Gaussian 09 GINC-KIMIK2028 CBGUSER 000077593 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:11,9,12,7,6,8,10,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:16OO1O1NN2C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s6;s2s4s6;s7;s1s3s4;s9;s5s11;s9;s4;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24531.inp" -scrdir="/scratch/" chk=000077593.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 000077593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 6 6 7 9 9 11 11 12 7 10 8 10 8 10 14 6 12 7 8 9 11 13 12 15 16 1.3959 1.4006 1.2254 1.2297 1.3858 1.3924 1.0162 1.3505 1.3531 1.3791 1.4623 1.3886 1.3907 1.0857 1.3882 1.0842 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 6 5 5 7 1 1 6 2 2 4 7 7 11 1 1 3 9 9 12 5 5 11 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 10 14 14 12 7 8 8 6 9 9 4 6 6 11 13 13 3 4 4 12 15 15 11 16 16 119.9448 126.9052 116.5919 116.5029 115.9713 124.0712 116.4825 119.4463 122.6281 118.6296 118.7423 124.6214 120.7644 114.6142 118.9471 120.9219 120.131 120.5585 116.4613 122.9802 118.1001 120.9436 120.9563 124.168 115.1262 120.7058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 10 10 14 14 8 8 14 14 12 12 6 6 5 5 8 8 5 5 7 7 1 1 6 6 7 7 13 13 9 9 15 15 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 7 7 10 10 8 8 8 8 10 10 10 10 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 9 3 4 2 6 2 6 1 3 1 3 7 8 11 16 1 9 1 9 2 4 2 4 11 13 11 13 12 15 12 15 5 16 5 16 0.0468 -179.9287 179.9277 -0.0393 -179.8938 0.0912 0.0511 -179.9639 -0.0334 -179.9995 -179.9784 0.0555 0.0098 -179.9855 -0.012 179.9967 -179.9796 -0.0041 0.0155 179.9911 -0.0978 179.9166 179.9068 -0.0789 179.9764 -0.0215 -0.0001 -179.998 -0.0019 -179.9988 179.996 -0.0009 0.0084 179.9992 -179.9947 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3060 LenP2D= 11274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.37D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01501 0.01632 0.01765 0.01789 0.01840 0.01947 0.02084 0.02216 0.02223 0.02231 0.02237 0.02266 0.02304 0.11774 0.16000 0.16091 0.16198 0.18749 0.22241 0.23580 0.24590 0.24972 0.25034 0.25402 0.26762 0.32397 0.35341 0.35431 0.35567 0.40757 0.41407 0.44128 0.45006 0.45164 0.45381 0.47378 0.47938 0.49262 0.53777 0.58401 0.91095 0.93888 RFO step: Lambda=-9.69189500D-06. 1 2 3 0.00126004 0.00000420 0.00000000 0.00000556 0.00000332 0.00000332 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.66446 2.69201 2.36449 2.33974 2.70447 2.64757 1.93977 2.58153 2.56491 2.68203 2.81996 2.66608 2.65940 2.06560 2.68700 2.06805 2.06890 2.10816 2.26194 2.01530 2.00595 2.05634 2.13082 2.07362 2.07875 2.14799 2.03862 2.09658 2.09635 2.22093 1.96590 2.05149 2.08962 2.14207 2.09450 2.00364 2.18504 2.08050 2.10641 2.09628 2.15064 2.02446 2.10808 0.00063 -3.14101 -3.14015 -0.00107 3.14158 -0.00011 -0.00026 3.14124 0.00085 3.13979 -3.14050 -0.00156 0.00007 3.14143 -0.00006 3.14155 3.14153 -0.00001 0.00017 -3.14138 -0.00031 3.14140 3.14107 -0.00042 3.14159 0.00003 -0.00005 3.14158 0.00005 3.14158 -3.14157 -0.00004 0.00000 3.14157 -3.14153 0.00004 -0.00085 0.00122 -0.00097 -0.00042 0.00021 -0.00090 -0.00024 0.00043 -0.00028 -0.00042 -0.00005 0.00015 -0.00030 0.00010 0.00001 -0.00020 0.00001 -0.00002 -0.00031 -0.00013 0.00044 -0.00002 -0.00001 -0.00007 0.00009 -0.00001 0.00017 -0.00015 -0.00007 -0.00012 0.00019 0.00027 0.00000 -0.00027 -0.00042 0.00007 0.00035 -0.00017 0.00006 0.00011 0.00008 -0.00012 0.00003 -0.00002 -0.00002 -0.00009 0.00005 0.00002 0.00002 0.00002 0.00003 -0.00006 0.00009 -0.00006 0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00170 -0.00011 -0.00026 0.00195 -0.00099 0.00012 -0.00002 -0.00051 0.00022 -0.00202 0.00043 -0.00041 -0.00011 0.00010 0.00006 -0.00006 -0.00063 0.00077 -0.00144 0.00067 0.00060 -0.00041 0.00054 -0.00013 0.00093 -0.00074 -0.00020 -0.00140 0.00161 -0.00022 0.00026 -0.00117 0.00091 -0.00037 -0.00072 0.00109 -0.00007 0.00053 -0.00046 -0.00018 0.00072 -0.00054 0.00002 0.00003 0.00039 -0.00013 -0.00016 -0.00018 -0.00011 -0.00014 0.00023 -0.00032 0.00019 -0.00037 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00005 0.00008 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00188 0.00272 -0.00090 -0.00038 0.00053 -0.00172 -0.00051 0.00068 -0.00065 -0.00069 0.00005 0.00017 -0.00066 0.00035 0.00030 -0.00049 0.00004 -0.00002 -0.00101 -0.00123 0.00223 -0.00040 0.00029 -0.00053 0.00024 -0.00015 0.00068 -0.00053 -0.00006 -0.00050 0.00056 0.00081 0.00045 -0.00126 -0.00186 0.00039 0.00150 -0.00072 0.00004 0.00068 0.00055 -0.00103 0.00048 -0.00163 -0.00165 -0.00567 0.00353 0.00090 0.00141 0.00118 0.00169 -0.00362 0.00612 -0.00390 0.00584 -0.00030 0.00057 0.00020 0.00010 0.00012 0.00015 -0.00075 -0.00072 0.00061 0.00006 0.00146 0.00090 0.00013 0.00002 0.00010 0.00000 -0.00019 -0.00004 -0.00008 0.00007 0.00004 0.00015 -0.00011 0.00000 -0.00199 0.00442 -0.00102 -0.00064 0.00248 -0.00271 -0.00040 0.00066 -0.00116 -0.00047 -0.00197 0.00060 -0.00107 0.00024 0.00040 -0.00043 -0.00002 -0.00065 -0.00024 -0.00267 0.00291 0.00021 -0.00012 0.00002 0.00011 0.00078 -0.00005 -0.00073 -0.00145 0.00111 0.00034 0.00107 -0.00072 -0.00035 -0.00225 -0.00034 0.00257 -0.00079 0.00057 0.00022 0.00037 -0.00031 -0.00006 -0.00160 -0.00162 -0.00526 0.00340 0.00074 0.00122 0.00107 0.00155 -0.00339 0.00580 -0.00372 0.00548 -0.00027 0.00055 0.00020 0.00010 0.00011 0.00012 -0.00072 -0.00071 0.00067 0.00015 0.00147 0.00094 0.00012 0.00002 0.00011 0.00001 -0.00018 -0.00004 -0.00007 0.00006 0.00003 0.00012 -0.00011 -0.00001 2.66247 2.69642 2.36347 2.33909 2.70695 2.64486 1.93937 2.58219 2.56376 2.68156 2.81798 2.66668 2.65833 2.06584 2.68740 2.06762 2.06888 2.10751 2.26170 2.01264 2.00885 2.05655 2.13070 2.07364 2.07885 2.14877 2.03857 2.09585 2.09490 2.22204 1.96624 2.05256 2.08890 2.14172 2.09225 2.00330 2.18762 2.07971 2.10698 2.09650 2.15101 2.02415 2.10802 -0.00097 3.14056 3.13777 0.00233 -3.14086 0.00111 0.00081 -3.14040 -0.00254 -3.13760 3.13897 0.00391 -0.00020 -3.14120 0.00013 -3.14153 -3.14155 0.00011 -0.00055 3.14110 0.00036 3.14154 -3.14065 0.00053 -3.14148 0.00005 0.00006 3.14158 -0.00012 3.14154 3.14154 0.00002 0.00003 -3.14149 3.14155 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001223 0.000272 0.005674 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.729098e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 6 6 7 9 9 11 11 12 7 10 8 10 8 10 14 6 12 7 8 9 11 13 12 15 16 1.41 1.4245 1.2512 1.2381 1.4311 1.401 1.0265 1.3661 1.3573 1.4193 1.4923 1.4108 1.4073 1.0931 1.4219 1.0944 1.0948 -DE/DX = -0.0009|-DE/DX = 0.0012|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 