Gaussian 09 GINC-KIMIK2020 CBGUSER 000262440 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.1044 0 1 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,4,3,1,2/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.1,9.2,10.2,12.2/rA:16NN2N2N2NN1C3C3C3C3C3C2HHHH/rB:s1;;;;;;s2s3s7;s1s7;s4s5s7;s3s4;s6s9;s1;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14248.inp" -scrdir="/scratch/" chk=000262440.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 4 4 5 5 5 6 7 7 7 9 11 2 9 13 8 8 11 10 11 10 15 16 12 8 9 10 12 14 1.3521 1.3926 1.0158 1.3826 1.385 1.3401 1.3621 1.3896 1.3738 1.0035 1.0109 1.1563 1.4657 1.4092 1.4397 1.4158 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 9 1 8 10 10 10 15 8 8 9 2 2 3 1 1 7 4 4 5 3 3 4 1 1 1 2 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 13 13 8 11 11 15 16 16 9 10 10 3 7 7 7 12 12 5 7 7 4 14 14 113.4476 119.7814 126.771 105.9986 115.0538 118.5406 121.8707 120.1011 118.0282 105.4438 116.5016 138.0546 128.2362 109.1331 122.6307 105.977 124.2222 129.8009 118.1595 119.8603 121.9803 127.413 117.8357 114.7514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 6 6 12 12 9 9 5 5 -1 -2 178.6219 estimate D2E/DX2|estimate D2E/DX2 180.0004 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 9 13 2 2 13 13 1 1 11 11 8 8 11 11 10 10 15 15 16 16 9 9 10 10 8 8 10 10 8 8 9 9 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 2 2 9 9 9 9 8 8 8 8 11 11 10 10 11 11 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 8 8 7 12 7 12 3 7 2 7 4 14 5 7 3 14 4 7 4 7 2 3 2 3 1 12 1 12 4 5 4 5 0.0004 -179.9999 -0.0005 -179.9998 179.9998 0.0005 -179.9996 -0.0001 179.9981 -0.0014 0.003 179.9953 -179.9987 0.0011 -0.003 -179.9955 -179.9989 0.0013 -0.0006 179.9997 -0.0001 179.9994 -179.9997 -0.0001 0.0004 179.9997 179.9997 -0.001 0.0003 180.0 -179.9991 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3072 LenP2D= 11322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.41D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01528 0.01647 0.01676 0.01828 0.01848 0.01880 0.01881 0.01905 0.01913 0.02039 0.02039 0.02124 0.02203 0.07467 0.14522 0.15942 0.16002 0.16033 0.20993 0.23631 0.24699 0.24945 0.25000 0.25438 0.29017 0.33269 0.33546 0.38460 0.40850 0.43183 0.44770 0.45016 0.45772 0.46076 0.46871 0.48090 0.49835 0.50166 0.51216 0.52866 0.55256 1.12500 RFO step: Lambda=-3.10742272D-06. 1 2 0.00043221 0.00000022 0.00000019 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.59650 2.63335 1.92841 2.62394 2.60342 2.55390 2.57310 2.61325 2.59000 1.92327 1.92662 2.26749 2.73674 2.67990 2.72363 2.67525 2.06769 2.00933 2.06549 2.20836 1.80071 1.97336 2.06682 2.13613 2.05470 2.09236 1.84390 2.04282 2.39647 2.17707 1.94221 2.16391 1.82863 2.16152 2.29304 2.06206 2.07539 2.14573 2.24406 2.03389 2.00523 3.10868 3.14161 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -3.14158 0.00001 -0.00003 -3.14156 3.14158 -0.00001 0.00003 3.14156 -3.14158 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00015 -0.00023 0.00006 0.00023 -0.00013 0.00020 0.00004 -0.00033 -0.00001 0.00011 -0.00003 -0.00139 0.00000 0.00015 -0.00018 0.00016 -0.00010 -0.00006 -0.00001 0.00008 0.00010 -0.00026 -0.00004 0.00002 -0.00001 -0.00001 0.00007 0.00006 -0.00013 0.00009 -0.00018 0.00009 0.00008 -0.00003 -0.00005 -0.00007 -0.00007 0.00014 0.00022 -0.00022 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 -0.00008 0.00011 0.00008 0.00014 0.00003 -0.00013 -0.00001 -0.00018 -0.00007 -0.00027 -0.00007 -0.00019 -0.00006 -0.00004 0.00010 0.00041 -0.00036 -0.00005 -0.00049 -0.00008 0.00003 -0.00005 0.00001 0.00004 0.00001 0.00012 -0.00013 -0.00021 0.00025 -0.00004 -0.00019 0.00009 0.00009 -0.00011 -0.00008 0.00020 0.00005 -0.00013 0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00056 0.00017 0.00060 -0.00027 0.00042 0.00009 -0.00078 -0.00004 0.00028 -0.00004 -0.00101 -0.00007 0.00043 -0.00049 0.00038 -0.00035 -0.00041 -0.00009 0.00050 0.00057 -0.00116 -0.00022 0.00015 -0.00018 0.00003 0.00030 0.00027 -0.00057 0.00027 -0.00070 0.00044 0.00025 -0.00015 -0.00010 -0.00029 -0.00035 0.00064 0.00103 -0.00127 0.00025 -0.00023 -0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00008 -0.00010 0.00004 0.00002 -0.00007 0.00010 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00044 -0.00062 0.00010 0.00071 -0.00019 0.00055 0.00013 -0.00091 -0.00005 0.00009 -0.00011 -0.00128 -0.00014 0.00025 -0.00055 0.00034 -0.00025 0.00000 -0.00045 0.00045 0.00008 -0.00124 -0.00019 0.00010 -0.00016 0.00007 0.00031 0.00039 -0.00070 0.00006 -0.00046 0.00040 0.00006 -0.00006 -0.00001 -0.00040 -0.00044 0.00084 0.00108 -0.00140 0.00032 -0.00014 -0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00010 0.00003 0.00002 -0.00007 0.00010 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 2.59694 2.63273 1.92851 2.62465 2.60323 2.55445 2.57323 2.61233 2.58995 1.92336 1.92651 2.26620 2.73660 2.68014 2.72308 2.67559 2.06744 2.00933 2.06504 2.20881 1.80079 1.97212 2.06663 2.13622 2.05454 2.09242 1.84421 2.04321 2.39576 2.17713 1.94175 2.16430 1.82870 2.16146 2.29303 2.06166 2.07496 2.14657 2.24514 2.03248 2.00556 3.10854 3.14152 0.00000 3.14159 -0.00001 -3.14159 3.14159 0.00000 -3.14159 0.00001 3.14158 -0.00002 0.00004 3.14153 -3.14157 0.00001 -0.00004 -3.14153 3.14158 0.00000 -0.00001 -3.14159 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001388 0.000187 0.001651 0.000432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.097790e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 3 3 4 4 5 5 5 6 7 7 7 9 11 2 9 13 8 8 11 10 11 10 15 16 12 8 9 10 12 14 1.374 1.3935 1.0205 1.3885 1.3777 1.3515 1.3616 1.3829 1.3706 1.0178 1.0195 1.1999 1.4482 1.4181 1.4413 1.4157 1.0942 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 9 1 8 10 10 10 15 8 8 9 2 2 3 1 1 7 4 4 5 3 3 4 1 1 1 2 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 13 13 8 11 11 15 16 16 9 10 10 3 7 7 7 12 12 5 7 7 4 14 14 115.1262 118.3439 126.5299 103.1729 113.0655 118.4201 122.3911 117.7258 119.8831 105.6475 117.0451 137.3075 124.737 111.2803 123.9826 104.773 123.8457 131.3812 118.1475 118.9113 122.9412 128.5754 116.5333 114.8913 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 A25 6 12 9 5 -1 178.1145 -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 9 