Gaussian 09 GINC-KIMIK2064 CBGUSER 000078348 EM64L-G09RevD.01 13-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 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18OON2N2C3C3C3C3CCHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s1;s2;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19021.inp" -scrdir="/scratch/" chk=000078348.chk nprocshared=4 mem=3GB #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 000078348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 2 3 3 4 5 5 5 6 6 9 9 9 10 10 10 7 9 8 10 4 7 8 6 7 11 8 12 13 14 15 16 17 18 1.3677 1.4237 1.3678 1.4237 1.3601 1.3499 1.35 1.3838 1.3804 1.0845 1.3804 1.0846 1.0951 1.095 1.0941 1.0951 1.0939 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 3 6 6 7 5 5 8 1 1 3 2 2 4 1 1 1 13 13 14 2 2 2 16 16 17 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 7 8 7 11 11 8 12 12 3 5 5 4 6 6 13 14 15 14 15 15 16 17 18 17 18 18 116.8312 116.8311 119.1726 119.1658 117.9072 120.6702 121.4226 117.9072 120.6747 121.4181 117.329 119.7466 122.9244 117.3308 119.7464 122.9228 110.9706 110.9795 107.9201 110.8658 107.9831 107.9788 110.9764 107.9188 110.9777 107.9815 110.8619 107.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 10 10 8 8 8 7 4 4 3 3 7 7 11 11 6 6 11 11 5 5 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 9 9 9 8 8 10 10 10 4 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8 3 5 13 14 15 4 6 16 17 18 8 1 5 2 6 8 12 8 12 1 3 1 3 2 4 2 4 -0.0619 179.9889 61.9073 -61.8375 -179.965 -0.0491 -179.9978 -61.8366 -179.9649 61.9061 0.0102 -179.9482 -0.0007 -179.9578 -0.0108 0.0078 179.994 179.9832 -0.0307 179.9378 -0.0084 -0.0373 -179.9835 179.9473 0.0015 -0.0388 -179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 108 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= 2926 NPrTT= 15112 LenC2= 2773 LenP2D= 10018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01378 0.01378 0.02118 0.02119 0.02149 0.02297 0.02303 0.02321 0.02328 0.02337 0.02350 0.10273 0.10604 0.10789 0.10789 0.11757 0.16000 0.16000 0.16000 0.16000 0.16000 0.16129 0.16320 0.21798 0.22473 0.24693 0.25000 0.25000 0.25000 0.27871 0.34229 0.34231 0.34235 0.34250 0.34352 0.34490 0.35453 0.35549 0.37462 0.41907 0.45899 0.46373 0.48081 0.51226 0.51410 0.53106 0.53279 0.56131 RFO step: Lambda=-2.09230163D-05 EMin= 1.37820571D-02 1 2 3 0.00167378 0.00000231 0.00000000 0.00000413 0.00000373 0.00000373 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 A27 A28 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 2.61386 2.79414 2.61385 2.79414 2.61159 2.57179 2.57177 2.63214 2.70223 2.06491 2.70222 2.06490 2.08601 2.08601 2.07848 2.08600 2.07850 2.08601 2.03566 2.03567 2.07565 2.07567 2.04489 2.14164 2.09665 2.04489 2.14163 2.09666 2.07672 2.04384 2.16263 2.07672 2.04383 2.16263 1.92994 1.92994 1.82008 1.89252 1.94564 1.94567 1.92994 1.82007 1.92994 1.94567 1.89252 1.94564 -0.00008 3.14158 1.04853 -1.04784 -3.14127 -0.00007 3.14158 -1.04787 -3.14129 1.04851 0.00001 -3.14155 -0.00002 -3.14155 -0.00003 -0.00006 3.14155 3.14157 -0.00001 3.14157 0.00004 -0.00005 -3.14158 3.14158 0.00005 -0.00003 -3.14156 0.00012 0.00054 0.00012 0.00054 0.00126 -0.00193 -0.00192 -0.00099 -0.00064 -0.00014 -0.00064 -0.00013 -0.00032 -0.00032 -0.00024 -0.00032 -0.00025 -0.00032 -0.00016 -0.00016 -0.00011 -0.00012 0.00009 0.00009 -0.00019 0.00009 0.00009 -0.00019 0.00016 -0.00018 0.00002 0.00016 -0.00018 0.00002 -0.00007 -0.00007 -0.00001 0.00043 -0.00015 -0.00015 -0.00007 -0.00001 -0.00007 -0.00015 0.00043 -0.00015 0.00000 0.00000 0.00022 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00022 