7 8 8 10 6 5 5 7 1 1 6 2 2 4 7 7 11 1 1 3 9 9 12 5 5 11 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 10 14 14 12 7 8 8 6 9 9 4 6 6 11 13 13 3 4 4 12 15 15 11 16 16 120.7884 129.5995 115.4683 114.9322 117.8198 122.0869 118.8097 119.1034 123.0707 116.8044 120.125 120.1122 127.2502 112.6376 117.5419 119.7265 122.7316 120.0058 114.8003 125.1937 119.2038 120.6882 120.108 123.2226 115.9932 120.7842 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 10 7 7 10 10 14 14 8 8 14 14 12 12 6 6 5 5 8 8 5 5 7 7 1 1 6 6 7 7 13 13 9 9 15 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 7 7 10 10 8 8 8 8 10 10 10 10 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 9 3 4 2 6 2 6 1 3 1 3 7 8 11 16 1 9 1 9 2 4 2 4 11 13 11 13 12 15 12 15 5 16 5 0.0362 180.0336 180.0824 -0.0614 -180.0007 -0.0065 -0.0146 -180.0205 0.0489 -180.1035 180.0628 -0.0896 0.0038 -180.0091 -0.0036 -180.0023 -180.0033 -0.0006 0.0096 180.0123 -0.0176 179.9887 -180.0301 -0.0238 -180.0003 0.0016 -0.0029 179.999 0.0031 179.9995 180.0011 -0.0024 0.0001 -180.0012 180.0037 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,12,7,6,8,10,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:16OO1O1NN2C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s6;s2s4s6;s7;s1s3s4;s9;s5s11;s9;s4;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.077715 0.000000 2.285862 4.618740 0.000000 2.374508 2.313361 2.305459 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13233 0.85929 0.95356 0.88120 0.98022 1.20511 1.26435 0.10734 0.37528 0.45428 1.13251 0.85914 0.97938 0.84537 1.32936 1.06522 0.99193 0.43104 0.19431 0.34153 1.13253 0.85915 0.98109 0.83658 1.08027 1.26330 1.04045 0.22831 0.38703 0.36584 1.15914 0.83109 0.83460 0.70033 1.01370 0.97413 1.15969 0.17662 0.09216 0.46278 1.15982 0.83017 0.90016 0.75466 0.92785 1.17579 0.80746 -0.12191 0.25135 0.25262 1.17419 0.81392 0.76253 0.37458 0.90850 0.92049 0.82872 0.03253 0.10335 0.23921 1.17432 0.81389 0.77566 0.25811 0.80634 0.95082 0.83110 -0.04686 -0.06182 0.19441 1.17440 0.81399 0.79587 0.13768 0.88869 0.89902 0.75970 0.11986 0.05903 0.15080 1.17433 0.81409 0.75726 0.51787 0.92124 0.96588 0.75574 -0.00192 0.17746 0.21493 1.17443 0.81434 0.79689 0.13744 0.84818 0.84743 0.80215 0.08852 0.17321 0.14585 1.17438 0.81409 0.76237 0.49076 0.94622 0.93915 0.74576 0.05058 -0.02453 0.22475 1.17437 0.81413 0.77079 0.49082 0.93369 0.92164 0.75400 0.15791 0.14490 0.21195 0.51227 0.20694 0.48258 0.13960 0.51526 0.23168 0.51909 0.21696 3.0570 -2.5659 -0.0015 3.9912 -63.0338 -78.4597 -66.9860 -14.5162 -0.0027 -0.0085 6.4594 -8.9665 2.5071 -14.5162 -0.0027 -0.0085 59.5257 -40.1042 0.0091 10.9823 21.8830 -0.0029 -7.5948 2.5041 -0.0146 0.0140 -1430.8476 -822.1703 -64.0755 -113.9232 -0.1004 -29.7858 -0.0515 0.0071 0.0182 -365.8248 -266.4506 -136.0472 -0.0465 0.0316 8.8905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,12,7,6,8,10,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:16OO1O1NN2C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s6;s2s4s6;s7;s1s3s4;s9;s5s11;s9;s4;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.163867 0.000000 2.307903 4.668785 0.000000 2.380457 2.326055 2.344227 0.000000 3.736846 2.914884 5.517667 3.692892 0.000000 2.487221 2.460242 4.151668 2.432906 1.366085 0.000000 