.873229 3.442887 1.096138 6.896612 4.461855 8.095075 7.913042 3.861345 2.167706 4.358403 0.000000 3.340843 4.797382 4.408546 3.053206 9.416462 6.568630 2.207224 5.084489 7.505844 7.286564 1.087543 3.045346 2.276255 3.333688 8.867470 8.692903 7.299379 6.942287 0.000000 2.553757 4.761860 2.577976 2.145912 7.178515 4.843483 2.167871 3.982153 6.148356 4.835188 3.524219 1.107772 4.384237 3.923060 7.158682 6.121043 6.517857 4.142274 4.094878 0.000000 3.335843 7.519066 6.740689 5.367703 11.880335 9.087660 3.335903 7.661607 10.124490 9.617585 2.266673 4.751410 1.088058 2.211685 11.449253 11.025380 9.983338 9.093883 2.760298 5.464170 0.000000 4.781096 3.250479 1.031360 2.103471 4.886258 2.569019 3.956739 2.108436 3.903306 2.584668 5.017137 2.515356 6.218064 6.070015 4.845557 3.912237 4.430523 2.149969 5.132818 2.322873 7.228781 0.000000 2.113517 8.343870 6.804231 5.646893 11.779047 9.246663 3.263935 8.055521 10.468182 9.411804 3.354616 4.504239 2.283580 1.086312 11.632136 10.735689 10.588256 8.684617 4.396147 4.641475 2.789148 6.894246 0.000000 10.501201 4.969167 5.825499 7.061365 2.091038 3.439211 9.420532 4.688448 2.184455 3.862544 10.058966 8.103106 11.457931 11.661406 1.095348 3.304192 2.543391 4.955282 9.668941 8.168543 12.296622 5.873327 12.589485 0.000000 9.005222 5.818226 5.036423 6.371803 2.089547 3.441161 8.325053 4.769451 3.861433 2.185797 9.370924 6.901021 10.575562 10.346723 3.305798 1.095802 4.954673 2.501980 9.378816 6.485377 11.580744 4.457173 11.071920 4.173157 0.000000 C11H9N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:13,11,9,10,15,16,14,12,6,7,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s1;s2s3s6;s6;s6;s7;s4s7;s11;s1s13;s5s9;s5s10;s9;s10;s11;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0783323 0.1709196 0.1592409 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= 6555 NPrTT= 34293 LenC2= 5516 LenP2D= 18351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.60D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -738.032322208783 -738.063341587327 -0.031019378544 -738.167372102702 -0.104030515375 -735.571826264237 2.595545838466 -737.967542636979 -2.395716372742 -738.240563930758 -0.273021293779 -738.261864683266 -0.021300752508 -738.266955546076 -0.005090862810 -738.268117227280 -0.001161681203 -738.268202325358 -0.000085098078 -738.268210384723 -0.000008059365 -738.268213032916 -0.000002648193 -738.268248804041 -0.000035771125 -738.268248588048 0.000000215992 -738.268248939143 -0.000000351095 -738.268248958657 -0.000000019514 -738.268248985368 -0.000000026711 -738.268248985842 -0.000000000474 -738.268248985874 -0.000000000032 -738.268248985887 -0.000000000014 -738.268248986 20 7.349101439868e+02 -3.578981711589e+03 1.177181652736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781559. 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= 15931 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= 8.76D-15 1.28D-09 XBig12= 1.13D+03 2.78D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 3.19D+02 5.85D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.93D+00 1.24D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 1.90D-03 5.84D-03. 66 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 3.31D-07 7.33D-05. 14 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 1.96D-11 4.04D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 2.37D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.553 -7.570 140.606 -4.184 1.399 63.491 593.872 -47.014 334.802 -6.400 -1.275 100.