Gaussian 09 GINC-KIMIK2076 CBGUSER 000223677 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 162.08249999999998 0 1 AuxInfo=1/0/N:10,9,11,7,8,12,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s1;s2s4s7;s7;s9;s1s10;s3s5s6;s9;s4;s10;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25613.inp" -scrdir="/scratch/" chk=000223677.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 7 11 8 12 5 8 14 12 17 12 18 19 8 9 10 13 11 15 16 1.4111 1.3916 1.2174 1.2175 1.4067 1.4262 1.0336 1.4596 1.0394 1.3991 1.0133 1.0069 1.4702 1.3754 1.4385 1.0774 1.3731 1.0743 1.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 12 12 12 18 1 1 8 2 2 4 7 7 10 9 9 11 1 1 10 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 8 14 14 12 17 17 18 19 19 8 9 9 4 7 7 10 13 13 11 15 15 10 16 16 5 6 6 105.4093 118.9924 112.5083 119.4841 114.9814 110.2622 115.6259 117.0032 121.9666 115.0024 116.8984 110.2389 132.8547 120.5122 124.0776 115.1017 106.679 127.2062 126.1147 106.7795 125.3111 127.9092 110.8932 113.0085 136.0982 121.8938 122.8379 115.1822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 8 8 14 14 5 5 14 14 4 4 17 17 18 18 19 19 1 1 9 9 1 1 8 8 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 7 7 11 11 5 5 5 5 8 8 8 8 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 9 10 16 12 17 12 17 2 7 2 7 3 6 3 6 3 5 3 5 2 4 2 4 10 13 10 13 11 15 11 15 1 16 1 16 -179.1095 -0.0045 -0.0509 179.867 -86.0084 46.8823 60.997 -166.1123 -15.0123 171.1115 -159.7077 26.4161 -15.8294 167.4549 -146.1623 37.122 -11.6272 165.054 -162.9315 13.7496 173.9091 -12.4615 -4.9454 168.684 0.0544 -179.8375 178.9656 -0.9263 -0.0838 -179.9617 179.8097 -0.0683 0.0841 -179.8069 179.9579 0.0669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3438 LenP2D= 12061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.00D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00568 0.00743 0.00997 0.01192 0.01537 0.01617 0.01642 0.01769 0.01914 0.02094 0.02302 0.02522 0.04647 0.05105 0.05264 0.13013 0.15065 0.15535 0.15916 0.16002 0.16029 0.16081 0.21896 0.22292 0.22450 0.24280 0.24967 0.25167 0.25260 0.26102 0.29705 0.35407 0.36367 0.36818 0.37340 0.37804 0.39573 0.41353 0.41629 0.42248 0.42578 0.44476 0.45466 0.46179 0.46395 0.47390 0.47963 0.51955 0.77018 0.96039 RFO step: Lambda=-3.50787056D-07. 1 2 3 0.00145794 0.00000305 0.00000000 0.00000365 0.00000289 0.00000289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.68024 2.65379 2.42328 2.40502 2.64214 2.60279 1.93917 2.62914 1.93674 2.62215 1.92057 1.92244 2.77338 2.62169 2.73076 2.05468 2.61959 2.05580 2.05296 1.85578 2.05090 2.00678 2.22550 2.05278 1.96904 2.26137 2.03819 2.16021 2.08476 2.06602 1.91170 2.30546 2.10916 2.15664 2.01739 1.86857 2.18271 2.23191 1.86883 2.21370 2.20066 1.91991 2.01812 2.34516 2.10886 2.16158 2.01275 3.14104 -0.00093 0.00077 -3.14103 -3.14090 0.00310 -0.00133 -3.14052 0.00062 -3.14041 -3.13865 0.00350 -0.00047 3.14101 3.13825 -0.00345 0.00104 -3.14044 3.13588 -0.00560 3.14020 -0.00197 -0.00091 3.14010 0.00074 -3.14115 -3.14131 -0.00001 -0.00025 3.14118 -3.14154 -0.00011 -0.00033 3.14153 3.14143 0.00010 