1.409971 3.693671 3.586340 2.734616 2.437285 1.419270 0.000000 2.917032 1.251234 3.692311 1.431146 2.461256 1.492257 2.510261 0.000000 2.402609 4.903093 4.710511 4.144401 2.853711 2.452483 1.410830 3.809426 0.000000 1.424549 3.658915 1.238136 1.401033 4.279887 2.913815 2.464471 2.562659 3.723977 0.000000 3.682025 5.126965 5.962703 4.987076 2.445167 2.773947 2.409784 4.266150 1.407295 4.873326 0.000000 4.163292 4.268731 6.256812 4.763798 1.357294 2.332187 2.753446 3.698777 2.440277 5.054135 1.421899 0.000000 2.607066 5.842859 4.800245 4.755561 3.946447 3.441145 2.171314 4.680321 1.093068 4.030493 2.199721 3.451930 0.000000 3.295035 2.505122 2.548620 1.026482 4.526097 3.360940 3.760951 2.089320 5.170350 2.056462 5.994365 5.685258 5.757700 0.000000 4.577223 6.195771 6.883739 6.058799 3.421111 3.867424 3.414673 5.359676 2.179482 5.853255 1.094366 2.186455 2.556940 7.072273 0.000000 5.257823 4.899435 7.329905 5.726415 2.084077 3.306044 3.847881 4.544704 3.439088 6.116620 2.194057 1.094815 4.374626 6.598310 2.531206 0.000000 1.6490089 0.8490998 0.5604933 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= 125 126 126 126 126 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3055 LenP2D= 11198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -603.315236261431 -602.837500520119 0.477735741312 -603.290015338971 -0.452514818851 -603.586143100387 -0.296127761416 -603.584654809303 0.001488291084 -603.591111456979 -0.006456647676 -603.591912180567 -0.000800723588 -603.591944872277 -0.000032691710 -603.591949619353 -0.000004747077 -603.591950673991 -0.000001054638 -603.592017525994 -0.000066852003 -603.592017485209 0.000000040785 -603.592017619602 -0.000000134393 -603.592017671150 -0.000000051548 -603.592017677636 -0.000000006487 -603.592017677889 -0.000000000252 -603.592017677903 -0.000000000014 -603.592017677921 -0.000000000019 -603.592017678 18 6.017626590550e+02 -2.739231023112e+03 8.700048682645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20271973e+00 -1.00951530e+00 -5.79171314e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 0.000950219 -0.008475572 0.000030816 -0.013083916 0.046145709 -0.000003005 -0.013638490 -0.009944231 0.000032999 -0.006987090 -0.004861658 0.000025478 0.010942529 0.000233004 -0.000016682 -0.002220138 0.011483500 -0.000018222 0.001161207 -0.015113980 -0.000027350 0.017747543 -0.007427880 0.000050969 0.001681423 -0.024443972 0.000025804 -0.009848823 0.003729425 -0.000100563 0.002425404 -0.012217050 0.000004306 0.010775455 0.024466705 0.000007538 -0.003540203 -0.005457627 0.000002804 -0.008012517 0.002194453 -0.000003047 0.005089826 -0.003406951 -0.000002620 0.006557571 0.003096125 -0.000009225 0.046145709 0.010576894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.602512484275 -603.602627779773 -0.000115295497 -603.602554238682 0.000073541091 -603.602649203587 -0.000094964905 -603.602653472099 -0.000004268512 -603.602653566558 -0.000000094459 -603.602653628342 -0.000000061785 -603.602653631377 -0.000000003034 -603.602653631867 -0.000000000491 -603.602653631909 -0.000000000042 -603.602653631917 -0.000000000008 -603.602653632 11 6.010146511706e+02 -2.715678868187e+03 8.587133729320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.861413 -18.791430 -18.780995 -14.085641 -14.041341 -10.096501 -10.051145 -10.025263 -9.991290 -9.972606 -9.964731 -9.960955 -1.066789 -0.995558 -0.991320 -0.908981 -0.891399 -0.779295 -0.749996 -0.666941 -0.645899 -0.610125 -0.572032 -0.560386 -0.497291 -0.483554 -0.468485 -0.455088 -0.416310 -0.405375 -0.404270 -0.394454 -0.394324 -0.383216 -0.364355 -0.342089 -0.295150 -0.279587 -0.277837 -0.260713 -0.246788 -0.238424 -0.125238 -0.092168 -0.067920 -0.014991 0.015089 0.053913 0.070582 0.078660 0.101041 0.105769 0.112486 0.128840 0.158133 0.167953 0.175277 0.203020 0.207526 0.219625 0.237715 0.246322 0.251327 0.266913 0.275644 0.295054 0.295796 0.307503 0.316413 0.325019 0.340262 0.347803 0.361856 0.373886 0.376876 0.389319 0.412990 0.426661 0.443765 0.463702 0.488945 0.524325 0.527455 0.537440 0.550591 0.590121 0.595831 0.621100 0.626416 0.650169 0.685080 0.695508 0.709244 0.759747 0.770364 0.802253 0.815586 0.826957 0.862131 0.863404 0.882075 0.909759 0.920612 0.955252 1.011803 1.025594 1.050452 1.097399 1.126087 1.201308 1.301353 1.346186 1.447626 1.581958 1.667723 1.693211 22.231049 22.334894 22.438875 22.474706 22.553443 22.605798 22.684091 31.402894 31.499963 41.463484 41.496521 41.522685 29.114510 29.116994 29.116903 22.043940 22.045694 15.959005 15.956658 15.954888 15.952758 15.955425 15.954438 15.955330 2.439541 2.558473 2.695440 1.888249 2.270326 1.814105 1.798268 1.729521 1.973198 1.792743 1.715841 1.526047 1.632703 1.450924 1.392155 1.472966 2.267091 1.354380 1.685453 2.364253 1.564464 1.641947 2.363868 1.751503 1.363111 2.445816 2.177317 1.817058 2.417277 2.016748 1.877250 1.725074 2.250033 2.120431 2.491712 1.774116 2.257030 2.034305 2.129219 1.499386 1.598073 2.263926 1.674242 1.700825 1.223439 1.144378 1.469300 2.003764 1.164037 1.257783 1.975783 2.240054 1.745309 1.298092 1.729068 1.777765 1.312356 1.551791 1.394300 2.397399 2.380288 1.979267 2.748009 1.472595 2.245490 1.516604 3.423989 2.348114 3.356994 2.133947 1.863015 2.974768 3.148070 2.408643 2.140534 2.095797 2.405139 2.267824 2.334354 2.667237 2.536742 2.571489 2.642236 2.937314 2.610546 2.716628 2.772708 2.807956 2.560322 2.628650 2.653305 2.833504 2.777399 2.963617 2.887607 2.625912 3.012064 2.698206 3.569596 3.089135 3.768020 5.074508 5.211746 5.360792 57.409255 57.396741 57.409155 57.402297 57.396582 57.393588 57.385933 80.076804 80.069092 105.848407 105.843273 105.843253 6.010146511706D+02 PT325.200S 2017-06-18T00:06:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.212961 -0.169789 -0.174563 -0.404232 0.062017 -0.158025 0.304026 0.200972 -0.296866 0.171546 -0.123544 -0.374200 0.280792 0.377820 0.253057 0.263951 0.00000 -10.09650 -10.05115 -10.02526 -9.99129 -9.97261 -9.96473 -9.96095 -1.06679 -0.99556 -0.99132 -0.90898 -0.89140 -0.77929 -0.75000 -0.66694 -0.64590 -0.61013 -0.57203 -0.56039 -0.49729 -0.48355 -0.46849 -0.45509 -0.41631 -0.40538 -0.40427 -0.39445 -0.39432 -0.38322 -0.36435 -0.34209 -0.29515 -0.27959 -0.27784 -0.26071 -0.24679 -0.23842 -0.12524 -0.09217 -0.06792 -0.01499 0.01509 0.05391 0.07058 0.07866 0.10104 0.10577 0.11249 0.12884 0.15813 0.16795 0.17528 0.20302 0.20753 0.21963 0.23771 0.24632 0.25133 0.26691 0.27564 0.29505 0.29580 0.30750 0.31641 0.32502 0.34026 0.34780 0.36186 0.37389 0.37688 0.38932 0.41299 0.42666 0.44376 0.46370 0.48894 0.52432 0.52745 0.53744 0.55059 0.59012 0.59583 