Gaussian 09 GINC-KIMIK2026 CBGUSER 000271881 EM64L-G09RevD.01 15-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 178.08189999999996 0 1 AuxInfo=1/0/N:10,12,9,8,11,13,7,5,6,1,4,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:18OO1O1O1N2NNC3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s6;;s8s9;s5s7s8;s5s9;s1s4s9;s10;s12;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19247.inp" -scrdir="/scratch/" chk=000271881.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 12 13 18 6 6 13 11 12 8 11 16 17 10 11 10 12 13 14 15 1.3825 0.9961 1.2161 1.2308 1.209 1.4046 1.3306 1.4512 1.3567 1.0257 1.0137 1.4109 1.4374 1.3903 1.4313 1.4639 1.1038 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 2 2 3 11 11 16 6 6 10 10 10 12 8 8 9 5 5 7 5 5 9 1 1 4 1 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 18 12 3 8 8 16 17 17 10 11 11 12 13 13 9 14 14 7 8 8 9 15 15 4 9 9 112.0765 119.1832 124.0656 118.4035 117.5309 121.1134 120.674 118.2126 118.8759 122.5678 118.5563 118.921 119.9545 121.1245 119.906 119.3494 120.7446 115.3949 120.5969 124.0082 122.8366 117.2284 119.935 119.5005 110.9366 129.5629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 11 11 2 2 3 3 16 16 17 17 6 6 11 11 6 6 10 10 12 12 13 13 10 10 13 13 10 10 12 12 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 11 11 12 12 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 4 9 7 8 9 15 10 11 10 11 5 8 5 8 9 14 9 14 5 7 5 7 8 14 8 14 5 15 5 15 1 4 1 4 -0.0005 179.9988 179.9925 -0.0062 0.0076 -179.988 -0.0367 179.964 179.9671 -0.0322 -179.9884 0.0102 0.0048 -179.9966 -179.9987 0.0021 0.0006 -179.9985 -179.9986 0.0028 0.0021 -179.9965 0.0006 179.9998 -179.9931 0.006 -0.0049 179.9906 179.9887 -0.0158 179.9628 -0.0381 -0.0308 179.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3916 NPrTT= 20791 LenC2= 3599 LenP2D= 12853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.15D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01019 0.01243 0.01469 0.01528 0.01650 0.01726 0.01854 0.01910 0.01924 0.01984 0.02094 0.02185 0.02265 0.02277 0.09695 0.13410 0.15037 0.15998 0.16009 0.16033 0.19670 0.23404 0.23571 0.24823 0.24947 0.25000 0.25009 0.25406 0.25510 0.31020 0.33088 0.33320 0.36091 0.36541 0.39966 0.42318 0.42729 0.43373 0.45350 0.46278 0.48246 0.48286 0.53410 0.56904 0.66550 0.75106 0.92493 0.99603 RFO step: Lambda=-2.18234024D-07. 1 2 0.00090239 0.00000080 0.00000095 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 2.65285 1.87932 2.43477 2.47302 2.36964 2.61815 2.54522 2.76572 2.56864 1.93821 1.92762 2.65971 2.73472 2.66244 2.70025 2.79767 2.06748 2.06753 1.90240 2.07649 2.14154 2.07677 2.06488 2.07170 2.05135 2.16013 2.06139 2.13622 2.08557 2.05723 2.08107 2.14489 2.08543 2.09250 2.10525 2.02005 2.10042 2.16272 2.16122 2.03153 2.09043 2.13282 1.95556 2.19481 0.00031 3.14118 3.14118 -0.00003 -0.00005 3.14153 0.00045 -3.14147 -3.14112 0.00014 -3.14107 0.00013 0.00015 3.14135 3.14111 -0.00030 -0.00015 -3.14157 -3.14112 0.00089 0.00013 -3.14105 0.00007 3.14149 -3.14139 0.00002 0.00003 -3.14155 3.14149 -0.00009 -3.14147 -0.00063 0.00026 3.14110 0.00004 0.00001 -0.00013 0.00021 -0.00002 -0.00002 -0.00004 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00007 0.00005 0.00009 0.00002 0.00001 0.00001 0.00000 0.00009 -0.00001 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00007 -0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00005 0.00001 -0.00005 -0.00008 -0.00005 0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00008 0.00002 0.00003 0.00004 -0.00001 0.00007 -0.00003 -0.00005 0.00000 0.00005 -0.00006 0.00004 -0.00008 0.00003 0.00004 0.00001 -0.00004 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00008 -0.00001 0.00009 -0.00004 0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00012 -0.00010 -0.00002 -0.00001 -0.00008 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00007 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00005 0.00003 0.00013 0.00000 -0.00007 0.00036 0.00005 -0.00004 -0.00005 -0.00023 0.00001 0.00002 0.00002 0.00003 0.00005 -0.00015 0.00016 0.00035 0.00004 -0.00002 0.00002 0.00002 0.00018 -0.00001 -0.00017 -0.00008 0.00000 0.00008 -0.00013 0.00030 -0.00016 -0.00012 -0.00001 0.00013 0.00020 -0.00018 -0.00003 0.00006 0.00006 -0.00012 0.00000 0.00007 -0.00007 0.00037 -0.00011 -0.00026 -0.00132 0.00150 0.00079 0.00011 -0.00009 -0.00002 -0.00102 -0.00076 -0.00095 -0.00068 -0.00138 -0.00068 -0.00049 0.00021 0.00043 0.00018 0.00017 -0.00008 -0.00042 -0.00116 -0.00015 -0.00089 -0.00015 0.00010 -0.00017 0.00008 0.00011 0.00004 0.00014 0.00006 -0.00136 0.00159 -0.00138 0.00156 0.00008 0.00001 -0.00012 0.00028 0.00000 -0.00004 -0.00006 -0.00029 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00016 0.00014 0.00027 0.00006 0.00000 0.00006 0.00001 0.00026 -0.00004 -0.00022 -0.00008 0.00005 0.00002 -0.00009 0.00022 -0.00013 -0.00008 0.00000 0.00008 0.00015 -0.00014 -0.00001 0.00007 0.00006 -0.00012 0.00000 0.00006 -0.00005 0.00030 -0.00013 -0.00017 -0.00136 0.00154 0.00084 0.00012 -0.00009 -0.00002 -0.00114 -0.00086 -0.00097 -0.00069 -0.00147 -0.00071 -0.00052 0.00023 0.00045 0.00019 0.00018 -0.00008 -0.00044 -0.00123 -0.00016 -0.00095 -0.00015 0.00011 -0.00018 0.00008 0.00011 0.00004 0.00014 0.00007 -0.00140 0.00162 -0.00143 0.00159 2.65293 1.87933 2.43466 2.47329 2.36963 2.61811 2.54515 2.76543 2.56865 1.93823 1.92763 2.65973 2.73474 2.66229 2.70039 2.79794 2.06754 2.06754 1.90246 2.07650 2.14179 2.07673 2.06466 2.07163 2.05141 2.16015 2.06131 2.13644 2.08544 2.05715 2.08106 2.14497 2.08558 2.09236 2.10524 2.02011 2.10048 2.16260 2.16122 2.03159 2.09038 2.13312 1.95543 2.19464 -0.00105 -3.14047 -3.14116 0.00009 -0.00015 3.14150 -0.00068 3.14085 3.14110 -0.00055 3.14065 -0.00058 -0.00037 3.14158 3.14156 -0.00011 0.00003 3.14154 -3.14156 -0.00035 -0.00003 3.14119 -0.00008 -3.14159 -3.14157 0.00011 0.00014 -3.14151 -3.14156 -0.00002 3.14032 0.00099 -0.00117 -3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000039 0.004369 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.364778e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 12 13 18 6 6 13 11 12 8 11 16 17 10 11 10 12 13 14 15 1.4038 0.9945 1.2884 1.3087 1.254 1.3855 1.3469 1.4636 1.3593 1.0257 1.02 1.4075 1.4471 1.4089 1.4289 1.4805 1.0941 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 13 11 2 2 3 11 11 16 6 6 10 10 10 12 8 8 9 5 5 7 5 5 9 1 1 4 1 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 18 12 3 8 8 16 17 17 10 11 11 12 13 13 9 14 14 7 8 8 9 15 15 4 9 9 108.9992 118.9743 122.7011 118.99 118.3089 118.6999 117.534 123.7661 118.1092 122.3965 119.4943 117.8708 119.2363 122.8929 119.4864 119.8916 120.622 115.7401 120.3452 123.9147 123.8289 116.3981 119.773 122.2017 112.0451 125.7531 