Gaussian 09 GINC-KIMIK2026 CBGUSER 000167000 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:16,14,15,11,13,12,7,8,10,9,5,6,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24OO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s9;s7;s5s10;s8;s11;s13s14;s1;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17339.inp" -scrdir="/scratch/" chk=000167000.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 6 7 7 7 8 9 10 11 11 12 13 13 14 14 15 16 16 16 10 16 5 6 6 8 12 9 8 9 11 13 10 12 14 17 18 15 19 15 20 21 22 23 24 1.3626 1.4261 1.2795 1.2509 1.2509 1.3958 1.3815 1.4282 1.4145 1.4002 1.4036 1.4014 1.3904 1.3885 1.3966 1.0755 1.0798 1.394 1.0867 1.3941 1.0868 1.0862 1.0954 1.0955 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 2 2 8 3 3 4 8 8 9 5 5 7 6 6 7 1 1 9 7 7 14 5 5 10 8 8 15 11 11 15 13 13 14 1 1 1 22 22 23 1 5 5 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 16 16 16 16 8 12 12 4 9 9 9 11 11 7 13 13 7 10 10 9 12 12 14 17 17 10 18 18 15 19 19 15 20 20 14 21 21 22 23 24 23 24 24 117.02 121.7271 118.6391 119.6338 122.6777 118.662 118.6603 119.0926 118.7762 122.1312 119.9705 119.7494 120.28 121.3168 118.2554 120.4277 121.638 118.7491 119.6129 120.5534 130.1279 109.3186 121.2624 111.9385 126.7991 120.0315 121.5962 118.3724 120.2459 120.1188 119.6353 120.113 119.9655 119.9215 111.64 111.63 107.1056 112.3462 106.869 106.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 16 16 10 10 10 2 2 12 12 2 2 8 8 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 6 6 7 7 1 1 9 9 7 7 17 17 8 8 19 19 11 11 20 20 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 16 16 16 8 8 8 8 12 12 12 12 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 9 12 22 23 24 7 13 7 13 10 18 10 18 7 10 7 10 5 13 5 13 6 10 6 10 14 17 14 17 15 19 15 19 1 12 1 12 5 18 5 18 15 20 15 20 14 21 14 21 13 21 13 21 179.9997 -0.0002 63.3424 -63.3367 -179.9953 179.984 -0.0254 0.0047 179.9953 -179.9799 0.021 0.0001 -179.999 0.0036 179.985 179.9844 -0.0343 -0.0094 -179.9999 179.9999 0.0094 179.9904 0.0095 -0.0193 179.9998 -0.0094 179.9873 -179.9998 -0.0031 180.0 0.0096 -0.0095 -179.9999 0.0139 -179.9863 179.9954 -0.0048 179.9998 -0.0013 -0.0001 179.9989 0.0096 179.9987 -179.9878 0.0014 0.0095 -179.9953 -179.9998 -0.0046 -0.0095 179.9953 -179.9987 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5824 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.31D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01263 0.01347 0.01833 0.01853 0.01899 0.01935 0.02025 0.02046 0.02086 0.02097 0.02101 0.02120 0.02150 0.02153 0.02168 0.02175 0.02186 0.02221 0.09484 0.09885 0.10867 0.11819 0.14599 0.15977 0.16000 0.16000 0.16004 0.16078 0.16156 0.21394 0.22071 0.23044 0.23701 0.24473 0.24912 0.24998 0.25064 0.25404 0.27225 0.31126 0.34192 0.34210 0.34366 0.35177 0.35216 0.35312 0.35777 0.36252 0.37148 0.40019 0.41330 0.42073 0.43693 0.44205 0.45220 0.45969 0.46399 0.46875 0.47623 0.49007 0.54159 0.64075 0.69404 0.76416 0.81279 0.91228 RFO step: Lambda=-2.88065006D-07. 1 2 0.00069785 0.00000072 0.00000109 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.60823 2.79094 2.50360 2.46224 2.44283 2.70002 2.58327 2.77740 2.73040 2.75639 2.72076 2.68064 2.70648 2.67723 2.64478 2.05444 2.05621 2.63844 2.06420 2.68933 2.06975 2.06807 2.08964 2.08964 2.07542 2.08303 2.09914 2.09540 2.08865 2.11894 2.07899 2.08526 2.08098 2.00725 2.19495 2.09600 2.03522 2.15196 2.12970 2.08957 2.06391 2.10730 2.08231 2.09357 2.12154 2.06598 2.09566 2.14325 1.99087 2.14907 2.08532 2.05340 2.14446 2.12241 2.07132 2.08945 2.07788 2.10104 2.10426 1.94124 1.94121 1.80932 1.93072 1.91897 1.91896 -3.14122 0.00008 1.08021 -1.08032 3.14155 -3.14154 0.00009 0.00004 -3.14151 -3.14156 0.00006 0.00004 -3.14153 -0.00297 3.13861 3.13868 -0.00293 -0.00012 3.14143 -3.14147 0.00009 -3.14149 0.00011 -0.00017 3.14143 -0.00003 -3.14150 -3.14136 0.00035 3.14150 -0.00006 -0.00006 3.14157 -0.00031 3.14158 3.14127 -0.00003 -3.14135 0.00021 -0.00005 3.14152 -0.00005 3.14159 3.14142 -0.00013 -0.00002 -3.14159 3.14153 -0.00003 0.00008 -3.14154 -3.14156 0.00000 0.00006 0.00006 -0.00004 0.00022 0.00010 -0.00002 0.00013 -0.00008 0.00005 0.00013 0.00001 0.00001 0.00008 0.00000 0.00005 0.00002 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 0.00000 0.00000 -0.00001 0.00006 0.00002 -0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00012 -0.00010 -0.00002 -0.00010 0.00011 0.00000 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00024 0.00002 0.00017 0.00004 -0.00002 0.00002 -0.00014 0.00001 0.00012 0.00007 0.00004 0.00019 0.00009 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00035 0.00001 0.00000 -0.00001 -0.00009 0.00006 0.00005 0.00007 -0.00006 -0.00001 0.00000 -0.00006 0.00006 0.00010 -0.00003 -0.00008 -0.00006 0.00012 -0.00005 0.00002 -0.00004 0.00002 0.00007 -0.00012 