0.62110 0.62642 0.65017 0.68508 0.69551 0.70924 0.75975 0.77036 0.80225 0.81559 0.82696 0.86213 0.86340 0.88207 0.90976 0.92061 0.95525 1.01180 1.02559 1.05045 1.09740 1.12609 1.20131 1.30135 1.34619 1.44763 1.58196 1.66772 1.69321 22.23105 22.33489 22.43888 22.47471 22.55344 22.60580 22.68409 31.40289 31.49996 41.46348 41.49652 41.52269 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 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H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13237 0.85926 0.95484 0.89009 0.97090 1.20100 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.231072 -0.183056 -0.176451 -0.425441 0.040769 -0.113005 0.289588 0.209676 -0.277568 0.186997 -0.124039 -0.358537 0.280272 0.375835 0.246479 0.259554 0.00000 1.30775706e+00 -1.03111157e+00 -9.07120304e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3240 -2.6208 -0.0023 4.2329 -62.8420 -78.9701 -67.5688 -14.0958 0.0084 0.0040 6.9516 -9.1765 2.2249 -14.0958 0.0084 0.0040 61.4581 -44.8976 0.0408 13.5534 20.5575 -0.0087 -7.6498 2.0271 0.0164 -0.0114 -1459.7812 -865.8328 -65.2102 -109.9661 0.0939 -20.6613 0.0616 0.0415 0.0601 -384.6753 -275.5884 -142.7396 0.0428 0.0330 11.0332 0 -603.6026536 7.887E-9 5.458E-4 5.1683738,-6.822509,1.6541353,-10.4799004,0.0062803,0.0029899 C01 [X(C7H4N2O3)] 1.3077571 -1.0311116 -0.0009071 @ 0.001655464 -0.000426329 -0.000079791 0.000024209 -0.000969318 0.000003916 0.000523415 -0.000117937 -0.000136715 -0.000946366 -0.000946931 -0.000073260 0.000651011 0.000099605 -0.000004503 -0.000433189 -0.000542119 0.000011102 -0.000953467 -0.000087144 -0.000018970 0.000239856 0.000859617 -0.000020176 0.000296646 0.000595314 -0.000002681 -0.001110791 0.001810425 0.000325642 0.000146449 -0.000505188 0.000007630 -0.000371752 0.000065329 -0.000000565 0.000118431 -0.000117941 -0.000000284 0.000360937 0.000105651 -0.000009426 -0.000176028 0.000100604 -0.000001597 -0.000024826 0.000076363 -0.000000324 160.0865 AuxInfo=1/0/N:11,9,12,7,6,8,10,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:16OO1O1NN2C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s6;s2s4s6;s7;s1s3s4;s9;s5s11;s9;s4;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000077593 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,9,12,7,6,8,10,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:16OO1O1NN2C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s6;s2s4s6;s7;s1s3s4;s9;s5s11;s9;s4;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24868.inp" -scrdir="/scratch/" chk=000077593-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 000077593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001848 0.000548 0.007124 0.001964 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.498117e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.3481634146 128 304 128 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,12,7,6,8,10,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:16OO1O1NN2C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s6;s2s4s6;s7;s1s3s4;s9;s5s11;s9;s4;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.163867 0.000000 2.307903 4.668786 0.000000 2.380457 2.326055 2.344228 0.000000 3.736846 2.914884 5.517668 3.692892 0.000000 2.487221 2.460242 4.151668 2.432905 1.366086 0.000000 1.409971 3.693671 3.586340 2.734615 2.437286 