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 0.00083 0.00436 0.00083 0.00436 0.00271 -0.00218 -0.00219 -0.00176 0.00050 -0.00042 0.00050 -0.00042 -0.00072 -0.00072 -0.00103 -0.00072 -0.00104 -0.00072 -0.00114 -0.00114 -0.00031 -0.00030 0.00011 0.00230 -0.00241 0.00010 0.00230 -0.00241 0.00134 -0.00154 0.00020 0.00134 -0.00154 0.00020 -0.00208 -0.00208 -0.00032 0.00019 0.00212 0.00212 -0.00208 -0.00032 -0.00208 0.00212 0.00019 0.00212 0.00002 0.00007 -0.00130 0.00123 -0.00004 0.00001 0.00006 0.00122 -0.00003 -0.00129 0.00000 0.00005 -0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00019 -0.00045 -0.00019 -0.00045 0.00145 -0.00248 -0.00247 -0.00123 -0.00086 0.00004 -0.00086 0.00005 -0.00038 -0.00038 0.00001 -0.00038 0.00001 -0.00038 -0.00075 -0.00076 -0.00035 -0.00036 -0.00011 -0.00022 0.00033 -0.00011 -0.00021 0.00033 -0.00011 -0.00035 0.00047 -0.00012 -0.00035 0.00047 0.00103 0.00105 -0.00143 0.00381 -0.00232 -0.00234 0.00105 -0.00142 0.00103 -0.00233 0.00380 -0.00232 0.00006 -0.00012 0.00297 -0.00315 -0.00009 0.00006 -0.00012 -0.00313 -0.00008 0.00297 0.00000 -0.00017 0.00003 -0.00016 0.00003 0.00011 0.00009 0.00008 0.00006 0.00010 -0.00009 0.00013 -0.00006 0.00010 -0.00009 0.00012 -0.00007 0.00063 0.00391 0.00064 0.00391 0.00415 -0.00467 -0.00466 -0.00299 -0.00036 -0.00038 -0.00036 -0.00037 -0.00110 -0.00110 -0.00102 -0.00110 -0.00103 -0.00110 -0.00189 -0.00190 -0.00066 -0.00067 0.00000 0.00208 -0.00208 -0.00001 0.00209 -0.00208 0.00123 -0.00189 0.00067 0.00122 -0.00189 0.00067 -0.00106 -0.00104 -0.00176 0.00398 -0.00021 -0.00022 -0.00105 -0.00175 -0.00106 -0.00022 0.00398 -0.00021 0.00008 -0.00005 0.00168 -0.00193 -0.00012 0.00007 -0.00006 -0.00192 -0.00012 0.00168 0.00000 -0.00012 0.00002 -0.00011 0.00003 0.00009 0.00007 0.00005 0.00003 0.00007 -0.00007 0.00011 -0.00003 0.00007 -0.00007 0.00009 -0.00005 2.61449 2.79805 2.61449 2.79805 2.61574 2.56712 2.56711 2.62915 2.70186 2.06453 2.70187 2.06453 2.08491 2.08491 2.07746 2.08491 2.07746 2.08491 2.03378 2.03377 2.07499 2.07500 2.04489 2.14372 2.09457 2.04489 2.14372 2.09457 2.07794 2.04194 2.16330 2.07794 2.04194 2.16330 1.92888 1.92890 1.81832 1.89650 1.94543 1.94545 1.92890 1.81832 1.92888 1.94545 1.89650 1.94543 0.00000 3.14152 1.05021 -1.04977 -3.14139 0.00000 3.14152 -1.04979 -3.14140 1.05020 0.00001 3.14152 0.00000 3.14152 0.00000 0.00003 -3.14156 -3.14156 0.00003 -3.14154 -0.00002 0.00005 3.14157 -3.14154 -0.00002 0.00006 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001926 0.000421 0.005332 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.066801e-05 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 2 3 3 4 5 5 5 6 6 9 9 9 10 10 10 7 9 8 10 4 7 8 6 7 11 8 12 13 14 15 16 17 18 1.3832 1.4786 1.3832 1.4786 1.382 1.3609 1.3609 1.3929 1.43 1.0927 1.43 1.0927 1.1039 1.1039 1.0999 1.1039 1.0999 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0013|-DE/DX = -0.0019|-DE/DX = -0.0019|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 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 7 8 4 3 6 6 7 5 5 8 1 1 3 2 2 4 1 1 1 13 13 14 2 2 2 16 16 17 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 7 8 7 11 11 8 12 12 3 5 5 4 6 6 13 14 15 14 15 15 16 17 18 17 18 18 116.6348 116.6353 118.9261 118.9268 117.1637 122.7069 120.1294 117.1638 122.7066 120.1295 118.987 117.1032 123.9098 118.9873 117.1031 123.9097 110.5772 110.5775 104.2828 108.4331 111.4772 111.4788 110.5777 104.2824 110.5773 111.4785 108.4336 111.4772 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 9 9 7 7 7 10 10 8 8 8 7 4 4 3 3 7 7 11 11 6 6 11 11 5 5 12 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 9 9 9 8 8 10 10 10 4 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 3 5 13 14 15 4 6 16 17 18 8 1 5 2 6 8 12 8 12 1 3 1 3 2 4 2 -0.0045 179.999 60.0763 -60.0368 -179.9812 -0.0041 179.9994 -60.0384 -179.9824 60.0754 0.0006 180.0026 -0.0012 180.0022 -0.0016 -0.0032 -180.0022 -180.0013 -0.0003 -180.0012 0.0025 -0.003 180.0007 -180.0008 0.0029 -0.