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 12 12 11 11 2 2 3 3 16 16 17 17 6 6 11 11 6 6 10 10 12 12 13 13 10 10 13 13 10 10 12 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 13 13 11 11 12 12 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 4 9 7 8 9 15 10 11 10 11 5 8 5 8 9 14 9 14 5 7 5 7 8 14 8 14 5 15 5 15 1 4 1 0.0176 -180.0237 -180.0234 -0.0017 -0.0031 179.9963 0.026 180.0068 180.0271 0.0078 180.0301 0.0075 0.0088 179.9862 179.9726 -0.0173 -0.0087 180.0014 -179.9729 0.0507 0.0076 180.0312 0.0042 -180.006 -179.9884 0.0014 0.0018 -179.9975 -180.0058 -0.0051 180.0072 -0.0359 0.015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.08189999999996 AuxInfo=1/0/N:10,12,9,8,11,13,7,5,6,1,4,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:18OO1O1O1N2NNC3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s6;;s8s9;s5s7s8;s5s9;s1s4s9;s10;s12;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.309390 0.000000 7.063482 2.161148 0.000000 2.240274 5.079724 6.450924 0.000000 4.027895 4.762981 4.198248 4.832162 0.000000 6.072705 1.216116 1.230779 5.271347 3.810571 0.000000 6.198128 4.190272 2.635435 6.473408 2.334104 2.978979 0.000000 4.767730 2.294302 2.296061 4.347506 2.468697 1.451181 2.467389 0.000000 2.345361 4.105535 4.719295 2.420573 2.425825 3.741335 4.145872 2.424785 0.000000 3.641845 2.716047 3.565367 2.940827 2.826933 2.464530 3.718625 1.410861 1.390341 0.000000 4.906132 3.614199 2.796398 5.121982 1.404644 2.533319 1.356664 1.437391 2.791750 2.448560 0.000000 2.698589 4.928717 4.933012 3.673863 1.330621 4.237265 3.555816 2.786109 1.431306 2.430314 2.359298 0.000000 1.382470 5.029393 6.019615 1.208951 3.753406 4.935493 5.608677 3.766444 1.463938 2.471587 4.255468 2.521491 0.000000 4.052295 2.398923 3.893191 2.688511 3.930776 2.670579 4.632031 2.176156 2.172710 1.103847 3.451606 3.442722 2.704564 0.000000 2.343144 6.013882 6.015752 3.963997 2.083355 5.343224 4.417299 3.892058 2.202650 3.432830 3.352802 1.105968 2.755722 4.360661 0.000000 6.981767 3.869816 1.946514 6.993588 3.287139 2.678398 1.025689 2.708812 4.795308 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1.00234 1.29016 1.07017 0.21920 0.38966 0.38066 1.13245 0.85922 0.97269 0.83992 1.28387 1.10090 1.02609 0.41899 0.22042 0.36358 1.15974 0.83033 0.88717 0.74391 0.92088 1.14274 0.86820 -0.11736 0.29861 0.30161 1.15947 0.83054 0.89858 0.55819 1.00475 0.99337 0.99519 0.13924 0.07548 0.29191 1.15909 0.83125 0.82676 0.74693 0.99313 1.00773 1.14870 0.18125 0.21118 0.49406 1.17422 0.81407 0.75738 0.32018 0.85630 0.86409 0.90680 -0.05472 -0.09078 0.24491 1.17423 0.81399 0.75135 0.42124 0.90236 0.91638 0.83907 -0.11434 -0.22913 0.25429 1.17440 0.81391 0.75705 0.60815 0.91892 0.98831 0.70033 0.05140 0.17468 0.17910 1.17445 0.81406 0.77937 0.26695 0.86332 0.90614 0.76599 -0.02971 0.17898 0.17374 1.17446 0.81399 0.77080 0.57331 0.92496 0.94010 0.70406 0.14636 0.17606 0.18322 1.17452 0.81385 0.80758 0.17874 0.89561 0.84765 0.74950 0.13394 0.10450 0.16366 0.49688 0.18342 0.50432 0.20406 0.47021 0.15192 0.48830 0.17298 0.46826 0.14184 -0.7135 3.9129 0.0312 3.9776 -66.6088 -81.3308 -73.2549 7.0294 0.1617 0.1240 7.1227 -7.5993 0.4766 7.0294 0.1617 0.1240 -71.7032 24.7053 -5.7990 22.5378 55.3620 -2.2711 1.0855 -5.9483 -1.3422 1.4060 -1833.9099 -883.9776 -69.0112 66.3955 -12.4704 47.1093 -3.0686 -16.9891 -5.1718 -533.0816 -375.1064 -157.0418 0.9812 -4.7581 -7.4487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:10,12,9,8,11,13,7,5,6,1,4,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:18OO1O1O1N2NNC3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s6;;s8s9;s5s7s8;s5s9;s1s4s9;s10;s12;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.384929 0.000000 7.204713 2.279148 0.000000 2.327943 5.009842 6.482490 0.000000 4.130822 4.830292 4.244129 4.880033 0.000000 6.130921 1.288427 1.308664 5.216519 3.808405 0.000000 6.288557 4.275962 2.660769 6.482910 2.324401 2.991639 0.000000 4.823823 2.372732 2.381421 4.314219 2.457563 1.463555 2.477280 0.000000 2.392202 4.162269 4.812806 2.435895 2.449227 3.758180 4.170932 2.432704 0.000000 3.697260 2.753508 3.643748 2.908988 2.840193 2.462514 3.733398 1.407456 1.408904 0.000000 4.988020 3.703529 2.860354 5.132853 1.385465 2.550639 1.359266 1.447149 2.813624 2.465919 0.000000 2.785214 4.980417 4.995476 3.721852 1.346870 4.233430 3.560964 2.769926 1.428913 2.430856 2.354031 0.000000 1.403827 5.065562 6.120412 1.253957 3.804682 4.954345 5.650944 3.783468 1.480462 2.492843 4.294058 2.555628 0.000000 4.085786 2.408573 3.966116 2.621487 3.934253 2.664348 4.638221 2.170877 2.179980 1.094065 3.461070 3.435026 2.711995 0.000000 2.441476 6.054161 6.062094 4.044292 2.078805 5.327411 4.403000 3.863868 2.188937 3.426362 3.328276 1.094091 2.791662 4.349420 0.000000 7.036330 3.904424 1.907838 6.944501 3.260679 2.642855 1.025655 2.676270 4.783722 4.067099 2.058778 4.401255 6.250497 4.806003 5.320793 0.000000 6.585659 5.291555 3.628587 7.096641 2.456632 4.009531 1.020050 3.375406 4.694093 4.507979 2.042060 3.800446 6.145627 5.487541 4.442469 1.804288 0.000000 0.994492 7.024642 8.037266 2.398867 5.123216 6.905062 7.257952 5.669156 3.249786 4.443536 5.942156 3.776768 1.966916 4.645189 3.401803 7.978499 7.576624 0.000000 1.4524032 0.5260017 0.3861528 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 20791 LenC2= 3591 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -695.548376617279 -695.538272634530 0.010103982749 -693.395092690739 2.143179943792 -695.598127101941 -2.203034411203 -695.803846823003 -0.205719721062 -695.608422567099 0.195424255904 -695.858659630063 -0.250237062964 -695.883190874973 -0.024531244910 -695.891676350978 -0.008485476005 -695.893027262828 -0.001350911851 -695.893067880135 -0.000040617307 -695.893072528114 -0.000004647979 -695.893088143457 -0.000015615343 -695.893071398305 0.000016745152 -695.893089857674 -0.000018459369 -695.893090797700 -0.000000940026 -695.893090902935 -0.000000105235 -695.893090936832 -0.000000033897 -695.893090941024 -0.000000004192 -695.893090941469 -0.000000000446 -695.893090941514 -0.000000000045 -695.893090941524 -0.000000000010 -695.893090942 22 6.937323448915e+02 -3.168052158631e+03 1.009626256582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80732108e-01 1.53945806e+00 1.22845019e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.015791066 0.025440079 0.000037441 -0.017328403 -0.099001310 -0.001300660 0.088233450 0.039305228 0.001792515 -0.006754328 -0.072527371 -0.000921811 0.021580259 0.002697201 0.000367601 -0.054215118 0.044513579 -0.000378600 0.013388408 0.001067657 0.000225866 -0.019104877 0.011492402 -0.000192640 -0.004435466 0.008289821 0.000018523 0.011708852 -0.013498129 0.000037613 -0.008042020 0.008763424 -0.000022609 -0.009997375 -0.002559144 -0.000186152 0.002435802 0.046132911 0.000551940 0.000400580 0.005955768 0.000069088 0.006549902 -0.005102381 0.000061970 -0.005920261 -0.004444843 -0.000152369 -0.007977231 0.005873363 -0.000063857 0.005268891 -0.002398256 0.000056141 0.099001310 0.025383179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.912393378463 -695.912590906364 -0.000197527901 -695.912423175676 0.000167730688 -695.912595111475 -0.000171935799 -695.912642594079 -0.000047482604 -695.912685084428 -0.000042490349 -695.912684082291 0.000001002136 -695.912685360456 -0.000001278164 -695.912685297582 0.000000062874 -695.912685390437 -0.000000092856 -695.912685408713 -0.000000018276 -695.912685408936 -0.000000000223 -695.912685408985 -0.000000000049 -695.912685408987 -0.000000000003 -695.912685409 14 6.929925356057e+02 -3.147976320880e+03 1.000091675563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.827251 -18.814176 -18.813065 -18.781422 -14.226630 -14.054905 -14.037334 -10.057265 -10.036450 -9.997651 -9.981374 -9.966505 -9.959046 -1.121536 -1.032234 -0.966209 -0.952183 -0.933478 -0.863465 -0.802635 -0.754632 -0.675876 -0.643388 -0.606921 -0.569630 -0.533197 -0.522156 -0.503966 -0.484261 -0.480929 -0.463468 -0.445071 -0.423710 -0.423654 -0.406753 -0.402076 -0.389428 -0.357835 -0.327757 -0.301628 -0.290346 -0.281035 -0.275936 -0.259440 -0.255097 -0.242380 -0.238207 -0.152114 -0.109083 -0.081522 -0.017726 0.023222 0.041066 0.056376 0.072686 0.095306 0.107811 0.123783 0.128937 0.139785 0.152254 0.172893 0.186909 0.200938 0.220378 0.223607 0.224763 0.250690 0.265017 0.274437 0.296159 0.298250 0.314861 0.326885 0.339595 0.346147 0.360371 0.370840 0.381383 0.383144 0.395025 0.407504 0.418761 0.425518 0.453533 0.477520 0.495875 0.525099 0.540701 0.543081 0.562325 0.575757 0.598425 0.608273 0.627728 0.640381 0.643454 0.652376 0.664951 0.677971 0.718622 0.735155 0.765294 0.779057 0.791110 0.797029 0.815495 0.837126 0.895928 0.914882 0.934753 0.981945 1.013211 1.016888 1.030486 1.076239 1.084542 1.139318 1.234111 1.322876 1.360412 1.380219 1.472965 1.541342 1.571932 1.704917 1.725547 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2.429363 2.446845 2.654346 2.620929 2.451469 2.292165 2.526953 2.622743 2.617014 2.587174 2.517643 2.783524 2.770671 2.626894 2.809319 2.865644 2.881427 2.823463 2.897195 2.903679 2.871057 2.966722 2.655531 2.828583 2.981526 4.045198 3.387125 3.900004 4.892398 4.803177 5.195389 5.342602 57.412378 57.410908 57.403191 57.399617 57.391870 57.389063 80.066319 80.070049 80.070718 105.851969 105.853192 105.841297 105.838873 6.929925356057D+02 PT746.500S 2018-03-15T08:34:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N C C C C C C H H H H H -0.450126 -0.172905 -0.235783 -0.218117 -0.035815 0.053285 -0.600071 0.207567 0.270563 -0.366255 0.106708 -0.407330 0.130460 0.319701 0.291625 0.377874 0.338718 0.389902 0.00000 -14.05491 -14.03733 -10.05726 -10.03645 -9.99765 -9.98137 -9.96651 -9.95905 -1.12154 -1.03223 -0.96621 -0.95218 -0.93348 -0.86346 -0.80263 -0.75463 -0.67588 -0.64339 -0.60692 -0.56963 -0.53320 -0.52216 -0.50397 -0.48426 -0.48093 -0.46347 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-0.00275 -0.00016 0.20974 -0.00098 -0.00029 -0.63561 -0.14157 0.00002 -0.12582 0.06763 -0.00036 -0.07844 -0.11541 0.07433 0.15248 -0.19414 0.00013 0.00013 0.00665 -0.10752 0.00048 0.14138 