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00007 0.00011 -0.00001 -0.00001 0.00003 0.00001 0.00005 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00017 -0.00017 -0.00030 -0.00030 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00010 -0.00006 0.00026 0.00009 -0.00004 0.00023 -0.00027 0.00005 0.00016 -0.00002 0.00000 0.00013 -0.00011 0.00006 0.00006 0.00004 0.00002 0.00002 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00021 0.00002 0.00003 -0.00005 0.00019 -0.00008 -0.00011 0.00007 0.00006 -0.00013 0.00001 0.00004 -0.00005 0.00019 -0.00007 -0.00012 -0.00014 0.00009 0.00006 -0.00004 0.00027 -0.00023 0.00003 -0.00008 0.00004 0.00003 0.00006 -0.00009 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00006 -0.00008 -0.00010 0.00008 0.00008 0.00007 0.00025 0.00006 -0.00004 -0.00005 -0.00003 0.00003 0.00005 0.00003 0.00005 0.00003 0.00004 0.00003 0.00004 -0.00192 -0.00192 -0.00193 -0.00193 -0.00008 -0.00011 0.00008 0.00005 0.00008 0.00008 -0.00010 -0.00010 -0.00002 0.00006 0.00015 0.00023 -0.00006 -0.00004 -0.00004 -0.00001 -0.00021 -0.00002 -0.00021 -0.00003 0.00015 0.00014 -0.00003 -0.00004 -0.00003 0.00000 -0.00011 -0.00008 -0.00002 0.00000 -0.00004 -0.00002 0.00005 0.00003 0.00002 0.00000 0.00005 0.00034 -0.00004 0.00043 0.00013 -0.00006 0.00026 -0.00040 0.00006 0.00028 0.00005 0.00004 0.00031 -0.00002 0.00007 0.00007 0.00002 0.00001 0.00001 0.00012 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00014 0.00003 0.00003 -0.00006 0.00010 -0.00003 -0.00007 0.00014 0.00000 -0.00013 0.00001 -0.00002 0.00001 0.00030 -0.00010 -0.00019 -0.00021 0.00020 0.00001 -0.00002 0.00023 -0.00021 0.00010 -0.00020 0.00010 0.00002 0.00007 -0.00009 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00007 -0.00010 -0.00017 0.00019 0.00007 0.00006 0.00028 0.00007 0.00001 -0.00011 -0.00004 0.00003 0.00006 0.00003 0.00005 0.00003 0.00004 0.00004 0.00005 -0.00209 -0.00210 -0.00223 -0.00224 -0.00009 -0.00012 0.00009 0.00006 0.00009 0.00009 -0.00011 -0.00011 -0.00002 0.00007 0.00017 0.00026 -0.00007 -0.00004 -0.00004 -0.00001 -0.00024 -0.00003 -0.00024 -0.00003 0.00017 0.00016 -0.00004 -0.00005 -0.00004 0.00000 -0.00013 -0.00009 -0.00002 0.00000 -0.00005 -0.00002 0.00006 0.00003 0.00002 0.00000 2.60828 2.79127 2.50355 2.46267 2.44296 2.69996 2.58353 2.77700 2.73046 2.75667 2.72081 2.68068 2.70680 2.67720 2.64484 2.05451 2.05622 2.63845 2.06421 2.68944 2.06976 2.06807 2.08962 2.08961 2.07545 2.08317 2.09916 2.09543 2.08859 2.11904 2.07896 2.08519 2.08112 2.00725 2.19482 2.09601 2.03520 2.15197 2.13000 2.08947 2.06372 2.10710 2.08251 2.09358 2.12152 2.06621 2.09545 2.14335 1.99066 2.14917 2.08534 2.05347 2.14438 2.12244 2.07129 2.08945 2.07785 2.10105 2.10428 1.94117 1.94111 1.80915 1.93091 1.91904 1.91902 -3.14094 0.00015 1.08022 -1.08043 3.14152 -3.14150 0.00015 0.00007 -3.14146 -3.14153 0.00010 0.00008 -3.14147 -0.00507 3.13651 3.13645 -0.00516 -0.00021 3.14132 -3.14138 0.00015 -3.14141 0.00020 -0.00029 3.14132 -0.00005 -3.14143 -3.14119 0.00061 3.14143 -0.00010 -0.00010 3.14156 -0.00055 3.14155 3.14103 -0.00006 -3.14118 0.00037 -0.00009 3.14146 -0.00008 3.14159 3.14129 -0.00022 -0.00004 -3.14158 3.14148 -0.00006 0.00013 -3.14151 -3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000041 0.005203 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.926740e-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 1 1 2 3 4 5 5 6 7 7 7 8 9 10 11 11 12 13 13 14 14 15 16 16 16 10 16 5 6 6 8 12 9 8 9 11 13 10 12 14 17 18 15 19 15 20 21 22 23 24 1.3802 1.4769 1.3248 1.303 1.2927 1.4288 1.367 1.4697 1.4449 1.4586 1.4398 1.4185 1.4322 1.4167 1.3996 1.0872 1.0881 1.3962 1.0923 1.4231 1.0953 1.0944 1.1058 1.1058 1.0983 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 2 2 8 3 3 4 8 8 9 5 5 7 6 6 7 1 1 9 7 7 14 5 5 10 8 8 15 11 11 15 13 13 14 1 1 1 22 22 23 1 5 5 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 16 16 16 16 8 12 12 4 9 9 9 11 11 7 13 13 7 10 10 9 12 12 14 17 17 10 18 18 15 19 19 15 20 20 14 21 21 22 23 24 23 24 24 119.3491 120.2717 120.0573 119.6709 121.4064 119.1171 119.4765 119.2314 115.0071 125.7615 120.0922 116.6096 123.2982 122.0231 119.7234 118.2536 120.7396 119.3076 119.9528 121.5554 118.3721 120.0725 122.7992 114.0682 123.1326 119.4801 117.6513 122.8687 121.6053 118.6782 119.7165 119.0539 120.3809 120.5652 111.2248 111.2229 103.6663 110.622 109.9491 109.9483 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 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 16 16 10 10 10 2 2 12 12 2 2 8 8 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 6 6 7 7 1 1 9 9 7 7 17 17 8 8 19 19 11 11 20 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 16 16 16 8 8 8 8 12 12 12 12 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 9 12 22 23 24 7 13 7 13 10 18 10 18 7 10 7 10 5 13 5 13 6 10 6 10 14 17 14 