1.419270 0.000000 2.917032 1.251234 3.692311 1.431146 2.461257 1.492257 2.510261 0.000000 2.402609 4.903094 4.710511 4.144401 2.853711 2.452484 1.410830 3.809427 0.000000 1.424549 3.658916 1.238136 1.401034 4.279888 2.913815 2.464470 2.562660 3.723977 0.000000 3.682025 5.126965 5.962703 4.987076 2.445168 2.773948 2.409784 4.266151 1.407295 4.873326 0.000000 4.163292 4.268731 6.256812 4.763798 1.357295 2.332188 2.753447 3.698777 2.440277 5.054136 1.421899 0.000000 2.607066 5.842859 4.800245 4.755561 3.946448 3.441145 2.171314 4.680321 1.093068 4.030493 2.199721 3.451930 0.000000 3.295035 2.505123 2.548620 1.026482 4.526098 3.360940 3.760950 2.089320 5.170350 2.056462 5.994365 5.685259 5.757700 0.000000 4.577222 6.195770 6.883739 6.058798 3.421110 3.867424 3.414673 5.359676 2.179482 5.853254 1.094365 2.186454 2.556940 7.072272 0.000000 5.257823 4.899435 7.329905 5.726414 2.084076 3.306044 3.847881 4.544703 3.439088 6.116620 2.194057 1.094814 4.374626 6.598310 2.531206 0.000000 C7H4N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,12,7,6,8,10,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:16OO1O1NN2C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s6;s2s4s6;s7;s1s3s4;s9;s5s11;s9;s4;s11;s12;/rC:;;;;;;;;;;;;;;;; 1.6490085 0.8490998 0.5604932 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3055 LenP2D= 11198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -603.328566762268 -602.788951664461 0.539615097807 -603.254660912966 -0.465709248505 -603.597031834795 -0.342370921828 -603.593237950109 0.003793884686 -603.598829447628 -0.005591497519 -603.602580921857 -0.003751474229 -603.602586245823 -0.000005323966 -603.602602493651 -0.000016247829 -603.602663367695 -0.000060874044 -603.602660299869 0.000003067826 -603.602663671135 -0.000003371266 -603.602663751599 -0.000000080463 -603.602663775161 -0.000000023562 -603.602663777952 -0.000000002792 -603.602663778027 -0.000000000075 -603.602663778043 -0.000000000016 -603.602663778044 0.000000000000 -603.602663778 18 6.010146232914e+02 -2.715678753064e+03 8.587133025796e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163188. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.08D-15 1.96D-09 XBig12= 3.05D+02 1.02D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 1.27D+02 2.05D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 8.11D-01 9.98D-02. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 1.58D-03 4.38D-03. 44 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 5.54D-07 7.39D-05. 15 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 3.10D-11 9.67D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 1.02D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.676 0.134 108.459 -0.010 -0.014 38.240 275.378 14.352 267.472 -0.039 -0.045 56.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT460.700S 2017-06-18T00:08:30.000+02:00 -18.86142 -18.79143 -18.78100 -14.08564 -14.04134 -10.09650 -10.05115 -10.02527 -9.99129 -9.97261 -9.96473 -9.96096 -1.06679 -0.99556 -0.99132 -0.90898 -0.89140 -0.77929 -0.75000 -0.66694 -0.64590 -0.61013 -0.57203 -0.56039 -0.49729 -0.48356 -0.46849 -0.45509 -0.41631 -0.40538 -0.40427 -0.39445 -0.39432 -0.38322 -0.36436 -0.34209 -0.29515 -0.27959 -0.27784 -0.26071 -0.24679 -0.23842 -0.12524 -0.09217 -0.06792 -0.01499 0.01509 