Gaussian 09 GINC-KIMIK2067 CBGUSER 000272194 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08979999999997 0 1 AuxInfo=1/0/N:11,10,9,12,8,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s6s7;s3;s8;s9s10;s4s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11327.inp" -scrdir="/scratch/" chk=000272194.chk nprocshared=4 mem=3GB #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 000272194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 2 3 3 3 4 4 5 6 7 8 9 9 10 10 11 12 6 6 5 7 9 7 12 12 8 8 10 11 13 11 14 15 16 1.2078 1.2243 1.3707 1.4634 1.3885 1.3502 1.4055 1.3633 1.4855 1.4273 1.3824 1.3762 1.0982 1.4224 1.1018 1.0932 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 1 1 2 3 3 4 6 6 7 3 3 11 8 8 11 9 9 10 4 4 5 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 7 9 9 12 12 2 8 8 4 8 8 7 10 10 11 13 13 11 14 14 10 15 15 5 16 16 109.2492 127.0632 123.6876 105.4402 104.3973 125.5714 119.2988 115.1298 107.3081 116.0774 136.6144 121.085 119.1196 119.7955 117.4366 118.0518 124.5116 121.4709 119.5367 118.9924 121.532 119.8283 118.6396 113.6052 122.0304 124.3644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 9 9 5 5 7 7 12 12 7 7 3 3 1 1 2 2 3 3 4 4 6 6 7 7 3 3 13 13 8 8 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 7 7 7 7 9 9 9 9 7 7 12 12 12 12 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 4 8 4 8 11 13 11 13 3 8 5 16 4 16 7 10 7 10 6 10 6 10 11 14 11 14 10 15 10 15 9 15 9 15 -0.0095 179.9887 0.0004 -179.9981 -179.998 0.0035 179.9999 0.0006 -0.0021 179.9986 0.0087 -179.9932 -0.0159 -179.9931 0.0158 179.9924 0.0104 -179.9905 179.9909 -0.0099 179.9956 -0.0035 -0.0023 179.9985 -179.9968 -0.0001 0.0023 179.999 0.0006 -179.998 179.9998 0.0012 -0.0007 179.9979 -179.9975 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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= 3063 LenP2D= 11267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00560 0.01392 0.01568 0.01579 0.01683 0.01900 0.01949 0.01955 0.01997 0.02092 0.02146 0.02223 0.09730 0.14989 0.15395 0.16012 0.16036 0.16487 0.22055 0.23017 0.24247 0.24874 0.25040 0.26356 0.29419 0.33156 0.33656 0.33934 0.34029 0.34444 0.35522 0.39333 0.41274 0.42290 0.45099 0.47349 0.48662 0.49099 0.50548 0.59296 0.75376 0.97098 RFO step: Lambda=-1.83200149D-06. 1 2 0.00090104 0.00000063 0.00000048 0.00000012 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 D33 D34 D35 D36 2.42640 2.44969 2.64106 2.72113 2.59558 2.57112 2.61489 2.58793 2.80288 2.70294 2.64497 2.63100 2.06167 2.69542 2.06567 2.06298 2.05478 1.91890 2.18500 2.17928 1.80831 1.76777 2.17428 2.06613 2.04277 1.89106 2.01626 2.37587 2.11813 2.06476 2.10030 2.06203 2.03787 2.18329 2.10939 2.05832 2.11548 2.09912 2.08220 2.10186 2.03874 2.14163 2.10282 0.00007 -3.14154 -0.00003 3.14156 3.14159 -0.00001 -3.14157 0.00002 0.00000 3.14159 -0.00004 3.14156 0.00009 3.14154 -0.00010 -3.14156 0.00010 -3.14150 3.14143 -0.00017 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00006 -0.00007 0.00008 -0.00015 -0.00004 0.00001 0.00017 -0.00023 -0.00016 0.00055 0.00007 0.00011 -0.00009 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00004 0.00006 0.00005 0.00018 -0.00024 -0.00004 0.00015 -0.00010 0.00039 -0.00009 -0.00030 0.00001 -0.00004 0.00003 0.00013 0.00001 -0.00014 0.00003 0.00006 -0.00009 -0.00008 -0.00004 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00003 -0.00006 0.00032 -0.00021 0.00008 0.00010 0.00005 0.00008 -0.00089 0.00032 0.00026 0.00002 -0.00007 -0.00004 -0.00005 0.00002 0.00002 -0.00017 0.00007 0.00010 0.00010 0.00017 0.00004 -0.00026 0.00023 0.00012 0.00025 -0.00037 -0.00005 0.00054 -0.00050 -0.00015 0.00016 -0.00001 0.00026 -0.00014 -0.00012 0.00004 0.00004 -0.00009 -0.00022 -0.00006 0.00028 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 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 0.00014 -0.00003 0.00016 -0.00047 -0.00014 -0.00005 0.00040 -0.00049 -0.00065 0.00137 0.00011 0.00018 -0.00024 -0.00013 0.00009 -0.00001 -0.00002 0.00032 -0.00025 -0.00008 0.00007 -0.00014 0.00009 0.00096 -0.00105 -0.00021 0.00066 -0.00045 0.00174 -0.00056 -0.00119 -0.00005 -0.00020 0.00025 0.00061 0.00016 -0.00077 0.00005 0.00045 -0.00050 -0.00005 -0.00042 0.00047 -0.00027 -0.00018 0.00008 0.00010 -0.00001 0.00001 -0.00009 -0.00007 0.00001 0.00003 0.00014 0.00012 -0.00035 0.00015 0.00039 -0.00010 -0.00007 -0.00006 0.00011 0.00012 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00011 -0.00009 0.00048 -0.00068 -0.00006 0.00005 0.00046 -0.00041 -0.00153 0.00169 0.00038 0.00020 -0.00030 -0.00017 0.00004 0.00001 0.00000 0.00016 -0.00018 0.00002 0.00016 0.00004 0.00013 0.00070 -0.00082 -0.00009 0.00091 -0.00082 0.00170 -0.00001 -0.00168 -0.00020 -0.00004 0.00024 0.00087 0.00002 -0.00089 0.00009 0.00050 -0.00059 -0.00027 -0.00048 0.00075 -0.00025 -0.00017 0.00008 0.00010 -0.00001 0.00001 -0.00008 -0.00007 0.00001 0.00003 0.00014 0.00011 -0.00033 0.00014 0.00037 -0.00009 -0.00006 -0.00005 0.00010 0.00011 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 2.42651 2.44960 2.64154 2.72045 2.59551 2.57117 2.61535 2.58752 2.80134 2.70463 2.64534 2.63120 2.06136 2.69525 2.06572 2.06300 2.05478 1.91906 2.18483 2.17930 1.80848 1.76780 2.17441 2.06683 2.04195 1.89097 2.01717 2.37505 2.11983 2.06475 2.09861 2.06183 2.03783 2.18353 2.11026 2.05833 2.11460 2.09921 2.08270 2.10127 2.03847 2.14114 2.10357 -0.00018 3.14147 0.00005 -3.14152 3.14158 0.00001 3.14153 -0.00005 0.00001 -3.14157 0.00010 -3.14151 -0.00024 -3.14151 0.00027 3.14154 0.00003 -3.14155 3.14153 -0.00006 3.14158 -0.00002 0.00001 -3.14159 -3.14158 0.00000 0.00001 -3.14159 -0.00001 -3.14159 3.14157 -0.00001 0.00000 3.14157 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000546 0.000108 0.004451 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896421e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 6 7 8 9 9 10 10 11 12 6 6 5 7 9 7 12 12 8 8 10 11 13 11 14 15 16 1.284 1.2963 1.3976 1.44 1.3735 1.3606 1.3837 1.3695 1.4832 1.4303 1.3997 1.3923 1.091 1.4264 1.0931 1.0917 1.0873 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 5 5 7 7 3 1 1 2 3 3 4 6 6 7 3 3 11 8 8 11 9 9 10 4 4 5 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 7 9 9 12 12 2 8 8 4 8 8 7 10 10 11 13 13 11 14 14 10 15 15 5 16 16 109.945 125.1916 124.8634 103.6087 101.2856 124.577 118.3806 117.0424 108.3495 115.523 136.1275 121.3597 118.3021 120.3381 118.1455 116.7612 125.0933 120.859 117.9328 121.2082 120.2709 119.3014 120.4277 116.8112 122.7061 120.4827 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 9 5 5 9 9 5 5 7 7 12 12 7 7 3 3 1 1 2 2 3 3 4 4 6 6 7 7 3 3 13 13 8 8 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 7 7 7 7 9 9 9 9 7 7 12 12 12 12 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 12 12 4 8 4 8 11 13 11 13 3 8 5 16 4 16 7 10 7 10 6 10 6 10 11 14 11 14 10 15 10 15 9 15 9 0.0042 180.0029 -0.0015 -180.0016 179.9999 -0.0003 180.0013 0.0011 -0.0002 -180.0004 -0.002 -180.0018 0.0053 -180.003 -0.006 180.0021 