17 15 19 15 19 1 12 1 12 5 18 5 18 15 20 15 20 14 21 14 21 13 21 13 -179.9784 0.0049 61.8915 -61.8977 179.9978 -179.9968 0.0052 0.0025 -179.9954 -179.9982 0.0032 0.0024 -179.9962 -0.1704 179.829 179.833 -0.1676 -0.0069 179.991 -179.9929 0.0049 -179.9943 0.0063 -0.0099 179.9907 -0.0018 -179.9948 -179.9867 0.0202 179.9945 -0.0034 -0.0034 179.9987 -0.0178 179.999 179.9815 -0.0016 -179.9862 0.0122 -0.0028 179.9956 -0.0028 179.9998 179.9901 -0.0073 -0.0014 -179.9997 179.9963 -0.002 0.0045 -179.9972 -179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:16,14,15,11,13,12,7,8,10,9,5,6,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24OO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s9;s7;s5s10;s8;s11;s13s14;s1;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656358 0.000000 4.033571 6.228682 0.000000 2.390981 6.163849 2.195271 0.000000 3.642178 1.279465 4.964408 4.922603 0.000000 2.782989 5.498685 1.250922 1.250892 4.220313 0.000000 3.677647 3.613214 2.757720 3.585635 2.433509 2.465585 0.000000 4.154455 2.337475 4.169641 4.732494 1.395850 3.747446 1.414521 0.000000 2.403638 4.071584 2.306135 2.306088 2.792681 1.428168 1.400223 2.426429 0.000000 1.362572 3.564897 3.551088 2.689354 2.414051 2.419316 2.421970 2.792425 1.390428 0.000000 4.856930 4.762289 2.522770 4.138704 3.704230 2.889243 1.403623 2.425403 2.453853 3.718637 0.000000 2.367396 2.289120 4.706288 4.077620 1.381531 3.695139 2.785693 2.400843 2.401933 1.388521 4.188905 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85927 0.95313 0.88355 1.00612 1.15564 1.28583 0.17336 0.28314 0.45147 1.13266 0.85898 0.97665 0.96184 1.30476 0.91563 1.09856 0.41954 0.22019 0.39531 1.13261 0.85893 0.97914 0.91746 1.22477 1.05611 1.06410 0.33398 0.27417 0.38605 1.13268 0.85885 0.98729 0.91893 0.89506 1.38644 1.04126 0.16832 0.41974 0.36311 1.15937 0.83071 0.86775 0.65427 1.03421 0.97957 1.01340 0.14256 0.01796 0.34419 1.15950 0.83053 0.89379 0.58643 0.97604 1.00206 0.99887 0.05482 0.17304 0.30360 1.17422 0.81375 0.75750 0.40463 0.92921 0.93864 0.80010 -0.12768 -0.11807 0.21000 1.17421 0.81381 0.75945 0.32086 0.92217 0.85513 0.86310 -0.04856 -0.06617 0.20445 1.17411 0.81384 0.75108 0.33323 0.93307 0.82092 0.91143 -0.08005 -0.00852 0.22343 1.17432 0.81386 0.77428 0.28304 0.80284 0.97130 0.81760 -0.04544 -0.08273 0.18920 1.17431 0.81395 0.75465 0.54492 0.92273 0.97825 0.74104 -0.02940 0.16203 0.22084 1.17418 0.81408 0.75161 0.48660 0.81361 0.97364 0.87303 0.10934 0.14978 0.24556 1.17433 0.81403 0.75331 0.53309 0.91090 0.97131 0.75422 0.07470 0.17339 0.21905 1.17440 0.81400 0.75698 0.55215 0.94473 0.94125 0.72984 0.07151 0.07883 0.23415 1.17438 0.81409 0.75743 0.52794 0.95337 0.92397 0.74741 0.13113 -0.06836 0.23405 1.17426 0.81428 0.74930 0.69023 0.91339 0.78415 0.97705 0.18798 0.09950 0.17243 0.50934 0.17533 0.51007 0.17568 0.51085 0.19338 0.51942 0.23520 0.51877 0.23725 0.51524 0.25299 0.51521 0.25305 0.51387 0.21426 0.9913 -3.2602 0.0004 3.4076 -76.5781 -104.1687 -91.6270 21.4311 -0.0024 -0.0033 14.2132 -13.3774 -0.8358 21.4311 -0.0024 -0.0033 27.9104 9.0731 -0.0014 0.5611 -37.7130 0.0055 -8.2067 2.3930 -0.0014 -0.0030 -2158.9350 -1813.1939 -96.0903 129.9015 -0.0236 105.2863 -0.0368 0.0001 -0.0004 -636.5325 -458.7969 -279.7070 -0.0054 -0.0071 -19.9988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:16,14,15,11,13,12,7,8,10,9,5,6,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24OO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s9;s7;s5s10;s8;s11;s13s14;s1;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744940 0.000000 4.169987 6.433590 0.000000 2.510149 6.372529 2.263664 0.000000 3.682371 1.324847 5.128259 5.081584 0.000000 2.867819 5.667337 1.302961 1.292689 4.342890 0.000000 3.755662 3.700179 2.878885 3.724162 2.489824 2.561489 0.000000 4.221522 2.388537 4.320443 4.892343 1.428788 3.866434 1.444864 0.000000 2.444792 4.198513 2.391968 2.387665 2.873780 1.469738 1.458618 2.504705 0.000000 1.380215 3.645963 3.686745 2.818425 2.444180 2.509721 2.481248 2.842171 1.432209 0.000000 5.018130 4.821265 2.736907 4.370835 3.758853 3.080360 1.439765 2.432969 2.579747 3.843547 0.000000 2.413799 2.331985 4.857891 4.234470 1.367010 3.807410 2.830614 2.417407 2.466676 1.416727 4.264524 0.000000 5.636191 2.734836 5.287983 6.198766 2.422664 5.078973 2.519981 1.418533 3.829360 4.258304 2.834772 3.680284 0.000000 6.228315 4.983248 4.066985 5.767886 4.213177 4.478801 2.478044 2.785423 3.846390 4.954400 1.399556 5.062460 2.429929 0.000000 6.505386 4.131026 5.190679 6.569458 3.708472 5.329405 2.898869 2.431246 4.355223 5.139979 2.464076 4.845749 1.396200 1.423130 0.000000 1.476899 4.907654 5.646866 3.883020 4.162162 4.344694 4.945751 5.078975 3.792841 2.466662 6.303862 2.798054 6.431551 7.412248 7.484271 0.000000 5.205934 5.799936 1.990788 4.012501 4.652681 2.756311 2.177718 