13 2 2 13 13 1 1 11 11 8 8 11 11 10 10 15 15 16 16 9 9 10 10 8 8 10 10 8 8 9 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 2 2 9 9 9 9 8 8 8 8 11 11 10 10 11 11 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 8 8 7 12 7 12 3 7 2 7 4 14 5 7 3 14 4 7 4 7 2 3 2 3 1 12 1 12 4 5 4 0.0001 180.0 0.0001 -180.0001 180.0002 -0.0001 -180.0002 -0.0003 180.0004 0.0005 -0.0015 180.0021 -180.0007 -0.0003 0.0015 -180.0021 180.0005 0.0002 0.0002 -180.0001 0.0003 180.0003 180.0005 0.0004 -0.0003 -180.0 -180.0004 -0.0002 -0.0005 179.9999 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.1044 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,4,3,1,2/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.1,9.2,10.2,12.2/rA:16NN2N2N2NN1C3C3C3C3C3C2HHHH/rB:s1;;;;;;s2s3s7;s1s7;s4s5s7;s3s4;s6s9;s1;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.352061 0.000000 3.539162 2.490059 0.000000 4.560947 4.143393 2.447352 0.000000 4.499663 4.781815 4.230044 2.347025 0.000000 3.556240 4.774010 6.090929 5.591976 3.880597 0.000000 2.237301 2.321293 2.501177 2.425028 2.460700 3.630506 0.000000 2.184082 1.382635 1.385034 2.774978 3.754358 4.830168 1.465700 0.000000 1.392589 2.294732 3.615399 3.812044 3.223198 2.571967 1.409212 2.287838 0.000000 3.673435 3.645931 2.857587 1.362068 1.373756 4.232535 1.439727 2.470696 2.660223 0.000000 4.436180 3.629928 1.340105 1.389571 3.614664 6.314915 2.742942 2.299173 4.108287 2.365316 0.000000 2.482240 3.639920 4.969860 4.712596 3.379483 1.156347 2.558258 3.684276 1.415805 3.388663 5.289711 0.000000 1.015822 2.055318 4.457356 5.575228 5.375997 3.704607 3.226078 3.145571 2.159824 4.650177 5.426663 2.819620 0.000000 5.482287 4.565538 2.097687 2.106694 4.453081 7.398942 3.846849 3.308824 5.212425 3.332559 1.105141 6.388323 6.454392 0.000000 4.370459 4.930266 4.861875 3.271005 1.003536 3.017548 2.691556 4.131503 2.992366 2.085693 4.443541 2.735694 5.124150 5.358013 0.000000 5.485124 5.675104 4.789272 2.544539 1.010866 4.741631 3.373277 4.544639 4.230051 2.074121 3.927430 4.348791 6.378056 4.570609 1.726938 0.000000 1.5565125 0.9233540 0.5795522 -14.01345 -10.02452 -10.01620 -9.99203 -9.98575 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15926 0.83097 0.84513 0.73103 0.96193 1.00082 1.11262 0.12845 0.19841 0.41059 1.16001 0.83004 0.90946 0.81187 0.80575 1.12516 0.90027 -0.07137 0.23512 0.27428 1.15975 0.83033 0.88929 0.73976 1.00551 1.05126 0.87299 0.08652 0.05449 0.28849 1.15973 0.83037 0.88447 0.73871 0.92693 1.11687 0.88987 -0.05015 0.25921 0.31547 1.15905 0.83133 0.82234 0.73779 0.99328 0.97945 1.18825 0.18023 0.20208 0.52184 1.16037 0.82961 0.94757 0.76267 1.04473 0.84243 0.84717 0.15392 0.18251 0.21615 1.17421 0.81394 0.75000 0.44925 0.89116 0.92225 0.84297 -0.01755 -0.01577 0.25723 1.17434 0.81410 0.77364 0.32141 0.89623 0.85461 0.82574 0.04727 0.15484 0.21872 1.17416 0.81413 0.74791 0.31319 0.91533 0.82087 0.90692 -0.05478 -0.08958 0.19791 1.17442 0.81404 0.77658 0.25597 0.88584 0.88525 0.77371 -0.00778 0.09299 0.16752 1.17449 0.81424 0.78349 0.48080 0.95715 0.84686 0.74273 0.15245 0.20065 0.20753 1.17447 0.81366 0.78020 0.23765 