0.0056 -179.9947 179.9904 -0.0098 180.0001 0.0004 -0.0001 -179.9998 -179.9997 0.0002 0.0 -180.0001 0.0007 -180.0 180.0009 0.0002 -0.0006 180.0001 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08979999999997 AuxInfo=1/0/N:11,10,9,12,8,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s6s7;s3;s8;s9s10;s4s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.162858 0.000000 4.271553 4.742918 0.000000 2.931733 4.398674 2.267277 0.000000 5.003865 5.883061 1.370667 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-0.00005 0.00001 0.08314 0.00000 -0.00001 -0.02378 -0.02922 0.00003 -0.05335 -0.00004 -0.00001 0.00007 -0.00019 0.23788 0.00015 -0.16435 0.34025 -0.26160 0.03830 -0.52611 -0.28265 0.10310 0.61937 -0.25410 0.75777 0.60937 0.00012 0.16782 0.02237 -0.00975 -1.91938 0.32095 -0.00003 0.44838 0.50488 -0.00215 1.96547 -0.54099 0.01380 -1.64841 -0.40424 0.23854 0.00046 0.02404 0.01922 0.45547 -0.00242 1.30393 -0.98678 0.00560 -0.00037 0.19121 0.23030 -0.22262 -0.57591 0.00461 -0.24017 0.00047 0.00027 -0.35082 -0.00239 -1.34671 0.92262 -0.67505 0.01722 -0.74865 -0.91172 -0.25896 -1.19891 0.33646 -1.45383 -0.83886 -1.66074 0.20578 -3.13411 -0.27783 1.00132 -0.88292 -0.92122 0.01245 1.69823 0.14648 0.09118 -0.11500 -0.01844 0.04721 -0.03478 0.01495 -0.01635 0.01111 -0.02416 -0.07250 -0.09078 0.00630 0.00623 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13262 0.85887 0.98776 0.90627 1.38886 0.92760 1.02753 0.41106 0.15234 0.33511 1.13260 0.85894 0.98084 0.91272 1.06608 1.22901 1.05505 0.25226 0.34699 0.36042 1.15936 0.83081 0.84967 0.70951 0.95460 1.00355 1.08159 0.11574 0.12398 0.39743 1.15987 0.83018 0.89568 0.77489 0.96826 1.05324 0.87198 0.02756 0.19831 0.29269 1.16002 0.83009 0.90740 0.82562 1.00962 0.90694 0.92138 0.17200 0.00705 0.29938 1.15948 0.83053 0.90106 0.55477 1.00966 0.98471 0.99427 0.15809 0.06609 0.29145 1.17439 0.81393 0.77605 0.30381 0.86197 0.85006 0.85058 -0.08413 0.05740 0.20486 1.17432 0.81393 0.76434 0.37345 0.82054 0.91810 0.86042 -0.03605 -0.11728 0.21688 1.17440 0.81421 0.76850 0.47720 0.99443 0.81372 0.77785 0.10523 0.06723 0.18927 1.17438 0.81407 0.75837 0.54967 0.96451 0.92000 0.73203 0.10399 0.03823 0.20590 1.17432 0.81418 0.75134 0.52835 0.90040 0.95652 0.78605 -0.10127 0.12703 0.24413 1.17449 0.81414 0.79525 0.46619 0.85988 0.90999 0.78472 0.12934 0.12413 0.21903 0.50361 0.20792 0.50046 0.20244 0.50972 0.24259 0.50769 0.21514 -3.1124 -4.8855 -0.0005 5.7927 -78.0966 -61.8002 -67.7648 -4.5192 -0.0017 0.0005 -8.8760 7.4203 1.4557 -4.5192 -0.0017 0.0005 -26.3340 -33.1176 0.0281 -24.7788 -0.3026 0.0063 5.7554 5.7726 0.0054 -0.0012 -1595.5757 -752.4472 -65.2967 -24.2754 -0.0736 -38.8090 -0.0058 -0.0509 -0.0131 -306.7160 -239.5292 -161.4145 -0.0049 -0.0097 4.0555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:11,10,9,12,8,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s6s7;s3;s8;s9s10;s4s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.284360 0.000000 4.270741 4.798817 0.000000 2.912691 4.481378 2.271171 0.000000 5.024588 5.979949 1.397591 2.345140 0.000000 1.283995 1.296319 3.814664 3.199440 4.864179 0.000000 2.839376 3.685169 1.439961 1.360580 2.323733 2.540450 0.000000 2.378875 2.372490 2.427801 2.588983 3.633123 1.483218 1.430334 0.000000 5.094043 5.022348 1.373520 3.590167 2.460166 4.328365 2.494228 2.846103 0.000000 3.630556 2.737300 2.759261 3.788043 4.148956 2.475384 2.455057 1.399658 2.444381 0.000000 4.834616 4.163531 2.372568 4.180312 3.695563 3.799607 2.853755 