3.424188 2.817975 4.228933 1.087163 4.935701 3.921826 2.159990 3.445535 6.603292 0.000000 2.702930 2.479071 5.843537 4.934072 2.065405 4.713268 3.916456 3.366824 3.473551 2.208215 5.347081 1.088097 4.488069 6.092496 5.751939 2.469019 6.021385 0.000000 6.161681 2.325157 6.318343 7.047139 2.584085 6.001635 3.481796 2.154908 4.659565 4.821557 3.925840 3.949102 1.092327 3.443150 2.190422 6.746104 5.013002 4.541308 0.000000 7.157135 6.051983 4.459079 6.410945 5.308416 5.123456 3.458527 3.880660 4.727600 5.935370 2.151648 6.135012 3.421651 1.095264 2.184086 8.401871 2.470015 7.175638 4.356624 0.000000 7.575297 4.776140 6.187906 7.652226 4.587470 6.402034 3.993174 3.429076 5.449554 6.203079 3.451965 5.810620 2.166230 2.192470 1.094373 8.507558 4.344064 6.652474 2.542637 2.522587 0.000000 2.141610 4.660519 6.131792 4.515555 4.076629 4.857634 5.158848 5.112691 4.156414 2.804066 6.543238 2.800427 6.393594 7.562654 7.515275 1.105792 6.931500 2.281683 6.606700 8.579267 8.498364 0.000000 2.141584 4.660609 6.133055 4.514256 4.076767 4.857805 5.159165 5.112955 4.156613 2.804077 6.543566 2.800420 6.393867 7.562972 7.515581 1.105789 6.931866 2.281474 6.606930 8.579593 8.498670 1.818480 0.000000 2.038108 6.005678 6.006411 3.970155 5.229734 4.721606 5.769616 6.063430 4.482674 3.312990 7.055510 3.862727 7.443818 8.247386 8.433647 1.098268 7.220815 3.563104 7.809746 9.191293 9.479331 1.804903 1.804891 0.000000 0.7395201 0.4951020 0.2971399 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5798 LenP2D= 19881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.699540038630 -794.808824101707 -0.109284063077 -794.812759889032 -0.003935787325 -791.056979530327 3.755780358705 -794.553836802200 -3.496857271873 -794.968186947836 -0.414350145637 -794.927717306588 0.040469641248 -794.996674479891 -0.068957173302 -795.084104698599 -0.087430218709 -795.100843125181 -0.016738426582 -795.106465860544 -0.005622735362 -795.106642699045 -0.000176838501 -795.106681030905 -0.000038331860 -795.106682360226 -0.000001329321 -795.106866606436 -0.000184246210 -795.106866378554 0.000000227882 -795.106866354321 0.000000024233 -795.106866805200 -0.000000450879 -795.106866957173 -0.000000151973 -795.106866959570 -0.000000002398 -795.106866960542 -0.000000000972 -795.106866960640 -0.000000000098 -795.106866960665 -0.000000000024 -795.106866961 23 7.930064566517e+02 -4.048493454905e+03 1.365924959399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.90009997e-01 -1.28265649e+00 1.72663643e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005270148 0.014184611 0.000008291 0.023081246 -0.039460085 0.000011579 0.022318476 0.055034747 0.000033664 -0.054723213 0.010057045 -0.000003293 -0.032150260 0.016346791 -0.000035991 0.005875972 -0.020571960 -0.000047622 -0.003098421 0.010958649 -0.000014157 0.017267744 0.004407873 0.000028455 -0.016181290 0.006152615 0.000026216 -0.013033236 -0.013147289 0.000002549 0.048960082 0.018487546 0.000000352 0.022702054 -0.012505916 0.000010904 0.016743023 -0.007657359 -0.000018412 -0.004276448 0.001598103 -0.000017690 0.010322446 -0.014641329 0.000017785 -0.022500856 -0.013924387 -0.000054960 -0.019133836 -0.001223060 0.000003953 -0.004785310 -0.002719572 -0.000002916 -0.004311193 -0.006339288 0.000001587 0.001749056 0.005408070 0.000001357 0.005851772 -0.002753312 0.000000843 0.003530201 -0.006901668 0.003938256 0.003508333 -0.006881376 -0.003887847 -0.002446194 0.006090550 -0.000002901 0.055034747 0.015503430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.135808215296 -795.135922466764 -0.000114251468 -795.135921455033 0.000001011731 -795.135920496370 0.000000958664 -795.135923321597 -0.000002825228 -795.135923976720 -0.000000655122 -795.135923984599 -0.000000007879 -795.135923990995 -0.000000006397 -795.135923991128 -0.000000000133 -795.135923991166 -0.000000000038 -795.135923991162 0.000000000005 -795.135923991 11 7.916639915120e+02 -3.994912585821e+03 1.340045941907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836049 -18.785011 -18.783627 -18.782197 -14.204598 -14.167857 -10.028669 -9.992453 -9.983769 -9.980738 -9.978526 -9.971355 -9.934933 -9.934524 -9.933636 -9.925921 -1.096688 -1.044297 -1.016832 -0.936018 -0.857642 -0.802105 -0.782596 -0.730786 -0.711497 -0.689444 -0.662158 -0.616917 -0.599652 -0.555615 -0.530826 -0.516167 -0.495482 -0.472947 -0.468699 -0.457568 -0.450194 -0.443245 -0.439965 -0.429320 -0.420454 -0.411578 -0.402239 -0.401106 -0.359684 -0.353351 -0.348554 -0.334647 -0.322041 -0.288258 -0.258310 -0.252112 -0.247449 -0.242434 -0.233508 -0.218152 -0.216007 -0.144350 -0.094469 -0.076632 -0.046445 -0.001169 0.013322 0.051118 0.066143 0.073944 0.080275 0.095167 0.110997 0.118757 0.127607 0.132834 0.141557 0.142676 0.156159 0.162422 0.173769 0.176341 0.194732 0.203346 0.207791 0.213586 0.228727 0.238786 