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18OON2N2C3C3C3C3CCHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s1;s2;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.410100 0.000000 2.321205 3.570343 0.000000 3.570185 2.321428 1.360100 0.000000 2.376923 3.624472 2.398629 2.763308 0.000000 3.624379 2.377008 2.763271 2.398730 1.383800 0.000000 1.367705 4.043338 1.349876 2.337069 1.380435 2.368259 0.000000 4.043238 1.367805 2.337105 1.350012 2.368259 1.380435 2.676000 0.000000 1.423705 6.148534 2.631005 3.989532 3.655143 4.744591 2.378098 4.832363 0.000000 6.148534 1.423704 3.989735 2.631199 4.744675 3.655215 4.832460 2.378181 6.613100 0.000000 2.637491 4.519860 3.378972 3.847714 1.084503 2.149903 2.154704 3.362517 4.050745 5.733859 0.000000 4.519860 2.637491 3.847727 3.379104 2.149994 1.084554 3.362594 2.154699 5.733859 4.050745 2.490300 0.000000 2.083782 6.097882 2.621108 3.889147 3.999659 4.939262 2.697980 4.849898 1.095101 6.429833 4.515427 5.958626 0.000000 2.083846 6.097903 2.621117 3.889362 3.999319 4.939226 2.697588 4.850087 1.095043 6.430028 4.515038 5.958536 1.803500 0.000000 2.045146 7.190878 3.712259 5.072343 4.421192 5.630548 3.281431 5.854518 1.094123 7.700078 4.598128 6.558912 1.770930 1.770835 0.000000 6.097731 2.083862 3.889417 2.621144 4.939276 3.999416 4.850057 2.697632 6.429834 1.095112 5.958513 4.515118 6.070300 6.332796 7.514113 0.000000 7.190681 2.044981 5.072343 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13224 0.85945 0.94226 0.87271 1.03032 1.13451 1.30335 0.21006 0.29739 0.46791 1.13224 0.85945 0.94227 0.87275 1.03028 1.13449 1.30335 0.21010 0.29740 0.46792 1.15989 0.83009 0.90030 0.77562 0.89143 1.11659 0.86763 0.03802 0.24030 0.30236 1.15989 0.83009 0.90031 0.77573 0.89138 1.11654 0.86761 0.03798 0.24034 0.30236 1.17431 0.81414 0.75735 0.48611 0.93876 0.94670 0.76760 0.03828 0.13531 0.22023 1.17431 0.81414 0.75735 0.48612 0.93876 0.94668 0.76760 0.03827 0.13523 0.22023 1.17432 0.81412 0.78607 0.21569 0.80403 0.93392 0.83290 -0.02364 0.06612 0.20000 1.17432 0.81412 0.78606 0.21584 0.80398 0.93389 0.83286 -0.02364 0.06612 0.20004 1.17428 0.81431 0.75186 0.66040 0.92413 0.75458 0.98641 0.17619 0.07426 0.20719 1.17428 0.81431 0.75186 0.66038 0.92420 0.75459 0.98639 0.17615 0.07426 0.20721 0.51283 0.21628 0.51281 0.21633 0.51397 0.24764 0.51399 0.24761 0.51733 0.25198 0.51397 0.24766 0.51741 0.25184 0.51398 0.24764 -0.0001 1.0338 0.0002 1.0338 -50.6633 -56.1819 -58.4784 0.0002 0.0044 0.0002 4.4446 -1.0740 -3.3706 0.0002 0.0044 0.0002 -0.0058 27.7445 0.0005 -0.0006 -32.3798 0.0042 0.0011 -1.2694 -0.0009 0.0027 -1491.4642 -392.4595 -69.0062 0.0098 0.0255 0.0000 -0.0007 -0.0013 -0.0015 -321.6713 -291.9468 -82.3530 -0.0016 -0.0019 -0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18OON2N2C3C3C3C3CCHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s1;s2;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.464904 0.000000 2.364288 3.625231 0.000000 3.625233 2.364281 1.381994 0.000000 2.400052 3.656790 2.463390 2.827223 0.000000 3.656796 2.400046 2.827228 2.463381 1.392870 0.000000 1.383195 4.081710 1.360931 2.362511 1.429957 2.409038 0.000000 4.081715 1.383190 2.362514 1.360924 2.409038 1.429956 2.698521 0.000000 1.478595 