2.457957 1.392265 1.426355 0.000000 4.295098 5.725213 2.139590 1.383740 1.369475 4.478888 2.156820 3.583480 3.480843 4.510030 4.472465 0.000000 6.147753 6.100895 2.103870 4.366662 2.675491 5.417298 3.445501 3.934319 1.090987 3.465979 2.207978 3.941240 0.000000 3.913890 2.346129 3.852339 4.707195 5.240864 2.636964 3.432177 2.141802 3.439335 1.093108 2.201165 5.546679 4.389762 0.000000 5.789266 4.800712 3.362565 5.268975 4.598205 4.666453 3.945433 3.444768 2.148925 2.191684 1.091684 5.495252 2.554448 2.545641 0.000000 4.995794 6.649641 3.184531 2.173250 2.137414 5.372040 3.202521 4.611922 4.484197 5.591571 5.541693 1.087343 4.812495 6.618580 6.546968 0.000000 1.6559506 0.8795378 0.5744342 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 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= 3063 LenP2D= 11246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.26D-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 -599.327413167470 -599.419394226782 -0.091981059312 -599.579764785489 -0.160370558706 -599.356283598750 0.223481186738 -599.598765159672 -0.242481560922 -599.618051408777 -0.019286249105 -599.619382353128 -0.001330944351 -599.620019265375 -0.000636912248 -599.620045058084 -0.000025792709 -599.620048108983 -0.000003050899 -599.620057778600 -0.000009669617 -599.620057692994 0.000000085606 -599.620057867527 -0.000000174533 -599.620057879435 -0.000000011909 -599.620057892770 -0.000000013335 -599.620057893946 -0.000000001176 -599.620057894134 -0.000000000188 -599.620057894144 -0.000000000010 -599.620057894142 0.000000000002 -599.620057894 19 5.976271426463e+02 -2.728232977379e+03 8.672377928632e+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= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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. -1.22449584e+00 -1.92211409e+00 -1.94256368e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 -0.006744359 0.104910235 -0.000006844 0.080030889 -0.053265401 -0.000002201 0.015824473 -0.003516349 0.000001172 -0.006777201 0.011937695 0.000027874 -0.024392337 0.000038696 0.000025482 -0.057023539 -0.047739992 0.000026636 -0.013481115 -0.002651951 -0.000008614 -0.013626013 0.006666178 -0.000015830 -0.015717042 0.011668701 -0.000005386 0.009735670 -0.013302858 -0.000005664 0.007953053 -0.011159757 0.000001692 0.029443066 -0.011539580 -0.000046416 0.003154069 0.004703856 -0.000000065 -0.003886509 0.005289242 0.000001431 -0.002065850 0.000611152 0.000001556 -0.002427255 -0.002649866 0.000005177 0.104910235 0.024675038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.635952007144 -599.635972648465 -0.000020641321 -599.635963668651 0.000008979813 -599.635973012240 -0.000009343589 -599.635976399099 -0.000003386858 -599.635976532475 -0.000000133377 -599.635976539622 -0.000000007147 -599.635976543131 -0.000000003509 -599.635976543199 -0.000000000068 -599.635976543215 -0.000000000016 -599.635976543210 0.000000000005 -599.635976543 11 5.971670641052e+02 -2.717268374070e+03 8.621038684210e+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= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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 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 -18.810288 -18.807429 -14.223566 -14.140127 -14.065046 -14.028467 -10.021378 -10.009087 -10.006253 -9.981353 -9.972014 -9.967324 -1.120205 -1.034794 -0.964363 -0.886685 -0.850875 -0.783622 -0.752000 -0.687123 -0.623788 -0.616161 -0.581922 -0.516585 -0.499806 -0.496461 -0.484307 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13280 0.85875 0.99766 0.93255 1.38572 0.87123 1.01769 0.43405 0.17003 0.35348 1.13277 0.85882 0.99068 0.93459 1.01574 1.21811 1.05028 0.26474 0.37175 0.37707 1.15935 0.83081 0.85015 0.70738 0.95812 1.00936 1.07744 0.11386 0.12270 0.39757 1.15990 0.83013 0.89993 0.77538 0.96923 1.04425 0.87636 0.01432 0.19501 0.28966 1.16014 0.82996 0.91606 0.84295 0.97824 0.89675 0.92936 0.16122 0.01673 0.30729 1.15965 0.83048 0.89373 0.64769 0.98021 0.95942 0.97233 0.14719 0.06597 0.31195 1.17437 0.81395 0.77561 0.29916 0.86177 0.85369 0.85117 -0.08883 0.04978 0.20124 1.17434 0.81399 0.76325 0.38196 0.81444 0.91255 0.85882 -0.06087 -0.12043 0.21724 1.17439 0.81422 0.77072 0.47382 0.99625 0.82104 0.77020 0.10803 0.07107 0.18655 1.17440 0.81407 0.76043 0.55186 0.96919 0.91193 0.72594 0.10519 0.04098 0.20616 1.17434 0.81420 0.75160 0.53637 0.89365 0.95625 0.78270 -0.09630 0.12768 0.24512 1.17447 0.81410 0.79655 0.45634 0.87464 0.91185 0.77814 0.13606 0.12608 0.21622 0.50665 0.20186 0.50286 0.19511 0.50961 0.23900 0.50936 0.21512 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C H H H H -0.153956 -0.214541 -0.226747 -0.054167 -0.038690 0.031377 0.208082 0.244717 -0.186300 -0.260157 -0.185593 -0.284451 0.291490 0.302030 0.251388 0.275520 0.00000 -1.35320578e+00 -2.02053172e+00 -2.61950132e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4395 -5.1357 -0.0007 6.1811 -79.1102 -62.0174 -68.0193 -4.5996 -0.0013 0.0005 -9.3945 7.6982 1.6963 -4.5996 -0.0013 0.0005 -30.8025 -34.5778 0.0269 -24.7398 -2.0648 0.0033 4.7788 5.6208 0.0048 -0.0008 -1620.7364 -761.6396 -65.6138 -27.1556 -0.0747 -35.3894 -0.0053 -0.0551 -0.0132 -314.2877 -243.6004 -162.7724 -0.0053 -0.0124 3.4905 0 -599.6359765 4.725E-9 1.976E-4 -6.9846002,5.7234233,1.2611769,-3.4196859,-0.0009662,0.0003626 C01 [X(C6H4N4O2)] -1.3532058 -2.0205317 -0.000262 @ 0.000049310 0.000060996 -0.000011682 -0.000123587 -0.000055543 -0.000012232 0.000120585 0.000062457 0.000004997 0.000171245 -0.000008009 -0.000008273 0.000111948 0.000217137 -0.000011124 -0.000059741 -0.000089444 0.000033941 -0.000720461 -0.000211512 -0.000000994 0.000902204 0.000222645 -0.000008537 -0.000138054 0.000017944 0.000000600 -0.000163747 0.000029539 -0.000001523 0.000081020 -0.000089849 0.000001468 -0.000417629 -0.000199778 0.000016157 0.000066158 0.000067063 -0.000000431 -0.000016085 -0.000067980 -0.000000047 0.000077383 0.000003476 -0.000000111 0.000059450 0.000040858 -0.000002208 160.08979999999997 AuxInfo=1/0/N:11,10,9,12,8,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s6s7;s3;s8;s9s10;s4s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000272194 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:11,10,9,12,8,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s6s7;s3;s8;s9s10;s4s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11795.inp" -scrdir="/scratch/" chk=000272194-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 000272194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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| 0.000884 0.000194 0.004045 0.001034 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.926368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.3614833159 128 304 128 42 42 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 0 160.08979999999997 AuxInfo=1/0/N:11,10,9,12,8,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s6s7;s3;s8;s9s10;s4s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.284359 