0.00000 0.00007 0.00018 0.00024 0.00003 0.00004 -0.00005 0.00005 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00002 0.00004 -0.00003 0.00004 -0.00001 0.00001 -0.00005 0.00003 0.00006 -0.00009 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00005 0.00005 0.00000 0.00000 0.00005 -0.00005 0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00002 -0.00006 0.00028 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00010 0.00001 -0.00014 0.00016 0.00007 -0.00022 0.00002 -0.00005 0.00005 0.00005 -0.00002 -0.00003 0.00009 -0.00005 -0.00004 0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00004 -0.00002 0.00007 -0.00005 0.00013 -0.00015 0.00000 -0.00001 0.00005 -0.00015 -0.00007 -0.00010 0.00115 -0.00028 0.00097 -0.00032 -0.00034 -0.00011 -0.00013 0.00105 0.00147 -0.00046 -0.00004 0.00114 0.00070 0.00280 0.00237 0.00000 0.00003 -0.00007 -0.00004 0.00007 -0.00001 0.00014 0.00006 -0.00017 -0.00005 -0.00008 0.00004 0.00020 0.00009 0.00008 -0.00003 -0.00002 0.00022 0.00029 0.00039 0.00017 0.00012 -0.00017 -0.00020 -0.00001 -0.00001 -0.00001 0.00008 0.00001 0.00006 -0.00003 0.00005 0.00005 0.00008 0.00007 0.00004 -0.00016 0.00040 -0.00024 -0.00016 -0.00024 0.00040 0.00043 -0.00070 0.00029 -0.00008 0.00000 0.00009 -0.00011 0.00022 -0.00011 0.00000 -0.00001 0.00002 0.00009 0.00008 -0.00017 -0.00012 0.00024 -0.00012 -0.00011 0.00046 -0.00035 0.00026 0.00117 -0.00062 -0.00056 -0.00220 -0.00202 -0.00057 -0.00039 -0.00077 -0.00136 -0.00264 -0.00323 0.00124 0.00077 0.00102 0.00055 -0.00123 -0.00074 0.00233 0.00282 0.00202 0.00264 0.00088 0.00149 -0.00124 -0.00041 -0.00017 0.00066 0.00084 0.00070 -0.00003 -0.00016 -0.00012 -0.00020 0.00001 -0.00007 -0.00002 0.00022 0.00027 0.00044 0.00017 0.00011 -0.00023 0.00007 -0.00001 0.00001 -0.00003 0.00007 0.00002 0.00007 -0.00004 0.00005 0.00005 0.00008 0.00008 0.00006 -0.00005 0.00042 -0.00037 0.00000 -0.00018 0.00017 0.00044 -0.00075 0.00033 -0.00004 -0.00002 0.00006 -0.00002 0.00017 -0.00015 0.00001 -0.00007 0.00007 0.00010 0.00011 -0.00021 -0.00014 0.00031 -0.00017 0.00003 0.00032 -0.00035 0.00025 0.00121 -0.00078 -0.00063 -0.00231 -0.00087 -0.00086 0.00058 -0.00108 -0.00171 -0.00274 -0.00336 0.00229 0.00223 0.00056 0.00051 -0.00009 -0.00004 0.00513 0.00519 0.00203 0.00267 0.00081 0.00145 -0.00117 -0.00042 -0.00003 0.00072 0.00067 0.00065 -0.00011 -0.00013 0.00008 -0.00012 0.00010 -0.00010 2.68023 2.65401 2.42355 2.40546 2.64230 2.60290 1.93895 2.62921 1.93673 2.62216 1.92054 1.92251 2.77340 2.62176 2.73073 2.05473 2.61965 2.05588 2.05304 1.85584 2.05085 2.00721 2.22513 2.05278 1.96886 2.26153 2.03864 2.15946 2.08509 2.06598 1.91168 2.30552 2.10914 2.15681 2.01724 1.86857 2.18263 2.23198 1.86892 2.21381 2.20045 1.91976 2.01843 2.34499 2.10889 2.16189 2.01240 3.14129 0.00028 -0.00001 3.14153 3.13998 0.00223 -0.00219 -3.13994 -0.00046 3.14107 -3.14139 0.00014 0.00181 -3.13994 3.13881 -0.00294 0.00095 -3.14048 3.14102 -0.00042 -3.14096 0.00070 -0.00010 3.14155 -0.00043 -3.14156 -3.14134 0.00071 0.00042 -3.14135 3.14154 -0.00024 -0.00026 3.14141 3.14152 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000044 0.007355 