0.93902 0.83991 0.81675 0.16291 0.24767 0.20427 0.48564 0.14942 0.50934 0.24244 0.49664 0.15772 0.48840 0.16786 2.6738 -1.1919 0.0000 2.9275 -81.7802 -61.0991 -69.3151 9.2522 0.0003 0.0001 -11.0487 9.6324 1.4164 9.2522 0.0003 0.0001 -60.3717 -22.3835 0.0099 45.7002 11.9646 0.0057 0.0134 3.9884 0.0016 0.0012 -1690.4563 -732.1419 -68.7879 65.5394 0.0129 -5.2334 -0.0089 0.0062 -0.0165 -390.7805 -258.1438 -167.4965 -0.0076 0.0013 -12.3223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,4,3,1,2/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.1,9.2,10.2,12.2/rA:16NN2N2N2NN1C3C3C3C3C3C2HHHH/rB:s1;;;;;;s2s3s7;s1s7;s4s5s7;s3s4;s6s9;s1;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.374008 0.000000 3.504903 2.450715 0.000000 4.539335 4.139774 2.463630 0.000000 4.502529 4.812134 4.246292 2.343762 0.000000 3.596072 4.850982 6.144231 5.655117 3.958989 0.000000 2.227287 2.342004 2.495131 2.414305 2.470643 3.697225 0.000000 2.164595 1.388528 1.377671 2.759797 3.748109 4.873106 1.448219 0.000000 1.393507 2.335759 3.613001 3.809094 3.234408 2.615233 1.418141 2.283931 0.000000 3.664587 3.666428 2.877067 1.361627 1.370568 4.297103 1.441281 2.464300 2.663272 0.000000 4.398012 3.600953 1.351466 1.382870 3.603950 6.359932 2.716955 2.276694 4.092050 2.357684 0.000000 2.478612 3.674613 4.977394 4.733452 3.423798 1.199902 2.582565 3.683561 1.415683 3.414403 5.290063 0.000000 1.020473 2.064129 4.420774 5.558728 5.387433 3.734900 3.222305 3.129433 2.162438 4.647475 5.390962 2.812010 0.000000 5.428982 4.513736 2.084425 2.093625 4.436540 7.436060 3.810343 3.272767 5.184711 3.317178 1.094173 6.379418 6.402035 0.000000 4.393482 4.985721 4.894868 3.284435 1.017752 3.092833 2.722125 4.144962 3.017132 2.099703 4.449937 2.788124 5.154627 5.357527 0.000000 5.484571 5.687891 4.776700 2.505032 1.019521 4.849472 3.371995 4.518037 4.245288 2.053792 3.882060 4.413616 6.390238 4.516839 1.763290 0.000000 1.5489437 0.9152937 0.5753254 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3067 LenP2D= 11313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.42D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -558.658410095326 -558.622735846906 0.035674248420 -558.643836233247 -0.021100386341 -558.595588327556 0.048247905691 -558.789814002149 -0.194225674593 -558.791810342514 -0.001996340365 -558.795384989015 -0.003574646501 -558.796125040709 -0.000740051694 -558.796194409046 -0.000069368337 -558.796204783687 -0.000010374641 -558.796206563822 -0.000001780136 -558.796171742589 0.000034821233 -558.796171207113 0.000000535476 -558.796171949435 -0.000000742322 -558.796171930236 0.000000019200 -558.796171955617 -0.000000025381 -558.796171957273 -0.000000001656 -558.796171957301 -0.000000000028 -558.796171957300 0.000000000001 -558.796171957320 -0.000000000020 -558.796171957 20 5.565028619007e+02 -2.555118691871e+03 8.131175965207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05197125e+00 -4.68937314e-01 4.76682211e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.000842674 -0.016779295 -0.000001042 -0.024124401 0.019029050 0.000001649 0.002641944 0.018445689 -0.000002390 -0.000804993 