0.00022 0.59235 0.73320 0.00221 0.17635 -0.57881 -0.84513 1.31575 -0.09547 -0.45608 -0.20213 0.34346 0.58798 0.73678 0.04227 -0.54097 -0.64714 -0.01085 -0.33863 0.02470 -0.15776 0.02021 0.13919 0.11056 -0.11631 -0.32470 0.08822 -0.03126 0.05127 -0.07300 -0.00970 -0.03066 0.03406 -0.00725 -0.01202 0.00468 -0.00544 -0.01036 -0.00493 -0.00167 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13236 0.85939 0.95243 0.89218 0.99692 1.17986 1.27016 0.22082 0.41432 0.51939 1.13277 0.85881 0.99231 0.93490 1.35446 0.88250 1.04772 0.43614 0.18692 0.36722 1.13273 0.85889 0.98401 0.94138 0.94792 1.27825 1.06898 0.23494 0.40883 0.40050 1.13255 0.85914 0.97690 0.86126 1.29291 1.05583 1.02225 0.44176 0.22340 0.37623 1.15974 0.83033 0.88735 0.74513 0.92031 1.14089 0.87114 -0.11027 0.29570 0.30249 1.15965 0.83049 0.89139 0.65343 0.97339 0.96549 0.97264 0.13369 0.07511 0.31129 1.15911 0.83122 0.82831 0.75412 0.99377 1.00649 1.14141 0.17987 0.21424 0.48807 1.17426 0.81407 0.75830 0.32970 0.85182 0.85922 0.89884 -0.07293 -0.10353 0.24083 1.17427 0.81401 0.75092 0.43642 0.89395 0.91317 0.83248 -0.12582 -0.22110 0.25571 1.17441 0.81391 0.75964 0.60566 0.91360 0.99273 0.69510 0.04561 0.17250 0.17694 1.17444 0.81406 0.78100 0.25839 0.86919 0.90385 0.76686 -0.03347 0.18090 0.17509 1.17446 0.81399 0.77099 0.56689 0.92024 0.94342 0.70307 0.15479 0.17198 0.18620 1.17462 0.81388 0.80550 0.23055 0.87594 0.83776 0.73417 0.13167 0.09466 0.17455 0.49938 0.17227 0.51029 0.19765 0.46697 0.15599 0.48408 0.17397 0.47061 0.13821 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N C C C C C C H H H H H -0.437821 -0.193745 -0.256433 -0.242220 -0.042826 0.033436 -0.596612 0.249413 0.275993 -0.350106 0.109690 -0.406046 0.126695 0.328347 0.292063 0.377042 0.341950 0.391179 0.00000 -4.76595297e-01 1.64091482e+00 9.29759044e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2114 4.1708 0.0236 4.3432 -67.6716 -81.8861 -73.6828 7.7153 0.1365 0.1365 6.7419 -7.4726 0.7307 7.7153 0.1365 0.1365 -80.6873 26.5356 -5.8659 21.2477 52.6907 -2.5200 0.5507 -5.5852 -1.3729 1.3502 -1873.3523 -909.8359 -69.6658 83.8821 -12.8541 45.0936 -3.2231 -17.4375 -5.2893 -550.2206 -383.2996 -161.8526 1.0728 -5.0418 -7.1612 0 -695.9126854 4.695E-9 7.309E-5 5.0124503,-5.5557081,0.5432578,5.7361355,0.1014829,0.1014877 C01 [X(C6H5N3O4)] -0.4765953 1.6409148 0.0092976 @ 0.000007357 0.000055083 0.000025287 -0.000022750 0.000133615 0.000009097 0.000161261 0.000145262 -0.000005879 0.000046373 0.000007239 0.000036000 -0.000024656 -0.000029615 0.000002908 -0.000230588 -0.000253939 -0.000025571 0.000011636 -0.000012723 -0.000006337 0.000130759 -0.000026710 0.000014282 0.000096739 -0.000061105 0.000021272 -0.000061347 0.000094167 0.000010322 -0.000058708 0.000008021 -0.000030267 0.000072224 0.000068759 0.000014975 -0.000119345 -0.000103366 -0.000098031 0.000009391 -0.000024414 -0.000002435 -0.000010096 -0.000001900 0.000002432 -0.000000397 -0.000005149 0.000032840 0.000003839 0.000007457 -0.000002454 -0.000011693 -0.000000680 0.000001556 178.08189999999996 AuxInfo=1/0/N:10,12,9,8,11,13,7,5,6,1,4,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:18OO1O1O1N2NNC3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s6;;s8s9;s5s7s8;s5s9;s1s4s9;s10;s12;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000271881 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H5N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.08189999999996 