0.241212 0.256994 0.271966 0.273152 0.274608 0.292339 0.295981 0.296950 0.305014 0.321620 0.329144 0.340574 0.341376 0.351936 0.356353 0.373372 0.378530 0.382912 0.397369 0.399558 0.414870 0.424035 0.444502 0.455013 0.477588 0.486781 0.502464 0.515126 0.548701 0.549406 0.563353 0.579180 0.587827 0.596625 0.615484 0.633946 0.645708 0.663100 0.673100 0.680405 0.708999 0.711115 0.725232 0.745486 0.763743 0.788242 0.806905 0.821381 0.853707 0.884917 0.900069 0.905722 0.936571 0.955341 0.966442 0.981192 0.999027 1.011444 1.026919 1.042967 1.094142 1.111599 1.132474 1.143441 1.159747 1.192974 1.250216 1.299118 1.355666 1.382113 1.417756 1.468266 1.601281 1.635540 1.764065 1.794484 22.229298 22.450230 22.484493 22.546201 22.563888 22.577976 22.636891 22.654939 22.700754 22.749475 31.352428 31.409366 41.468938 41.500031 41.527343 41.576751 29.115591 29.116443 29.116621 29.118796 22.047443 22.045439 15.955842 15.954668 15.953111 15.957930 15.951946 15.954594 15.954535 15.954588 15.955204 15.953702 2.473514 2.350433 2.548989 2.814368 1.968214 1.664851 2.001877 1.725053 1.666234 1.938616 1.902248 1.658237 1.691967 1.794299 1.419509 1.748298 1.827502 2.006985 1.411220 1.914534 1.595344 1.968086 1.297220 1.390245 1.831589 1.921882 1.663890 1.348599 1.442163 1.122554 1.502718 1.483035 2.208226 1.437216 1.564736 2.207189 1.826289 2.415576 2.441410 2.654751 1.875881 2.320132 2.235475 1.619380 1.716690 2.217835 1.911525 2.607550 1.256016 2.899151 1.801316 1.984404 1.561145 1.604212 1.752581 2.105594 1.930743 1.230252 1.911902 2.263350 1.610514 1.666457 1.898663 1.068503 1.262775 1.798263 1.718090 1.294407 1.979859 1.769200 1.928257 1.700696 1.322431 2.044488 1.416141 2.135300 2.084342 1.939210 1.390471 2.260594 1.427584 1.720013 2.285554 2.061042 1.521455 2.040935 1.535710 2.143965 2.404360 2.217676 1.629504 2.017251 2.662784 1.579497 2.869238 2.431823 2.160978 2.064754 2.299382 2.392697 2.659468 3.073393 2.214466 2.320467 2.271883 2.447118 2.487090 2.576271 2.439429 2.564321 2.007250 2.277456 2.438556 2.772653 2.699319 2.584549 2.614975 2.795967 2.595452 2.717734 2.845792 2.738937 2.834518 2.911946 2.780802 2.807547 2.506610 2.595782 3.023592 2.947358 2.729135 2.701320 3.072261 3.080985 2.756787 2.916936 2.950144 3.979758 3.691949 3.278682 4.851865 5.075971 5.374267 5.387621 57.412075 57.406648 57.391560 57.403509 57.413108 57.400644 57.401363 57.399334 57.389877 57.380457 80.066257 80.068200 105.851439 105.845563 105.842069 105.838106 7.916639915120D+02 PT1517.500S Sat Sep 9 22:44:24 2017 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 O O O O N N C C C C C C C C C C H H H H H H H H -0.183810 -0.284125 -0.227322 -0.171654 -0.043997 0.021301 0.217687 0.201550 0.127460 0.301724 -0.283315 -0.391432 -0.378346 -0.297838 -0.195406 -0.562569 0.315331 0.314254 0.295764 0.245378 0.243979 0.231774 0.231747 0.271865 0.00000 -14.16786 -10.02867 -9.99245 -9.98377 -9.98074 -9.97853 -9.97136 -9.93493 -9.93452 -9.93364 -9.92592 -1.09669 -1.04430 -1.01683 -0.93602 -0.85764 -0.80211 -0.78260 -0.73079 -0.71150 -0.68944 -0.66216 -0.61692 -0.59965 -0.55562 -0.53083 -0.51617 -0.49548 -0.47295 -0.46870 -0.45757 -0.45019 -0.44324 -0.43997 -0.42932 -0.42045 -0.41158 -0.40224 -0.40111 -0.35968 -0.35335 -0.34855 -0.33465 -0.32204 -0.28826 -0.25831 -0.25211 -0.24745 -0.24243 -0.23351 -0.21815 -0.21601 -0.14435 -0.09447 -0.07663 -0.04645 -0.00117 0.01332 0.05112 0.06614 0.07394 0.08027 0.09517 0.11100 0.11876 0.12761 0.13283 0.14156 0.14268 0.15616 0.16242 0.17377 0.17634 0.19473 0.20335 0.20779 0.21359 0.22873 0.23879 0.24121 0.25699 0.27197 0.27315 0.27461 0.29234 0.29598 0.29695 0.30501 0.32162 0.32914 0.34057 0.34138 0.35194 0.35635 0.37337 0.37853 0.38291 0.39737 0.39956 0.41487 0.42403 0.44450 0.45501 0.47759 0.48678 0.50246 0.51513 0.54870 0.54941 0.56335 0.57918 0.58783 0.59663 0.61548 0.63395 0.64571 0.66310 0.67310 0.68041 0.70900 0.71111 0.72523 0.74549 0.76374 0.78824 0.80691 0.82138 0.85371 0.88492 0.90007 0.90572 0.93657 0.95534 0.96644 0.98119 0.99903 1.01144 1.02692 1.04297 1.09414 1.11160 1.13247 1.14344 1.15975 1.19297 1.25022 1.29912 1.35567 1.38211 1.41776 1.46827 1.60128 1.63554 1.76406 1.79448 22.22930 22.45023 22.48449 22.54620 22.56389 22.57798 22.63689 22.65494 22.70075 22.74947 31.35243 31.40937 41.46894 41.50003 41.52734 41.57675 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83605 -18.78501 -18.78363 -18.78220 -14.20460 -14.16786 -10.02867 -9.99245 -9.98377 -9.98074 -9.97853 -9.97136 -9.93493 -9.93452 -9.93364 -9.92592 -1.09669 -1.04430 -1.01683 -0.93602 -0.85764 -0.80211 -0.78260 -0.73079 -0.71150 -0.68944 -0.66216 -0.61692 -0.59965 -0.55562 -0.53083 -0.51617 -0.49548 -0.47295 -0.46870 -0.45757 -0.45019 -0.44324 -0.43997 -0.42932 -0.42045 -0.41158 -0.40224 -0.40111 -0.35968 -0.35335 -0.34855 -0.33465 -0.32204 -0.28826 -0.25831 -0.25211 -0.24745 -0.24243 -0.23351 -0.21815 -0.21601 -0.14435 -0.09447 -0.07663 -0.04645 -0.00117 0.01332 0.05112 0.06614 0.07394 0.08027 0.09517 0.11100 0.11876 0.12761 0.13283 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-0.00875 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13239 0.85923 0.95518 0.89823 0.99677 1.13858 1.28093 0.19076 0.30088 0.45760 1.13275 0.85892 0.98212 0.96732 1.27870 0.89868 1.10689 0.42435 0.23624 0.41115 1.13273 0.85886 0.98616 0.93308 1.21584 1.01472 1.06546 0.35967 0.27838 0.39644 1.13278 0.85879 0.99382 0.93021 0.86342 1.37857 1.03971 0.17947 0.43424 0.37165 1.15943 0.83070 0.86514 0.68264 1.02323 0.96969 1.00591 0.12755 0.03541 0.34848 1.15965 0.83050 0.89031 0.65205 0.95512 0.97474 0.98135 0.06048 0.16310 0.31425 1.17434 0.81384 0.75268 0.47356 0.90161 0.91782 0.78465 -0.14149 -0.15033 0.21911 1.17432 0.81383 0.75782 0.39731 0.90854 0.83398 0.84954 -0.05716 -0.07797 0.21624 1.17426 0.81396 0.74635 0.41229 0.89791 0.79694 0.89649 -0.09782 -0.03251 0.23471 1.17441 0.81392 0.77170 0.34082 0.78769 0.95031 0.80590 -0.04292 -0.08787 0.19565 1.17438 0.81398 0.75557 0.56953 0.91399 0.96187 0.73820 0.01216 0.17130 0.22467 1.17420 0.81413 0.75140 0.48961 0.82228 0.96141 0.86429 0.11833 0.14415 0.24072 1.17436 0.81403 0.75433 0.54732 0.89922 0.97436 0.74976 0.07240 0.15367 0.21966 1.17443 0.81407 0.75665 0.55309 0.93394 0.93304 0.73293 0.05380 0.05710 0.23524 1.17441 0.81413 0.75619 0.55039 0.94943 0.91260 0.74388 0.12855 -0.05106 0.23610 1.17436 0.81428 0.75078 0.70220 0.88950 0.77240 0.97124 0.18080 0.10497 0.17578 0.50447 0.17899 0.50754 0.18736 0.50585 0.19122 0.51434 0.24616 0.51408 0.24297 0.51028 0.25546 0.51028 0.25545 0.51076 0.21840 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 O O O O N N C C C C C C C C C C H H H H H H H H -0.210555 -0.297119 -0.241349 -0.182656 -0.048188 0.018437 0.254200 0.183563 0.157412 0.290386 -0.335655 -0.380518 -0.359109 -0.244291 -0.214627 -0.536308 0.316544 0.305107 0.302928 0.239502 0.242947 0.234255 0.234264 0.270831 0.00000 2.91572015e-01 -1.44766765e+00 5.66373922e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7411 -3.6796 0.0001 3.7535 -75.4900 -105.1310 -92.5622 22.8409 -0.0155 -0.0082 15.5710 -14.0699 -1.5011 22.8409 -0.0155 -0.0082 25.7776 -4.0338 0.0135 -1.6390 -44.2235 0.0568 -8.8241 0.4260 -0.0316 -0.0202 -2243.8309 -1912.1953 -97.7883 164.7798 -0.2582 134.3376 -0.1504 -0.0870 -0.0224 -671.3169 -484.2499 -294.0493 0.0709 -0.0608 -14.8078 0 -795.135924 6.655E-9 6.169E-5 11.5766925,-10.4606266,-1.116066,16.9816841,-0.0115428,-0.0060856 C01 [X(C10H8N2O4)] 0.291572 -1.4476677 0.0000566 @ -0.000002204 0.000085139 0.000001074 -0.000015992 0.000036152 0.000000206 0.000139409 0.000175157 0.000016617 -0.000105151 -0.000052732 -0.000025137 0.000152932 -0.000069183 -0.000000326 -0.000036078 -0.000207890 0.000009717 0.000101753 -0.000032622 -0.000004490 -0.000002073 -0.000047547 0.000000185 -0.000084020 0.000223879 -0.000003688 -0.000013930 -0.000136035 0.000007800 -0.000082565 -0.000020000 -0.000008055 -0.000108644 0.000072932 0.000000078 -0.000021977 -0.000007664 -0.000000456 0.000029029 0.000025005 -0.000002396 0.000042082 -0.000027809 0.000001254 -0.000045816 -0.000058494 0.000003984 0.000031622 0.000032371 0.000004794 0.000022763 -0.000013536 -0.000000252 0.000013649 -0.000001819 -0.000000110 -0.000003938 0.000006975 -0.000001013 0.000001119 -0.000007816 0.000000568 -0.000002630 0.000005880 0.000003794 -0.000002946 0.000007804 -0.000003729 -0.000006396 0.000011852 -0.000000418 212.11799999999988 AuxInfo=1/0/N:16,14,15,11,13,12,7,8,10,9,5,6,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24OO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s9;s7;s5s10;s8;s11;s13s14;s1;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000167000 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:16,14,15,11,13,12,7,8,10,9,5,6,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24OO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s9;s7;s5s10;s8;s11;s13s14;s1;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17884.inp" -scrdir="/scratch/" chk=000167000-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 000167000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000065 0.006632 0.001157 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.361880e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.0667030690 176 416 176 57 57 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 24 24 24 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 0 212.11799999999988 AuxInfo=1/0/N:16,14,15,11,13,12,7,8,10,9,5,6,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24OO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s9;s7;s5s10;s8;s11;s13s14;s1;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744940 0.000000 4.169987 6.433590 