0.001000788 -0.000003341 -0.006857539 0.004911490 0.000000936 0.086283078 -0.038336803 -0.000002562 -0.012110230 0.008063181 -0.000000176 0.010883604 -0.017235711 -0.000002253 0.008584843 -0.005982057 0.000001146 -0.000503653 -0.007370820 -0.000001506 0.003589944 -0.009515999 0.000012587 -0.083245873 0.039289606 0.000002131 0.001176579 0.003675425 0.000000055 0.006977218 0.003036039 -0.000005026 0.013565695 0.002757036 0.000000152 -0.006898890 -0.004987619 -0.000000361 0.086283078 0.020547705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.802529339057 -558.802541697479 -0.000012358421 -558.802531301034 0.000010396444 -558.802544871844 -0.000013570810 -558.802545348872 -0.000000477028 -558.802545433237 -0.000000084365 -558.802545447821 -0.000000014584 -558.802545450447 -0.000000002626 -558.802545450674 -0.000000000227 -558.802545450704 -0.000000000030 -558.802545450699 0.000000000005 -558.802545451 11 5.563086360600e+02 -2.551509394025e+03 8.114435226393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 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 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 -14.129449 -14.067933 -14.058598 -14.050806 -14.015036 -14.013834 -10.025038 -10.018712 -9.992237 -9.989624 -9.976936 -9.962906 -1.015378 -0.929312 -0.883019 -0.875463 -0.820617 -0.791391 -0.770673 -0.667610 -0.630513 -0.609170 -0.575990 -0.531865 -0.511212 -0.487549 -0.461440 -0.452688 -0.445586 -0.397719 -0.394766 -0.362971 -0.346305 -0.342364 -0.333398 -0.285473 -0.281638 -0.265620 -0.254528 -0.221502 -0.218969 -0.125019 -0.071714 -0.067155 -0.045866 0.020612 0.025530 0.035696 0.076854 0.089834 0.093803 0.103345 0.135927 0.151672 0.155441 0.186873 0.205415 0.214071 0.220311 0.228098 0.239895 0.248355 0.251831 0.259663 0.277357 0.289973 0.316644 0.320356 0.327649 0.330679 0.354046 0.370236 0.384870 0.390272 0.403046 0.408862 0.424098 0.424853 0.437107 0.466634 0.477080 0.486100 0.522630 0.526468 0.538981 0.563868 0.573563 0.582830 0.598107 0.608785 0.624592 0.648461 0.697385 0.699159 0.699620 0.735908 0.787394 0.800738 0.815386 0.829310 0.836498 0.934387 0.957626 0.982514 0.990257 1.027280 1.068310 1.089530 1.125064 1.167362 1.293753 1.301695 1.358143 1.406673 1.442908 1.503437 22.263312 22.458415 22.524493 22.551650 22.611059 22.693493 31.374360 31.422618 31.461903 31.472617 31.520563 31.539562 22.044967 22.047968 22.048016 22.045735 22.046001 22.045855 15.956591 15.954766 15.947890 15.952953 15.956399 15.951244 1.920224 1.837447 1.983172 2.187487 2.086939 2.034258 1.847431 1.806287 1.702842 1.708308 1.668847 1.625601 1.574626 1.674021 1.787732 1.187687 1.697180 1.496900 1.280118 1.344168 1.505832 2.017739 1.450605 1.995667 1.495728 1.588327 1.983950 1.772725 1.894088 1.949482 1.881959 1.764688 2.011969 1.316142 2.092827 1.489948 1.455036 2.235005 2.489717 1.868891 1.575556 1.956047 1.856392 1.772903 1.699507 1.969052 1.230633 1.393173 1.809820 1.513211 1.841925 1.261527 1.635652 1.367793 2.117233 1.429159 2.089629 1.355509 1.969700 2.651931 2.162443 2.470594 1.500127 2.172377 2.393064 1.674863 2.719259 2.018472 1.847905 1.978571 2.805819 1.906975 