0.000000 4.270741 4.798816 0.000000 2.912692 4.481377 2.271172 0.000000 5.024588 5.979949 1.397591 2.345140 0.000000 1.283994 1.296319 3.814664 3.199441 4.864179 0.000000 2.839376 3.685169 1.439962 1.360581 2.323734 2.540450 0.000000 2.378875 2.372490 2.427801 2.588983 3.633122 1.483219 1.430333 0.000000 5.094043 5.022348 1.373520 3.590167 2.460166 4.328365 2.494228 2.846103 0.000000 3.630556 2.737300 2.759261 3.788043 4.148956 2.475385 2.455056 1.399658 2.444381 0.000000 4.834616 4.163531 2.372567 4.180312 3.695562 3.799607 2.853755 2.457956 1.392266 1.426354 0.000000 4.295098 5.725213 2.139590 1.383741 1.369475 4.478888 2.156820 3.583480 3.480843 4.510030 4.472464 0.000000 6.147752 6.100895 2.103870 4.366662 2.675491 5.417298 3.445501 3.934318 1.090986 3.465978 2.207977 3.941240 0.000000 3.913890 2.346129 3.852338 4.707195 5.240863 2.636965 3.432177 2.141802 3.439335 1.093108 2.201165 5.546679 4.389762 0.000000 5.789266 4.800712 3.362565 5.268975 4.598205 4.666453 3.945433 3.444768 2.148926 2.191684 1.091684 5.495252 2.554447 2.545640 0.000000 4.995795 6.649641 3.184531 2.173250 2.137414 5.372040 3.202521 4.611922 4.484197 5.591571 5.541692 1.087343 4.812495 6.618580 6.546968 0.000000 C6H4N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:11,10,9,12,8,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s6s7;s3;s8;s9s10;s4s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 1.6559507 0.8795378 0.5744342 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= 3063 LenP2D= 11246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.26D-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 -599.322396503862 -599.414059276789 -0.091662772927 -599.596048177960 -0.181988901171 -599.296171376477 0.299876801483 -599.601250421465 -0.305079044987 -599.525574399793 0.075676021672 -599.634755475353 -0.109181075561 -599.635809214170 -0.001053738817 -599.635963937349 -0.000154723179 -599.635976745235 -0.000012807886 -599.635977670989 -0.000000925755 -599.635967415278 0.000010255711 -599.635967406370 0.000000008907 -599.635967468497 -0.000000062127 -599.635967456869 0.000000011628 -599.635967597721 -0.000000140853 -599.635967598965 -0.000000001243 -599.635967599064 -0.000000000099 -599.635967599089 -0.000000000025 -599.635967599093 -0.000000000004 -599.635967599 20 5.971670997964e+02 -2.717268400820e+03 8.621038501086e+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= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163167. 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= 7.08D-15 1.96D-09 XBig12= 4.78D+02 1.38D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 3.78D+02 4.83D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 1.49D+00 1.32D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 2.24D-03 6.14D-03. 45 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 6.50D-07 1.13D-04. 14 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 5.62D-11 9.70D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 1.73D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.322 8.831 127.670 -0.008 0.001 38.149 320.919 38.246 345.337 -0.022 0.002 56.