0.000000 2.510149 6.372529 2.263663 0.000000 3.682371 1.324847 5.128259 5.081585 0.000000 2.867819 5.667337 1.302961 1.292689 4.342890 0.000000 3.755662 3.700179 2.878885 3.724162 2.489824 2.561490 0.000000 4.221522 2.388537 4.320444 4.892344 1.428788 3.866435 1.444864 0.000000 2.444792 4.198513 2.391968 2.387665 2.873781 1.469738 1.458618 2.504705 0.000000 1.380215 3.645963 3.686745 2.818426 2.444180 2.509721 2.481248 2.842171 1.432209 0.000000 5.018130 4.821265 2.736907 4.370835 3.758852 3.080361 1.439764 2.432969 2.579747 3.843546 0.000000 2.413799 2.331985 4.857891 4.234470 1.367010 3.807410 2.830614 2.417407 2.466676 1.416727 4.264524 0.000000 5.636191 2.734837 5.287983 6.198767 2.422665 5.078973 2.519981 1.418534 3.829360 4.258305 2.834772 3.680284 0.000000 6.228315 4.983248 4.066985 5.767885 4.213176 4.478801 2.478044 2.785423 3.846389 4.954399 1.399556 5.062459 2.429928 0.000000 6.505386 4.131027 5.190678 6.569458 3.708472 5.329405 2.898868 2.431246 4.355223 5.139978 2.464076 4.845749 1.396200 1.423130 0.000000 1.476899 4.907654 5.646867 3.883021 4.162162 4.344694 4.945751 5.078975 3.792842 2.466663 6.303862 2.798054 6.431551 7.412248 7.484272 0.000000 5.205935 5.799936 1.990789 4.012502 4.652681 2.756311 2.177718 3.424188 2.817975 4.228934 1.087163 4.935702 3.921826 2.159990 3.445535 6.603293 0.000000 2.702929 2.479071 5.843537 4.934072 2.065405 4.713267 3.916456 3.366824 3.473551 2.208215 5.347080 1.088097 4.488070 6.092496 5.751939 2.469019 6.021385 0.000000 6.161682 2.325158 6.318344 7.047139 2.584085 6.001635 3.481796 2.154908 4.659565 4.821558 3.925840 3.949102 1.092327 3.443150 2.190423 6.746105 5.013003 4.541309 0.000000 7.157135 6.051984 4.459080 6.410945 5.308417 5.123457 3.458527 3.880661 4.727600 5.935370 2.151649 6.135013 3.421652 1.095265 2.184086 8.401871 2.470015 7.175639 4.356625 0.000000 7.575297 4.776141 6.187907 7.652227 4.587470 6.402035 3.993174 3.429076 5.449555 6.203080 3.451966 5.810620 2.166230 2.192470 1.094374 8.507559 4.344065 6.652475 2.542637 2.522588 0.000000 2.141610 4.660519 6.131793 4.515556 4.076630 4.857633 5.158849 5.112691 4.156415 2.804067 6.543238 2.800427 6.393595 7.562653 7.515275 1.105792 6.931501 2.281683 6.606700 8.579268 8.498365 0.000000 2.141584 4.660608 6.133055 4.514257 4.076767 4.857805 5.159165 5.112955 4.156613 2.804077 6.543565 2.800420 6.393867 7.562972 7.515581 1.105789 6.931866 2.281473 6.606930 8.579593 8.498670 1.818480 0.000000 2.038108 6.005678 6.006411 3.970156 5.229734 4.721606 5.769616 6.063430 4.482674 3.312990 7.055510 3.862726 7.443818 8.247386 8.433646 1.098267 7.220815 3.563104 7.809746 9.191293 9.479331 1.804903 1.804891 0.000000 C10H8N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:16,14,15,11,13,12,7,8,10,9,5,6,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24OO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;s3s4;;s5s7;s6s7;s1s9;s7;s5s10;s8;s11;s13s14;s1;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7395200 0.4951020 0.2971399 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= 6328 NPrTT= 33256 LenC2= 5798 LenP2D= 19881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.710707263100 -794.796798131646 -0.086090868545 -794.808459966766 -0.011661835120 -790.704686609744 4.103773357022 -794.558628754771 -3.853942145027 -795.003072852657 -0.444444097886 -793.292167210323 1.710905642334 -795.051927887423 -1.759760677100 -795.083522957629 -0.031595070207 -795.134734171659 -0.051211214030 -795.134535969247 0.000198202412 -795.135815100055 -0.001279130808 -795.135893521141 -0.000078421086 -795.135911777170 -0.000018256029 -795.135924113560 -0.000012336390 -795.135917915168 0.000006198392 -795.135924425831 -0.000006510663 -795.135924658010 -0.000000232179 -795.135924699165 -0.000000041155 -795.135924728541 -0.000000029376 -795.135924741618 -0.000000013076 -795.135924741964 -0.000000000347 -795.135924742051 -0.000000000086 -795.135924742057 -0.000000000006 -795.135924742 24 7.916639553183e+02 -3.994912425761e+03 1.340045842632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 1.42D+03 3.06D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 1.09D+03 1.10D+01. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 2.98D+00 2.19D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 2.77D-03 5.20D-03. 64 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 6.50D-07 8.85D-05. 19 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 9.51D-11 2.21D-06. 2 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 2.43D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.71D-15 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.082 0.837 191.380 0.038 0.012 56.656 550.321 -76.961 640.363 0.275 0.093 84.