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.400S 2017-04-28T00:34:35.000+02:00 -18.84602 -18.75357 -14.08297 -14.05904 -14.01531 -10.02332 -9.97930 -9.97204 -9.96712 -9.95439 -9.95387 -9.95115 -9.94159 -9.93157 -9.92644 -9.92410 -1.03359 -0.98166 -0.93618 -0.88014 -0.80539 -0.75793 -0.74544 -0.71132 -0.70747 -0.63286 -0.59766 -0.58607 -0.56380 -0.56046 -0.52864 -0.50626 -0.48981 -0.47287 -0.45308 -0.44109 -0.42226 -0.41793 -0.40694 -0.40198 -0.39765 -0.38118 -0.37235 -0.37191 -0.36537 -0.34022 -0.33789 -0.33317 -0.27501 -0.26702 -0.26071 -0.25754 -0.25278 -0.22238 -0.21514 -0.20109 -0.11120 -0.08454 -0.06780 -0.02339 -0.01005 0.02938 0.03583 0.05206 0.07366 0.07875 0.09259 0.10643 0.11715 0.12369 0.13205 0.13697 0.13844 0.14159 0.14600 0.16161 0.17119 0.18834 0.20259 0.21112 0.22721 0.24345 0.24767 0.25308 0.26216 0.26601 0.27080 0.27295 0.28035 0.29329 0.30712 0.30897 0.31589 0.32574 0.32736 0.34079 0.34495 0.34819 0.35290 0.35796 0.36989 0.37751 0.37935 0.38374 0.39382 0.40312 0.41301 0.41667 0.41935 0.42479 0.43537 0.43711 0.45537 0.48174 0.49636 0.51690 0.54820 0.56079 0.56659 0.57490 0.57875 0.58391 0.60168 0.61677 0.62379 0.64399 0.64723 0.66060 0.69310 0.71849 0.73425 0.75674 0.78461 0.80323 0.81596 0.82254 0.84005 0.85760 0.88440 0.89796 0.91500 0.91763 0.93571 0.95694 0.99977 1.01158 1.04020 1.06762 1.08727 1.10427 1.13162 1.15625 1.16655 1.21373 1.27627 1.30703 1.32649 1.35722 1.46887 1.47136 1.67234 1.71913 22.27198 22.29135 22.41698 22.49137 22.49461 22.54660 22.58112 22.61906 22.64713 22.69580 22.69869 31.40444 31.49094 31.50184 41.49245 41.53917 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 O O N N N C C C C C C C C C C C H H H H H H H H H -0.244888 -0.214399 -0.401279 0.089457 -0.000871 0.277343 0.344456 0.186542 -0.282575 -0.311044 -0.343394 -0.362922 -0.246493 -0.157462 -0.321374 -0.326548 0.272666 0.224365 0.285671 0.225256 0.259045 0.291005 0.264010 0.248494 0.244938 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 O O N N N C C C C C C C C C C C -0.244888 -0.214399 -0.110275 0.089457 -0.000871 0.277343 0.344456 0.186542 -0.009909 -0.086679 -0.057723 -0.137665 0.012552 0.106547 -0.072879 -0.081610 0.00000 1.29707006e+00 -1.22824858e+00 2.35565962e-01 3.28552569e+02 -7.57016914e+00 1.40605535e+02 -4.18407137e+00 1.39943747e+00 6.34913187e+01 -3.1759 -0.0002 0.0004 0.0006 3.2424 9.6238 34.9210 36.2393 47.3157 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 34.9016 36.2301 47.3128 71.3943 118.9305 138.0282 185.2757 226.7513 238.2360 261.6969 353.4073 364.0386 372.9665 422.3208 472.4803 530.3289 584.6063 624.5477 649.9560 659.4726 667.4133 689.0209 732.7258 752.1050 759.7725 829.0935 836.7393 869.4630 875.9986 889.8323 893.0814 926.6401 931.3965 957.6871 965.7800 987.1566 1004.3172 1028.2302 1055.8674 1061.6241 1086.4419 1121.7918 1140.8849 1175.9928 1218.8246 1239.3876 1244.0760 1299.5599 1324.0706 1335.0755 1372.2906 1399.4145 1459.9157 1466.1120 1506.9167 1546.2796 1557.4409 1578.9193 1605.2069 1621.6472 2998.4150 3124.9330 3142.5673 3149.4624 3174.6819 3225.6698 3244.5709 3270.1389 3383.9546 5.7053 4.1773 6.1141 5.7183 6.0235 5.8389 5.9896 4.3436 7.6266 4.5284 5.7353 2.6981 5.7287 5.9121 6.4109 5.6899 3.1123 1.2971 3.6999 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