0 1 AuxInfo=1/0/N:10,12,9,8,11,13,7,5,6,1,4,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:18OO1O1O1N2NNC3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s6;;s8s9;s5s7s8;s5s9;s1s4s9;s10;s12;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19723.inp" -scrdir="/scratch/" chk=000271881-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 000271881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000256 0.000072 0.001981 0.000524 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.669873e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.9794339816 140 332 140 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:10,12,9,8,11,13,7,5,6,1,4,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:18OO1O1O1N2NNC3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s6;;s8s9;s5s7s8;s5s9;s1s4s9;s10;s12;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.384929 0.000000 7.204713 2.279148 0.000000 2.327943 5.009842 6.482489 0.000000 4.130823 4.830292 4.244128 4.880033 0.000000 6.130920 1.288427 1.308664 5.216518 3.808404 0.000000 6.288557 4.275962 2.660769 6.482910 2.324401 2.991639 0.000000 4.823823 2.372732 2.381421 4.314218 2.457563 1.463555 2.477280 0.000000 2.392202 4.162269 4.812806 2.435895 2.449228 3.758180 4.170933 2.432704 0.000000 3.697260 2.753509 3.643748 2.908988 2.840193 2.462514 3.733398 1.407456 1.408904 0.000000 4.988019 3.703529 2.860354 5.132853 1.385465 2.550639 1.359266 1.447149 2.813624 2.465919 0.000000 2.785215 4.980417 4.995475 3.721852 1.346870 4.233429 3.560964 2.769925 1.428913 2.430855 2.354030 0.000000 1.403827 5.065562 6.120412 1.253958 3.804683 4.954344 5.650944 3.783468 1.480461 2.492843 4.294058 2.555628 0.000000 4.085786 2.408573 3.966116 2.621486 3.934254 2.664348 4.638221 2.170877 2.179980 1.094065 3.461070 3.435026 2.711995 0.000000 2.441477 6.054161 6.062094 4.044292 2.078805 5.327410 4.402999 3.863867 2.188937 3.426361 3.328275 1.094091 2.791662 4.349420 0.000000 7.036330 3.904424 1.907838 6.944501 3.260679 2.642855 1.025655 2.676271 4.783722 4.067099 2.058778 4.401255 6.250497 4.806003 5.320793 0.000000 6.585659 5.291554 3.628586 7.096641 2.456632 4.009530 1.020049 3.375405 4.694093 4.507979 2.042060 3.800446 6.145627 5.487541 4.442469 1.804287 0.000000 0.994492 7.024643 8.037266 2.398867 5.123216 6.905062 7.257952 5.669156 3.249786 4.443537 5.942156 3.776769 1.966916 4.645190 3.401804 7.978499 7.576624 0.000000 C6H5N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:10,12,9,8,11,13,7,5,6,1,4,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:18OO1O1O1N2NNC3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s6;;s8s9;s5s7s8;s5s9;s1s4s9;s10;s12;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 1.4524032 0.5260017 0.3861528 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= 3916 NPrTT= 20791 LenC2= 3591 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -695.540962940421 -695.536039238399 0.004923702023 -693.397361620008 2.138677618391 -695.575877411210 -2.178515791202 -695.765836884674 -0.189959473464 -695.691321890724 0.074514993950 -695.841692520987 -0.150370630263 -695.885621225759 -0.043928704771 -695.908404504846 -0.022783279087 -695.912303286370 -0.003898781524 -695.912600798009 -0.000297511640 -695.912652270754 -0.000051472745 -695.912654337169 -0.000002066415 -695.912683873675 -0.000029536506 -695.912672870079 0.000011003596 -695.912684801132 -0.000011931053 -695.912685436833 -0.000000635700 -695.912685557375 -0.000000120543 -695.912685592894 -0.000000035518 -695.912685598777 -0.000000005884 -695.912685599131 -0.000000000353 -695.912685599172 -0.000000000041 -695.912685599198 -0.000000000026 -695.912685599 23 6.929925304786e+02 -3.147976318800e+03 1.000091668741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120508. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.67D-15 1.75D-09 XBig12= 5.62D+02 1.72D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.67D-15 1.75D-09 XBig12= 3.18D+02 5.32D+00. 54 vectors produced by pass 2 Test12= 7.67D-15 1.75D-09 XBig12= 1.33D+00 1.37D-01. 54 vectors produced by pass 3 Test12= 7.67D-15 1.75D-09 XBig12= 3.01D-03 8.85D-03. 50 vectors produced by pass 4 Test12= 7.67D-15 1.75D-09 XBig12= 9.86D-07 1.14D-04. 14 vectors produced by pass 5 Test12= 7.67D-15 1.75D-09 XBig12= 9.25D-11 1.62D-06. 2 vectors produced by pass 6 Test12= 7.67D-15 1.75D-09 XBig12= 3.78D-14 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 282 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.202 -5.271 125.642 -0.001 -0.004 39.111 369.229 -38.079 354.383 0.014 -0.038 56.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.700S 2018-03-15T08:36:45.000+01:00 -18.82725 -18.81418 -18.81306 -18.78142 -14.22663 -14.05490 -14.03733 -10.05726 -10.03645 -9.99765 -9.98138 -9.96651 -9.95905 -1.12154 -1.03223 -0.96621 -0.95218 -0.93348 -0.86346 -0.80264 -0.75463 -0.67588 -0.64339 -0.60692 -0.56963 -0.53320 -0.52216 -0.50397 -0.48426 -0.48093 -0.46347 -0.44507 -0.42371 -0.42365 -0.40675 -0.40208 -0.38943 -0.35784 -0.32776 -0.30163 -0.29035 -0.28104 -0.27594 -0.25944 -0.25510 -0.24238 -0.23821 -0.15211 -0.10908 -0.08152 -0.01773 0.02322 0.04107 0.05638 0.07269 0.09530 0.10781 0.12378 0.12894 0.13978 0.15225 0.17289 0.18691 0.20094 0.22037 0.22361 0.22476 0.25069 0.26501 0.27443 0.29616 0.29825 0.31486 0.32688 0.33959 0.34615 0.36037 0.37084 0.38138 0.38314 0.39502 0.40750 0.41876 0.42552 0.45353 0.47752 0.49588 0.52510 0.54070 0.54308 0.56233 0.57576 0.59842 0.60827 0.62773 0.64038 0.64346 0.65238 0.66495 0.67797 0.71862 0.73516 0.76529 0.77906 0.79111 0.79703 0.81549 0.83713 0.89593 0.91488 0.93475 0.98194 1.01321 1.01687 1.03049 1.07624 1.08453 1.13931 1.23411 1.32287 1.36041 1.38022 1.47296 1.54134 1.57193 1.70492 1.72554 22.22519 22.44779 22.52449 22.56759 22.60973 22.70250 31.33185 31.43366 31.51257 41.43663 41.44391 41.52730 41.53791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N C C C C C C H H H H H -0.437822 -0.193746 -0.256432 -0.242221 -0.042821 0.033444 -0.596598 0.249400 0.276007 -0.350101 0.109679 -0.406058 0.126695 0.328344 0.292066 0.377038 0.341949 0.391178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N C C C C C C -0.046643 -0.193746 -0.256432 -0.242221 -0.042821 0.033444 0.122389 0.249400 0.276007 -0.021758 0.109679 -0.113992 0.126695 0.00000 4.65274598e-01 1.64418210e+00 8.64829865e-04 1.68202173e+02 -5.27085144e+00 1.25641739e+02 -6.24477660e-04 -4.23695507e-03 3.91113570e+01 -10.0745 -6.8877 -0.0011 -0.0010 -0.0002 0.9035 58.1170 70.0620 112.7038 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 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 58.1135 70.0606 112.7037 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