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1237.800S Sat Sep 9 22:49:41 2017 -18.83605 -18.78501 -18.78363 -18.78220 -14.20460 -14.16786 -10.02867 -9.99245 -9.98377 -9.98074 -9.97853 -9.97135 -9.93493 -9.93452 -9.93364 -9.92592 -1.09669 -1.04430 -1.01683 -0.93602 -0.85764 -0.80211 -0.78260 -0.73079 -0.71150 -0.68944 -0.66216 -0.61692 -0.59965 -0.55562 -0.53083 -0.51617 -0.49548 -0.47295 -0.46870 -0.45757 -0.45019 -0.44325 -0.43996 -0.42932 -0.42045 -0.41158 -0.40224 -0.40111 -0.35968 -0.35335 -0.34855 -0.33465 -0.32204 -0.28826 -0.25831 -0.25211 -0.24745 -0.24244 -0.23351 -0.21815 -0.21601 -0.14435 -0.09447 -0.07663 -0.04645 -0.00117 0.01332 0.05112 0.06614 0.07394 0.08027 0.09517 0.11100 0.11876 0.12760 0.13283 0.14156 0.14268 0.15616 0.16242 0.17377 0.17634 0.19473 0.20334 0.20779 0.21358 0.22873 0.23877 0.24120 0.25698 0.27196 0.27315 0.27459 0.29234 0.29598 0.29695 0.30501 0.32162 0.32914 0.34057 0.34138 0.35194 0.35636 0.37337 0.37853 0.38291 0.39737 0.39956 0.41487 0.42404 0.44451 0.45501 0.47759 0.48678 0.50247 0.51512 0.54870 0.54940 0.56335 0.57918 0.58783 0.59662 0.61549 0.63395 0.64571 0.66310 0.67311 0.68041 0.70899 0.71112 0.72524 0.74549 0.76374 0.78824 0.80690 0.82138 0.85370 0.88492 0.90007 0.90571 0.93657 0.95534 0.96643 0.98117 0.99902 1.01144 1.02692 1.04297 1.09412 1.11158 1.13246 1.14344 1.15975 1.19296 1.25021 1.29911 1.35566 1.38211 1.41775 1.46827 1.60128 1.63554 1.76406 1.79448 22.22930 22.45023 22.48449 22.54620 22.56389 22.57797 22.63689 22.65494 22.70075 22.74947 31.35243 31.40936 41.46894 41.50003 41.52734 41.57675 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 O O O O N N C C C C C C C C C C H H H H H H H H -0.210574 -0.297117 -0.241348 -0.182660 -0.048184 0.018439 0.254215 0.183578 0.157370 0.290442 -0.335643 -0.380589 -0.359130 -0.244286 -0.214618 -0.536299 0.316538 0.305134 0.302938 0.239501 0.242945 0.234255 0.234264 0.270829 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 O O N N C C C C C C C C C C -0.210574 -0.297117 -0.241348 -0.182660 -0.048184 0.018439 0.254215 0.183578 0.157370 0.290442 -0.019105 -0.075456 -0.056192 -0.004785 0.028327 0.203049 0.00000 2.64132231e-01 -1.45293009e+00 5.61609676e-05 2.23082296e+02 8.37124598e-01 1.91379821e+02 3.84234339e-02 1.20049862e-02 5.66555915e+01 -73.7585 -6.2557 -0.0008 -0.0003 0.0003 4.6012 8.5180 40.5496 91.5626 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 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 -73.7571 40.5327 91.5510 121.0688 179.0124 205.8015 206.9560 258.8050 271.2241 307.7128 328.8635 345.0657 367.4416 390.6203 428.1221 457.5142 518.9872 525.5606 611.9508 620.4486 626.8685 632.2110 669.3396 703.4910 744.7722 746.5795 785.4125 804.0597 826.6045 878.5086 896.0610 982.1425 991.7332 1011.5898 1034.1999 1065.8655 1093.2973 1103.5905 1147.4782 1158.7172 1171.3629 1180.8517 1193.4055 1244.2395 1277.5100 1317.4812 1341.5272 1358.7050 1385.4322 1424.5387 1435.7220 1454.7547 1466.3603 1476.6838 1495.5007 1531.0232 1579.7101 1615.2242 2976.4933 3076.3783 3144.7103 3146.2446 3164.5138 3188.5005 3228.4310 3230.0550 14.2519 6.5439 3.9200 4.0351 5.4127 3.6293 2.0713 9.2578 1.5691 7.0798 11.6641 6.5690 6.2625 10.8605 3.5353 6.4405 3.6785 7.1999 9.7866 5.7911 3.9083 6.8655 6.0414 6.9206 8.1626 4.6090 1.3539 5.9348 1.6334 8.0672 1.3840 9.0929 1.3422 1.3216 2.6835 2.9331 3.6462 1.2515 1.5299 2.2184 1.3518 3.5785 2.3971 2.2862 3.0213 4.6697 2.4227 8.3917 4.0083 2.6488 1.4809 2.0675 1.1082 1.0496 5.3876 4.8343 6.7945 6.5638 1.0321 1.1054 1.0881 1.1007 1.0937 1.0964 1.0927 1.0911 0.0457 0.0063 0.0194 0.0348 0.1022 0.0906 0.0523 0.3653 0.0680 0.3950 0.7432 0.4608 0.4982 0.9764 0.3818 0.7943 0.5838 1.1717 2.1593 1.3135 0.9049 1.6168 1.5947 2.0179 2.6676 1.5136 0.4921 2.2606 0.6576 3.6683 0.6547 5.1677 0.7778 0.7968 1.6911 1.9633 2.5678 0.8981 1.1869 1.7548 1.0928 2.9399 2.0115 2.0853 2.9052 4.7756 2.5690 9.1275 4.5330 3.1670 1.7985 2.5780 1.4039 1.3485 7.0993 6.6764 9.9899 10.0895 5.3874 6.1640 6.3401 6.4194 6.4529 6.5674 6.7103 6.7073 0.0010 7.2697 0.6204 1.3910 4.1917 6.2135 1.6964 4.7410 1.0698 5.8432 1.5503 0.7610 0.7778 6.5811 6.0233 5.1547 4.6124 0.1854 17.6944 3.5732 3.2497 9.1383 3.4441 0.6549 6.9509 0.5270 99.5781 9.7476 35.0266 10.1776 0.0899 30.5146 5.6490 0.4996 36.4365 9.1336 30.7840 0.0641 6.5666 259.0623 25.4093 273.8454 13.0376 86.3404 139.7629 3.0907 4.2228 90.0894 9.2218 30.7640 7.5792 29.9204 57.9748 17.2689 39.3726 213.3470 76.4693 13.8482 49.0080 31.1030 8.6151 9.2872 13.7384 7.2022 15.6384 1.6807 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.63 0.00 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.07 0.04 0.01 0.14 -0.04 -0.01 0.14 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.29 0.00 0.00 0.22 0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 -0.29 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 -0.35 0.00 0.00 -0.17 -0.13 0.01 -0.25 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