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.100S 2018-03-14T22:44:29.000+01:00 -18.81029 -18.80743 -14.22357 -14.14013 -14.06505 -14.02847 -10.02138 -10.00909 -10.00625 -9.98135 -9.97201 -9.96733 -1.12021 -1.03479 -0.96436 -0.88668 -0.85087 -0.78362 -0.75200 -0.68712 -0.62379 -0.61616 -0.58192 -0.51659 -0.49981 -0.49646 -0.48431 -0.48295 -0.46080 -0.44718 -0.41587 -0.40962 -0.39119 -0.35573 -0.33752 -0.30436 -0.27879 -0.27396 -0.26692 -0.25510 -0.24906 -0.23650 -0.15490 -0.09463 -0.08330 -0.02866 0.02725 0.04462 0.06019 0.07807 0.09101 0.10727 0.11403 0.12296 0.13608 0.16595 0.17409 0.18453 0.20551 0.21207 0.21428 0.22721 0.25948 0.26920 0.27155 0.28215 0.28611 0.30939 0.31519 0.31826 0.33389 0.34441 0.35645 0.35737 0.39471 0.40637 0.42926 0.43748 0.44444 0.50707 0.50888 0.51375 0.51473 0.52708 0.54119 0.54660 0.56803 0.58278 0.58494 0.63497 0.64968 0.67199 0.68096 0.73118 0.73353 0.75493 0.77201 0.81189 0.85373 0.85786 0.89411 0.91912 0.96517 0.97135 0.99006 1.04137 1.09999 1.13633 1.21140 1.25173 1.33276 1.36857 1.38814 1.49632 1.55306 1.73555 22.24058 22.43392 22.45524 22.54503 22.60802 22.67247 31.33058 31.37518 31.43752 31.52264 41.44066 41.54384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C H H H H -0.153955 -0.214537 -0.226673 -0.054153 -0.038689 0.031369 0.208008 0.244764 -0.186351 -0.260179 -0.185569 -0.284468 0.291485 0.302039 0.251387 0.275521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.153955 -0.214537 -0.226673 -0.054153 -0.038689 0.031369 0.208008 0.244764 0.105135 0.041860 0.065818 -0.008947 0.00000 -1.40476046e+00 1.98503176e+00 2.61813908e-04 1.35322099e+02 8.83059734e+00 1.27669980e+02 -7.97805095e-03 1.27280459e-03 3.81492648e+01 -7.1228 -4.6149 -0.9990 -0.0007 -0.0007 -0.0006 24.6549 123.3907 190.8553 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 24.4907 123.3901 190.8553 221.0307 257.8344 360.8589 385.6325 463.8900 478.2052 563.5865 602.6281 636.2063 643.2885 690.4979 733.0249 741.7962 800.4746 845.0175 879.3280 900.0305 931.7419 932.2183 975.1769 1054.0226 1091.5847 1139.0904 1169.0689 1181.2660 1205.8546 1215.0735 1286.4957 1332.6164 1370.3014 1379.0873 1440.4143 1503.1893 1533.2379 1625.1352 3179.4898 3192.9885 3212.8146 3252.9516 12.9076 8.8820 10.1290 4.6757 4.9630 10.3231 9.9009 5.3042 7.2589 3.5270 8.2310 4.2844 6.0472 9.1023 11.7823 3.4940 1.6627 5.9876 1.3744 10.7293 1.3506 7.7845 1.3480 2.3517 2.6528 2.9042 2.5086 1.7868 4.9164 4.5615 2.9528 2.1868 2.6401 7.7556 3.2571 5.4313 6.5964 8.2122 1.0895 1.0924 1.1006 1.0989 0.0046 0.0797 0.2174 0.1346 0.1944 0.7920 0.8675 0.6725 0.9780 0.6600 1.7612 1.0217 1.4744 2.5570 3.7301 1.1328 0.6277 2.5190 0.6261 5.1208 0.6908 3.9858 0.7553 1.5393 1.8624 2.2202 2.0200 1.4690 4.2120 3.9679 2.8794 2.2881 2.9209 8.6906 3.9816 7.2307 9.1365 12.7787 6.4890 6.5619 6.6932 6.8513 0.4460 0.2846 0.7956 1.6773 0.0923 0.2374 1.7213 9.9470 2.1266 4.2605 5.3047 5.3974 0.2557 7.0108 25.7289 35.8769 44.4403 5.5700 20.6261 0.1301 0.0588 11.1251 3.3862 1.5728 35.7232 5.9175 139.6293 55.6841 162.8660 31.1894 50.7614 15.5338 14.1665 108.3891 2.9533 28.8237 30.3690 29.1580 2.9388 6.0307 0.4338 0.4827 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.61 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 -0.29 0.00 0.00 0.19 0.00 0.00 0.25 0.00 0.00 0.14 0.00 0.00 -0.38 0.00 0.00 0.32 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 -0.26 0.00 0.00 0.20 0.00 0.00 -0.29 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.49 0.00 0.00 -0.34 0.00 0.00 -0.11 0.00 0.00 -0.03 0.49 0.03 0.00 -0.05 0.30 0.00 -0.03 0.01 0.00 -0.28 -0.09 0.00 -0.12 0.15 0.00 0.13 0.02 0.00 -0.09 -0.14 0.00 -0.03 -0.20 0.00 0.06 0.00 0.00 0.01 -0.20 0.00 0.10 -0.09 0.00 -0.28 0.09 0.00 0.09 0.06 0.00 0.05 -0.27 0.00 0.20 -0.09 0.00 -0.39 0.16 0.00 0.00 0.00 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