2.787390 1.974684 1.974428 2.768129 2.062923 1.913380 2.278843 2.404653 2.397872 2.044602 2.145100 2.707869 2.511052 2.744701 2.620107 3.749373 2.827298 2.426981 3.118264 3.050813 2.806616 2.990623 2.840628 3.002684 2.783129 2.757063 3.618679 3.562600 3.876794 3.915021 4.054832 4.132574 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15929 0.83096 0.84455 0.74330 0.95862 0.99719 1.10619 0.14543 0.19869 0.41398 1.16013 0.82990 0.91915 0.82854 0.79064 1.10672 0.89984 -0.05566 0.22785 0.27644 1.15980 0.83025 0.89400 0.75037 1.00236 1.04336 0.87110 0.08079 0.06432 0.28759 1.15972 0.83038 0.88466 0.73494 0.93078 1.11486 0.89159 -0.04945 0.25713 0.31536 1.15907 0.83133 0.82145 0.74525 0.98937 0.97570 1.18712 0.18584 0.20338 0.51889 1.16048 0.82956 0.95557 0.78758 1.02018 0.82446 0.84297 0.16376 0.19686 0.23205 1.17421 0.81394 0.75031 0.44040 0.88796 0.92099 0.85006 -0.02388 -0.01976 0.25512 1.17433 0.81404 0.77625 0.31923 0.90218 0.85925 0.82285 0.04243 0.14443 0.22024 1.17418 0.81413 0.74865 0.31315 0.91355 0.81948 0.90265 -0.06782 -0.09300 0.19868 1.17441 0.81404 0.77673 0.25370 0.88622 0.88708 0.77339 -0.00817 0.08868 0.16841 1.17449 0.81422 0.78439 0.47545 0.96185 0.84748 0.74069 0.15848 0.20086 0.20920 1.17452 0.81373 0.78281 0.27123 0.92840 0.82365 0.80322 0.14822 0.25414 0.21237 0.48462 0.15196 0.51448 0.23398 0.48853 0.16304 0.48403 0.17074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N N C C C C C C H H H H -0.398219 0.016457 0.016045 -0.069965 -0.617388 -0.013466 -0.049342 -0.075227 0.276350 0.185526 -0.367105 -0.212289 0.363425 0.251537 0.348436 0.345223 0.00000 1.00626019e+00 -5.30200661e-01 -3.05565701e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5577 -1.3476 -0.0001 2.8910 -82.5530 -60.9494 -69.5176 8.9091 0.0005 0.0003 -11.5463 10.0572 1.4891 8.9091 0.0005 0.0003 -63.3783 -23.1561 0.0088 44.3089 10.6129 0.0044 -0.8114 3.8560 0.0008 0.0010 -1722.8102 -733.2852 -69.1660 59.2364 0.0196 -3.2047 -0.0068 0.0088 -0.0155 -395.1444 -261.8023 -168.4148 -0.0062 0.0022 -12.0431 0 -558.8025455 7.942E-9 3.529E-4 -8.5844125,7.4773102,1.1071024,6.6236892,0.0003699,0.0001927 C01 [X(C6H4N6)] 1.0062602 -0.5302007 -0.0000306 @ 0.000290579 -0.000251380 0.000000119 0.000072446 0.000121523 0.000000253 -0.000107253 0.000373562 0.000001560 -0.000314985 0.000179655 0.000001356 -0.000179152 -0.000051965 -0.000000254 -0.001273900 0.000550836 0.000000810 -0.000271716 -0.000098123 0.000000200 -0.000419651 -0.000337404 -0.000000043 -0.000136785 0.000319701 -0.000000018 0.000300911 0.000171571 0.000001420 0.000425902 -0.000581803 -0.000006061 0.001416289 -0.000621631 -0.000001427 0.000006871 0.000078885 0.000000044 0.000073371 0.000125134 0.000002205 0.000107116 -0.000003877 -0.000000221 0.000009957 0.000025315 0.000000056 156.1044 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,4,3,1,2/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.1,9.2,10.2,12.2/rA:16NN2N2N2NN1C3C3C3C3C3C2HHHH/rB:s1;;;;;;s2s3s7;s1s7;s4s5s7;s3s4;s6s9;s1;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000262440 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.1044 0 1 