0.05392 0.07058 0.07866 0.10104 0.10577 0.11248 0.12884 0.15813 0.16795 0.17527 0.20301 0.20752 0.21962 0.23769 0.24634 0.25132 0.26691 0.27564 0.29505 0.29579 0.30750 0.31641 0.32501 0.34027 0.34780 0.36185 0.37387 0.37686 0.38932 0.41298 0.42666 0.44376 0.46370 0.48895 0.52433 0.52745 0.53744 0.55059 0.59011 0.59583 0.62110 0.62641 0.65017 0.68508 0.69551 0.70925 0.75976 0.77037 0.80227 0.81560 0.82696 0.86214 0.86341 0.88209 0.90977 0.92062 0.95527 1.01182 1.02560 1.05047 1.09740 1.12610 1.20131 1.30135 1.34619 1.44764 1.58195 1.66771 1.69319 22.23105 22.33489 22.43887 22.47471 22.55344 22.60580 22.68409 31.40290 31.49996 41.46348 41.49652 41.52269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.231054 -0.183043 -0.176453 -0.425411 0.040777 -0.112948 0.289529 0.209621 -0.277557 0.186984 -0.124050 -0.358548 0.280267 0.375840 0.246487 0.259560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.231054 -0.183043 -0.176453 -0.049571 0.040777 -0.112948 0.289529 0.209621 0.002710 0.186984 0.122437 -0.098988 0.00000 1.34136504e+00 -9.87008681e-01 -9.07367843e-04 1.40676091e+02 1.34109246e-01 1.08459103e+02 -9.62030587e-03 -1.35192518e-02 3.82398061e+01 -2.5292 -0.0003 0.0005 0.0012 7.6425 9.3451 83.2805 133.6009 150.0695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.2536 133.5983 150.0676 267.6469 275.0972 348.3536 425.3708 430.0707 463.0005 515.7891 522.3132 614.1910 651.9422 656.2683 679.3568 735.6994 769.9051 798.9664 816.6041 827.8370 879.2857 933.0177 987.7320 1038.8200 1066.8361 1123.5265 1160.4110 1201.1312 1240.1540 1312.1575 1335.0728 1385.9072 1412.2908 1433.6589 1549.7556 1579.8771 1662.0189 1717.8442 3147.3772 3166.4357 3186.8462 3509.3146 7.8248 5.8950 8.4288 5.8751 7.7203 12.8697 11.0736 4.1295 8.2579 4.3022 10.9940 7.0771 8.2913 2.7453 7.3678 8.2158 1.6961 4.4661 1.3942 5.9077 9.8705 1.3767 1.3823 2.4258 4.3255 1.7823 6.0610 2.0677 3.2983 2.7104 11.2079 1.5061 2.6946 2.2901 6.5930 7.1944 7.8342 9.4904 1.0889 1.0940 1.0991 1.0768 0.0320 0.0620 0.1118 0.2480 0.3442 0.9202 1.1805 0.4500 1.0430 0.6744 1.7671 1.5729 2.0763 0.6966 2.0035 2.6200 0.5923 1.6797 0.5478 2.3854 4.4962 0.7061 0.7945 1.5424 2.9006 1.3255 4.8086 1.7576 2.9888 2.7495 11.7702 1.7044 3.1666 2.7732 9.3295 10.5801 12.7502 16.5007 6.3551 6.4624 6.5767 7.8134 0.0800 4.9716 9.5246 0.2974 0.3618 14.9063 5.4158 0.0005 8.6734 0.1338 3.4355 10.0435 2.5332 0.2831 0.0016 5.9462 143.8204 33.6427 46.2293 27.5809 57.8311 0.0374 1.4748 3.3400 7.2145 49.8429 112.7813 131.3571 55.7021 192.3201 11.6282 4.1188 65.3998 44.2249 7.8270 59.0923 294.6063 611.5614 3.5152 14.6377 3.3714 69.4489 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 0.35 0.00 0.00 0.02 0.00 0.00 0.27 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 -0.24 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.43 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.54 0.00 0.00 0.31 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 0.23 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 -0.34 0.00 0.00 -0.39 0.00 0.00 -0.58 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.34 0.00 0.00 0.30 0.00 0.00 -0.56 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.67 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.31 0.00 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