6.269895 2.708755 4.089721 3.742823 4.844694 2.435814 4.925989 0.000000 6.269908 1.478596 4.089730 2.708765 4.844699 3.742823 4.925996 2.435817 6.793427 0.000000 2.624274 4.577334 3.434912 3.918604 1.092702 2.186064 2.192578 3.428217 4.096347 5.853592 0.000000 4.577336 2.624271 3.918607 3.434903 2.186060 1.092700 3.428213 2.192577 5.853585 4.096346 2.573730 0.000000 2.133562 6.208721 2.674883 3.968891 4.083925 5.034206 2.739595 4.928719 1.103869 6.593866 4.566316 6.071405 0.000000 2.133567 6.208277 2.674404 3.968403 4.083732 5.033907 2.739321 4.928311 1.103870 6.593372 4.566246 6.071132 1.790990 0.000000 2.049005 7.284523 3.781430 5.163010 4.449057 5.678804 3.304186 5.920066 1.099884 7.871152 4.567520 6.623890 1.821354 1.821372 0.000000 6.208312 2.133567 3.968437 2.674440 5.033931 4.083747 4.928341 2.739340 6.593397 1.103866 6.071159 4.566257 6.220344 6.472511 7.676929 0.000000 7.284538 2.049007 5.163025 3.781444 5.678806 4.449053 5.920075 3.304189 7.871157 1.099893 6.623891 4.567511 7.677329 7.676909 8.941780 1.821373 0.000000 6.208733 2.133564 3.968896 2.674888 5.034210 4.083924 4.928725 2.739596 6.593864 1.103870 6.071408 4.566312 6.473556 6.220317 7.677319 1.790993 1.821362 0.000000 3.6404527 0.7539474 0.6296237 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= 114 114 114 114 114 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 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= 2926 NPrTT= 15112 LenC2= 2769 LenP2D= 9966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.579236082943 -492.602042286253 -0.022806203310 -492.656634087620 -0.054591801368 -492.397814661615 0.258819426005 -492.672874445355 -0.275059783740 -492.696866354317 -0.023991908962 -492.696960957064 -0.000094602747 -492.696971971221 -0.000011014158 -492.696973052872 -0.000001081651 -492.696916348525 0.000056704347 -492.696916468200 -0.000000119675 -492.696916392373 0.000000075827 -492.696916488908 -0.000000096535 -492.696916490706 -0.000000001798 -492.696916490881 -0.000000000175 -492.696916490899 -0.000000000018 -492.696916490896 0.000000000003 -492.696916491 17 4.911486491566e+02 -2.188428340230e+03 6.862580198211e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24051700. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.26312501e-05 4.06738497e-01 7.21662398e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003476740 0.028566181 0.000050580 -0.003385072 0.028560890 -0.000040190 0.000650380 -0.013443430 -0.000002829 -0.000720980 -0.013343250 0.000003794 -0.004893838 0.031402487 -0.000023875 0.004861753 0.031413503 0.000012697 0.011359819 -0.023638454 -0.000080558 -0.011375965 -0.023730792 0.000084200 0.016148137 -0.021072055 -0.000034758 -0.016014216 -0.021108122 -0.000021850 0.004408518 0.003765451 0.000012473 -0.004383556 0.003739284 -0.000007041 -0.004467040 -0.006356510 -0.001953262 -0.004485054 -0.006366096 0.001990407 0.004740039 0.007147105 -0.000007943 0.004470212 -0.006345543 -0.001952753 -0.004870542 0.007162144 0.000001148 0.004480663 -0.006352795 0.001969761 0.031413503 0.011623142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.706533324239 -492.706637254933 -0.000103930694 -492.706586513296 0.000050741637 -492.706670984186 -0.000084470891 -492.706677728850 -0.000006744664 -492.706677886024 -0.000000157174 -492.706677896292 -0.000000010268 -492.706677897622 -0.000000001330 -492.706677897623 -0.000000000001 -492.706677897629 -0.000000000006 -492.706677898 10 4.904864376734e+02 -2.169695283654e+03 6.774106804848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049838. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 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 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 -18.804067 -18.804065 -14.032510 -14.032466 -9.999628 -9.999599 -9.945562 -9.945558 -9.940757 -9.940389 -0.993522 -0.985642 -0.921763 -0.756925 -0.750049 -0.659298 -0.654345 -0.590983 -0.567635 -0.492595 -0.484819 -0.472687 -0.424883 -0.410582 -0.407235 -0.406500 -0.374425 -0.371827 -0.371769 -0.321411 -0.309104 -0.304375 -0.285464 -0.271829 -0.257522 -0.203226 -0.193333 -0.087131 -0.041187 0.037347 0.049345 0.071008 0.089785 0.097698 0.112899 0.136665 0.145614 0.148865 0.175922 0.176609 0.177654 0.188174 0.213227 0.223436 0.228047 0.229162 0.235995 0.265816 0.269876 0.273687 0.278530 0.285023 0.306230 0.342514 0.346419 0.354478 0.362692 0.370176 0.403403 0.418114 0.419612 0.440613 0.479774 0.481921 0.520636 0.540169 0.541354 0.585515 0.597344 0.641672 0.649325 0.729831 0.750172 0.752198 0.760236 0.791496 0.813190 0.840603 0.864880 0.901393 0.906626 0.961850 1.043408 1.045175 1.045636 1.066331 1.069511 1.095049 1.151897 1.179525 1.227148 1.362379 1.383989 1.521840 1.728177 1.789431 22.269540 22.464323 22.512070 22.527489 22.549914 22.698574 31.454995 31.561292 41.522932 41.559555 29.116157 29.116642 22.048064 22.045718 15.954361 15.957669 15.958291 15.958702 15.954723 15.955128 2.389531 2.531016 2.164060 1.700165 2.174476 1.722611 1.674854 1.642106 1.878556 1.636863 1.337043 1.845861 1.234062 1.257544 1.340873 1.292064 1.505916 1.514757 1.143188 1.399731 2.148507 2.034457 1.544980 1.963285 1.836138 2.133689 2.131430 1.748401 1.971537 2.125824 2.017616 2.163283 1.728581 1.270746 1.243995 1.947588 1.969716 1.868633 1.431202 1.075337 1.060570 1.247154 1.456025 1.315130 2.225323 1.236689 1.221577 1.319633 1.272923 1.264330 2.196610 2.349514 2.098266 2.297689 1.408604 1.377250 2.038444 1.721123 2.555386 1.886265 1.449198 1.910301 2.647525 2.054953 2.030016 3.394839 2.064289 2.498835 2.107876 1.989650 2.021010 2.608404 2.142151 2.748780 2.630758 2.738450 2.303935 2.836781 3.061050 2.763923 2.898202 2.845490 2.869936 2.490444 2.861849 2.669804 2.502000 2.643793 2.711432 2.751073 2.643644 3.953289 2.876918 4.077705 5.349440 5.457812 57.410249 57.406631 57.391105 57.391961 57.393308 57.388073 80.092559 80.043288 105.844160 105.840582 4.904864376734D+02 PT266.900S 2017-06-13T11:24:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.250194 -0.250237 -0.122228 -0.122233 -0.278782 -0.278689 0.196456 0.196409 -0.523595 -0.523636 0.270886 0.270861 0.238393 0.238396 0.230683 0.238373 0.230752 0.238385 0.00000 -9.99960 -9.94556 -9.94556 -9.94076 -9.94039 -0.99352 -0.98564 -0.92176 -0.75692 -0.75005 -0.65930 -0.65435 -0.59098 -0.56763 -0.49259 -0.48482 -0.47269 -0.42488 -0.41058 -0.40723 -0.40650 -0.37443 -0.37183 -0.37177 -0.32141 -0.30910 -0.30438 -0.28546 -0.27183 -0.25752 -0.20323 -0.19333 -0.08713 -0.04119 0.03735 0.04934 0.07101 0.08979 0.09770 0.11290 0.13667 0.14561 0.14886 0.17592 0.17661 0.17765 0.18817 0.21323 0.22344 0.22805 0.22916 0.23600 0.26582 0.26988 0.27369 0.27853 0.28502 0.30623 0.34251 0.34642 0.35448 0.36269 0.37018 0.40340 0.41811 0.41961 0.44061 0.47977 0.48192 0.52064 0.54017 0.54135 0.58551 0.59734 0.64167 0.64933 0.72983 0.75017 0.75220 0.76024 0.79150 0.81319 0.84060 0.86488 0.90139 0.90663 0.96185 1.04341 1.04517 1.04564 1.06633 1.06951 1.09505 1.15190 1.17952 1.22715 1.36238 1.38399 1.52184 1.72818 1.78943 22.26954 22.46432 22.51207 22.52749 22.54991 22.69857 31.45499 31.56129 41.52293 41.55955 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 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 -18.80407 -18.80406 -14.03251 -14.03247 -9.99963 -9.99960 -9.94556 -9.94556 -9.94076 -9.94039 -0.99352 -0.98564 -0.92176 -0.75692 -0.75005 -0.65930 -0.65435 -0.59098 -0.56763 -0.49259 -0.48482 -0.47269 -0.42488 -0.41058 -0.40723 -0.40650 -0.37443 -0.37183 -0.37177 -0.32141 -0.30910 -0.30438 -0.28546 -0.27183 -0.25752 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0.00866 -0.03038 -0.03027 0.09655 -0.09795 -0.02623 0.02903 0.00636 -0.03199 -0.02883 0.03451 0.02677 -0.02003 -0.02398 -0.00151 0.01628 0.03608 0.07798 -0.01640 -0.00998 0.01039 -0.01322 0.00176 0.00860 -0.02224 -0.01220 0.04025 0.13119 -0.05857 -0.05459 -0.05252 0.09993 0.03814 0.04159 -0.12668 -0.04029 -0.15564 -0.00706 0.07185 -0.02713 -0.06869 -0.02743 0.23447 0.05739 -0.26992 0.15703 0.16267 -0.74163 -0.13945 0.58717 0.73567 0.49408 -0.03332 0.23344 -0.35785 0.17064 -0.20838 0.04676 0.10504 -0.07816 0.00998 -0.00130 0.01759 -0.01485 0.00169 0.00324 0.00329 -0.00436 0.00543 0.00356 0.00054 -0.00063 -0.00029 -0.00007 0.00081 -0.00050 0.00350 0.00243 0.00031 0.00024 0.00005 0.00172 0.00410 0.00112 -0.00021 0.00031 0.00457 0.01347 0.00911 0.02884 0.01402 0.03948 0.04405 -0.06452 0.02987 -0.01336 0.01502 0.01188 0.07182 0.08376 -0.07421 0.07541 0.04343 0.01426 -0.08833 0.09400 0.01650 0.00754 0.10044 -0.13064 0.09001 -0.12075 0.66192 0.31955 -0.89413 -0.58589 -0.01490 -0.39215 -0.39677 1.16828 -1.17839 -0.41389 0.29415 0.20744 -0.49030 -0.14747 0.19288 0.25176 -0.23992 -0.13989 -0.00595 0.40301 0.15304 0.33827 -0.10069 0.00753 0.10733 -0.12227 -0.03179 0.16375 0.01963 -0.06255 0.14802 0.36085 -0.34055 -0.11302 -0.09665 0.13108 0.16704 -0.05012 -0.03290 0.40481 -0.28193 0.35067 -0.03498 0.36785 0.59025 0.35269 -1.02941 -0.22393 0.90156 -0.68371 0.26804 1.29873 -0.14836 -0.85924 -1.31065 -0.83342 0.45230 -0.05320 -0.35871 0.32038 0.06428 -0.16391 0.35657 -0.32541 -0.00143 -0.01351 -0.13141 0.14237 -0.03093 -0.02176 0.02416 0.00934 0.04156 0.04035 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13234 0.85935 0.94763 0.89366 1.01283 1.11797 1.29813 0.21689 0.32217 0.47482 1.13234 0.85935 0.94763 0.89366 1.01283 1.11798 1.29813 0.21688 0.32217 0.47482 1.15996 0.83006 0.90239 0.79014 0.87710 1.10262 0.87273 0.03998 0.24399 0.30865 1.15996 0.83006 0.90239 0.79014 0.87710 1.10262 0.87273 0.03998 0.24400 0.30865 1.17438 0.81417 0.75890 0.50438 0.93073 0.92803 0.75761 0.03260 0.12583 0.22742 1.17438 0.81417 0.75890 0.50438 0.93073 0.92803 0.75761 0.03260 0.12583 0.22742 1.17441 0.81417 0.78569 0.25732 0.79368 0.91814 0.81916 -0.02507 0.07234 0.20703 1.17441 0.81417 0.78569 0.25731 0.79368 0.91814 0.81917 -0.02507 0.07234 0.20703 1.17437 0.81429 0.75261 0.67716 0.90025 0.74540 0.97983 0.17036 0.08159 0.20805 1.17437 0.81429 0.75261 0.67716 0.90024 0.74540 0.97983 0.17036 0.08159 0.20805 0.50895 0.22484 0.50895 0.22484 0.50949 0.24860 0.50949 0.24859 0.51372 0.25811 0.50949 0.24858 0.51372 0.25811 0.50949 0.24860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.275781 -0.275780 -0.127618 -0.127619 -0.254053 -0.254057 0.183133 0.183135 -0.503910 -0.503907 0.266215 0.266216 0.241913 0.241928 0.228173 0.241929 0.228171 0.241913 0.00000 -1.48174162e-05 3.51828151e-01 1.04969149e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.8943 0.0000 0.8943 -48.7855 -56.1146 -59.0874 0.0000 0.0005 0.0000 5.8770 -1.4521 -4.4249 0.0000 0.0005 0.0000 0.0020 28.1078 0.0007 0.0005 -33.4469 0.0007 0.0008 -1.1699 -0.0001 0.0005 -1510.2038 -403.8152 -70.0452 -0.0008 0.0171 -0.0026 0.0023 -0.0030 0.0026 -331.5675 -305.0313 -84.6315 0.0008 -0.0006 -0.0007 0 -492.7066779 4.786E-9 7.269E-4 