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,4,3,1,2/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.1,9.2,10.2,12.2/rA:16NN2N2N2NN1C3C3C3C3C3C2HHHH/rB:s1;;;;;;s2s3s7;s1s7;s4s5s7;s3s4;s6s9;s1;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14648.inp" -scrdir="/scratch/" chk=000262440-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 000262440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001403 0.000355 0.001473 0.000520 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -2.428141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.9546844993 128 304 128 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,4,3,1,2/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.1,9.2,10.2,12.2/rA:16NN2N2N2NN1C3C3C3C3C3C2HHHH/rB:s1;;;;;;s2s3s7;s1s7;s4s5s7;s3s4;s6s9;s1;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.374009 0.000000 3.504903 2.450715 0.000000 4.539336 4.139774 2.463631 0.000000 4.502529 4.812134 4.246292 2.343761 0.000000 3.596071 4.850982 6.144231 5.655117 3.958988 0.000000 2.227287 2.342004 2.495132 2.414305 2.470643 3.697224 0.000000 2.164595 1.388528 1.377670 2.759797 3.748109 4.873105 1.448219 0.000000 1.393508 2.335760 3.613001 3.809094 3.234408 2.615232 1.418141 2.283931 0.000000 3.664587 3.666428 2.877067 1.361626 1.370568 4.297103 1.441282 2.464300 2.663272 0.000000 4.398013 3.600953 1.351467 1.382870 3.603950 6.359932 2.716956 2.276695 4.092050 2.357684 0.000000 2.478612 3.674613 4.977394 4.733451 3.423798 1.199902 2.582564 3.683561 1.415682 3.414403 5.290063 0.000000 1.020472 2.064129 4.420774 5.558728 5.387432 3.734899 3.222305 3.129433 2.162438 4.647475 5.390963 2.812010 0.000000 5.428982 4.513735 2.084425 2.093626 4.436540 7.436060 3.810343 3.272767 5.184711 3.317178 1.094172 6.379417 6.402035 0.000000 4.393482 4.985721 4.894868 3.284435 1.017752 3.092832 2.722125 4.144962 3.017132 2.099704 4.449937 2.788124 5.154626 5.357528 0.000000 5.484572 5.687891 4.776701 2.505032 1.019521 4.849472 3.371995 4.518036 4.245287 2.053792 3.882060 4.413616 6.390238 4.516840 1.763290 0.000000 C6H4N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.1044 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,4,3,1,2/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.1,9.2,10.2,12.2/rA:16NN2N2N2NN1C3C3C3C3C3C2HHHH/rB:s1;;;;;;s2s3s7;s1s7;s4s5s7;s3s4;s6s9;s1;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 1.5489436 0.9152938 0.5753255 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= 3240 NPrTT= 17284 LenC2= 3067 LenP2D= 11313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.42D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -558.670366353584 -558.630633649104 0.039732704479 -558.663950257988 -0.033316608884 -558.597274247085 0.066676010903 -558.795465294014 -0.198191046929 -558.797018114535 -0.001552820521 -558.801746722286 -0.004728607751 -558.802477687178 -0.000730964891 -558.802559390039 -0.000081702862 -558.802570284501 -0.000010894462 -558.802572201837 -0.000001917336 -558.802535643554 0.000036558284 -558.802534877491 0.000000766062 -558.802535839196 -0.000000961704 -558.802535823390 0.000000015806 -558.802535848932 -0.000000025542 -558.802535852260 -0.000000003328 -558.802535852345 -0.000000000085 -558.802535852372 -0.000000000027 -558.802535852372 0.000000000000 -558.802535852 20 5.563087162099e+02 -2.551509648800e+03 8.114437122387e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163181. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.99D-15 1.96D-09 XBig12= 4.94D+02 1.22D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.99D-15 1.96D-09 XBig12= 2.10D+02 3.32D+00. 48 vectors produced by pass 2 Test12= 6.99D-15 1.96D-09 XBig12= 1.20D+00 1.60D-01. 48 vectors produced by pass 3 Test12= 6.99D-15 1.96D-09 XBig12= 3.07D-03 1.18D-02. 44 vectors produced by pass 4 Test12= 6.99D-15 1.96D-09 XBig12= 1.26D-06 1.50D-04. 13 vectors produced by pass 5 Test12= 6.99D-15 1.96D-09 XBig12= 1.66D-10 1.78D-06. 2 vectors produced by pass 6 Test12= 6.99D-15 1.96D-09 XBig12= 2.43D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 251 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.468 12.433 121.888 0.002 0.003 42.149 363.641 82.796 333.784 0.006 0.011 62.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476S Wed Mar 7 13:35:50 2018 -14.12944 -14.06793 -14.05860 -14.05080 -14.01504 -14.01383 -10.02503 -10.01871 -9.99223 -9.98961 -9.97693 -9.96290 -1.01537 -0.92931 -0.88302 -0.87546 -0.82062 -0.79139 -0.77067 -0.66761 -0.63051 -0.60917 -0.57599 -0.53186 -0.51121 -0.48755 -0.46144 -0.45268 -0.44558 -0.39772 -0.39476 -0.36297 -0.34630 -0.34236 -0.33339 -0.28547 -0.28164 -0.26562 -0.25453 -0.22150 -0.21897 -0.12502 -0.07171 -0.06715 -0.04586 0.02061 0.02554 0.03570 0.07686 0.08984 0.09380 0.10335 0.13593 0.15167 0.15547 0.18687 0.20541 0.21411 0.22039 0.22809 0.23992 0.24835 0.25183 0.25976 0.27740 0.28997 0.31664 0.32036 0.32766 0.33065 0.35403 0.37026 0.38489 0.39029 0.40307 0.40888 0.42411 0.42482 0.43714 0.46666 0.47712 0.48611 0.52268 0.52647 0.53900 0.56388 0.57356 0.58286 0.59815 0.60880 0.62460 0.64847 0.69739 0.69918 0.69965 0.73591 0.78739 0.80073 0.81544 0.82932 0.83651 0.93440 0.95762 0.98252 0.99028 1.02727 1.06830 1.08961 1.12505 1.16741 1.29373 1.30169 1.35809 1.40665 1.44305 1.50344 22.26332 22.45842 22.52450 22.55166 22.61106 22.69350 31.37436 31.42262 31.46191 31.47262 31.52056 31.53956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N N C C C C C C H H H H -0.398171 0.016395 0.015896 -0.070023 -0.617368 -0.013492 -0.049437 -0.074990 0.276341 0.185520 -0.367016 -0.212270 0.363418 0.251548 0.348428 0.345222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N C C C C C C -0.034753 0.016395 0.015896 -0.070023 0.076281 -0.013492 -0.049437 -0.074990 0.276341 0.185520 -0.115468 -0.212270 0.00000 9.16615242e-01 6.73402593e-01 3.05554719e-05 1.54468161e+02 1.24329548e+01 1.21887719e+02 1.58448409e-03 3.06800136e-03 4.21487375e+01 0.0005 0.0006 0.0008 2.2583 3.2537 5.4706 89.0322 113.0638 184.2912 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 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 89.0271 113.0596 184.2902 203.2160 292.2077 302.3170 428.0748 474.9835 488.0822 496.9163 517.1484 551.4345 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