4.3693948,-1.0795805,-3.2898143,0.0000133,0.0003996,0.0000166 C01 [X(C6H8N2O2)] -0.0000148 0.3518282 0.000001 @ -0.000046472 0.000712544 0.000003883 0.000042395 0.000712353 -0.000003756 0.002181039 0.001691172 0.000000061 -0.002180058 0.001685004 -0.000000254 -0.000766990 -0.000397207 0.000004013 0.000768447 -0.000395781 -0.000003259 -0.001309607 -0.001296417 -0.000008959 0.001311447 -0.001293632 0.000008614 -0.000200314 -0.001182108 0.000001271 0.000194774 -0.001178949 0.000001125 0.000040519 -0.000187736 0.000000172 -0.000041487 -0.000186892 -0.000000669 0.000291845 0.000387021 0.000047103 0.000294739 0.000387897 -0.000048189 -0.000221581 -0.000114824 -0.000000008 -0.000293583 0.000386683 0.000046608 0.000226765 -0.000116311 0.000000155 -0.000291880 0.000387182 -0.000047912 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18OON2N2C3C3C3C3CCHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s1;s2;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078348 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18OON2N2C3C3C3C3CCHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s1;s2;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8494.inp" -scrdir="/scratch/" chk=000078348-Freq.chk nprocshared=8 mem=31GB #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 000078348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.002181 0.000727 0.007813 0.003316 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.559308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.0914845823 116 272 116 37 37 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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18OON2N2C3C3C3C3CCHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s1;s2;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.464904 0.000000 2.364288 3.625231 0.000000 3.625233 2.364281 1.381994 0.000000 2.400053 3.656790 2.463390 2.827224 0.000000 3.656795 2.400046 2.827227 2.463381 1.392869 0.000000 1.383195 4.081710 1.360931 2.362511 1.429958 2.409037 0.000000 4.081715 1.383190 2.362514 1.360925 2.409038 1.429956 2.698521 0.000000 1.478595 6.269895 2.708755 4.089721 3.742824 4.844693 2.435814 4.925989 0.000000 6.269908 1.478596 4.089730 2.708765 4.844698 3.742823 4.925996 2.435817 6.793426 0.000000 2.624275 4.577334 3.434912 3.918605 1.092702 2.186064 2.192578 3.428217 4.096347 5.853592 0.000000 4.577335 2.624271 3.918607 3.434903 2.186059 1.092700 3.428213 2.192577 5.853585 4.096346 2.573730 0.000000 2.133562 6.208722 2.674883 3.968891 4.083926 5.034206 2.739595 4.928720 1.103868 6.593866 4.566316 6.071404 0.000000 2.133567 6.208277 2.674404 3.968402 4.083733 5.033906 2.739321 4.928310 1.103870 6.593371 4.566246 6.071131 1.790990 0.000000 2.049005 7.284524 3.781430 5.163011 4.449058 5.678804 3.304186 5.920067 1.099885 7.871152 4.567521 6.623890 1.821355 1.821372 0.000000 6.208312 2.133567 3.968436 2.674440 5.033931 4.083746 4.928341 2.739339 6.593396 1.103866 6.071158 4.566256 6.220344 6.472510 7.676929 0.000000 7.284538 2.049006 5.163025 3.781444 5.678805 4.449053 5.920074 3.304189 7.871157 1.099893 6.623891 4.567510 7.677329 7.676909 8.941780 1.821373 0.000000 6.208733 2.133564 3.968896 2.674888 5.034210 4.083924 4.928725 2.739596 6.593864 1.103869 6.071408 4.566311 6.473556 6.220317 7.677320 1.790993 1.821361 0.000000 C6H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18OON2N2C3C3C3C3CCHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s1;s2;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 3.6404523 0.7539474 0.6296237 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= 2926 NPrTT= 15112 LenC2= 2769 LenP2D= 9966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.598816710740 -492.619403372997 -0.020586662257 -492.674044510309 -0.054641137312 -492.349572473784 0.324472036525 -492.670629213505 -0.321056739721 -492.706460792221 -0.035831578717 -492.706644785580 -0.000183993359 -492.706742543692 -0.000097758112 -492.706745719324 -0.000003175632 -492.706746881208 -0.000001161884 -492.706677760097 0.000069121111 -492.706677889137 -0.000000129040 -492.706677822938 0.000000066199 -492.706677899370 -0.000000076431 -492.706677900442 -0.000000001072 -492.706677900517 -0.000000000075 -492.706677900521 -0.000000000004 -492.706677900528 -0.000000000007 -492.706677901 18 4.904864385746e+02 -2.169695279331e+03 6.774106782740e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24050262. IVT= 60770 IEndB= 60770 NGot= 4160749568 MDV= 4137660508 LenX= 4137660508 LenY= 4137646611 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= 6786 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24042296. 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= 6786 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= 5.13D-15 1.75D-09 XBig12= 2.55D+02 1.15D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 1.46D+02 4.38D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 8.00D-01 1.35D-01. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 2.39D-04 2.31D-03. 40 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 3.27D-08 2.41D-05. 8 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 3.45D-12 2.91D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 4.61D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 265 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.440 0.000 83.192 -0.001 -0.001 45.176 239.386 0.000 180.770 -0.003 -0.002 67.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT301S 2017-06-13T11:25:51.000+02:00 -18.80407 -18.80406 -14.03251 -14.03247 -9.99963 -9.99960 -9.94556 -9.94556 -9.94076 -9.94039 -0.99352 -0.98564 -0.92176 -0.75692 -0.75005 -0.65930 -0.65435 -0.59098 -0.56763 -0.49259 -0.48482 -0.47269 -0.42488 -0.41058 -0.40723 -0.40650 -0.37443 -0.37183 -0.37177 -0.32141 -0.30910 -0.30438 -0.28546 -0.27183 -0.25752 -0.20323 -0.19333 -0.08713 -0.04119 0.03735 0.04934 0.07101 0.08979 0.09770 0.11290 0.13667 0.14561 0.14886 0.17592 0.17661 0.17765 0.18817 0.21323 0.22344 0.22805 0.22916 0.23600 0.26582 0.26988 0.27369 0.27853 0.28502 0.30623 0.34251 0.34642 0.35448 0.36269 0.37018 0.40340 0.41811 0.41961 0.44061 0.47977 0.48192 0.52064 0.54017 0.54135 0.58552 0.59734 0.64167 0.64933 0.72983 0.75017 0.75220 0.76024 0.79150 0.81319 0.84060 0.86488 0.90139 0.90663 0.96185 1.04341 1.04518 1.04564 1.06633 1.06951 1.09505 1.15190 1.17952 1.22715 1.36238 1.38399 1.52184 1.72818 1.78943 22.26954 22.46432 22.51207 22.52749 22.54991 22.69857 31.45499 31.56129 41.52293 41.55955 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 N N C C C C C C H H H H H H H H -0.275781 -0.275780 -0.127619 -0.127619 -0.254053 -0.254057 0.183133 0.183134 -0.503910 -0.503907 0.266215 0.266216 0.241913 0.241928 0.228173 0.241929 0.228171 0.241913 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.275781 -0.275780 -0.127619 -0.127619 0.012163 0.012159 0.183133 0.183134 0.208104 0.208105 0.00000 -1.34951366e-05 3.51828091e-01 8.81407752e-07 1.31440219e+02 -3.29536724e-05 8.31923776e+01 -1.39500323e-03 -5.13272437e-04 4.51760077e+01 -9.3170 -2.7582 -0.0006 0.0006 0.0007 23.7136 89.7176 114.0767 152.9000 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 89.4365 114.0683 152.8933 165.0056 165.3684 190.9409 255.2513 354.6168 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