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.664362e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 7 11 8 12 5 8 14 12 17 12 18 19 8 9 10 13 11 15 16 1.4183 1.4043 1.2823 1.2727 1.3982 1.3773 1.0262 1.3913 1.0249 1.3876 1.0163 1.0173 1.4676 1.3873 1.4451 1.0873 1.3862 1.0879 1.0864 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 5 5 8 4 4 12 12 12 18 1 1 8 2 2 4 7 7 10 9 9 11 1 1 10 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 8 14 14 12 17 17 18 19 19 8 9 9 4 7 7 10 13 13 11 15 15 10 16 16 5 6 6 106.3282 117.5081 114.9803 127.5115 117.6155 112.8176 129.5667 116.7799 123.7711 119.4478 118.3741 109.5325 132.0934 120.8459 123.5664 115.5877 107.0609 125.0598 127.8793 107.0759 126.8355 126.0886 110.0025 115.6296 134.368 120.8285 123.8493 115.3221 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 11 7 7 8 8 14 14 5 5 14 14 4 4 17 17 18 18 19 19 1 1 9 9 1 1 8 8 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 7 7 11 11 5 5 5 5 8 8 8 8 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 9 10 16 12 17 12 17 2 7 2 7 3 6 3 6 3 5 3 5 2 4 2 4 10 13 10 13 11 15 11 15 1 16 1 179.9684 -0.0534 0.0442 180.0322 180.04 0.1776 -0.0764 -179.9387 0.0357 180.0678 -179.8314 0.2008 -0.0272 -180.0331 179.8082 -0.1977 0.0598 -179.9341 179.6729 -0.321 -180.0799 -0.113 -0.0522 179.9147 0.0421 -179.9746 -179.9837 -0.0004 -0.0143 -180.0239 180.003 -0.0066 -0.0191 179.9961 179.9904 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:10,9,11,7,8,12,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s1;s2s4s7;s7;s9;s1s10;s3s5s6;s9;s4;s10;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.593329 0.000000 4.384325 3.849552 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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 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13238 0.85927 0.95788 0.89009 1.11494 1.09598 1.21519 0.26950 0.26854 0.43694 1.13243 0.85925 0.97133 0.83785 1.27021 1.06715 1.07504 0.41587 0.23139 0.35968 1.13244 0.85927 0.97148 0.82768 1.24787 1.05910 1.10913 0.41579 0.28481 0.33322 1.15927 0.83105 0.83429 0.74124 0.87043 1.01893 1.17130 0.11930 0.19688 0.41419 1.15936 0.83098 0.84283 0.73618 0.87197 1.03536 1.12747 0.15137 0.20940 0.36433 1.15912 0.83133 0.82601 0.72336 0.96171 1.10175 1.08337 0.20973 0.37910 0.33996 1.17440 0.81394 0.77429 0.35234 0.94893 0.73050 0.87753 -0.03586 -0.04985 0.19024 1.17446 0.81401 0.79515 0.20008 0.89632 0.86199 0.76765 0.12155 0.07772 0.12576 1.17434 0.81418 0.75648 0.51819 0.88627 0.94484 0.80671 0.03375 0.18883 0.21895 1.17434 0.81424 0.75727 0.47031 0.94799 0.87541 0.82107 0.17644 -0.00735 0.22908 1.17446 0.81412 0.77942 0.44332 0.72180 0.97874 0.85133 0.04964 0.13543 0.20705 1.17453 0.81443 0.79989 0.14873 0.85138 0.83229 0.80387 0.08959 0.10716 0.13128 0.51160 0.20147 0.48182 0.17485 0.51479 0.21763 0.51743 0.21202 0.48582 0.19958 0.49132 0.17451 0.49978 0.19317 0.0160 0.2135 1.7345 1.7477 -36.3996 -70.9012 -73.0816 8.0514 -5.5321 0.3433 23.7278 -10.7737 -12.9541 8.0514 -5.5321 0.3433 -65.7120 20.1911 -7.3110 16.9981 -12.9268 -6.1819 1.7344 -1.4627 10.5983 10.2711 -1797.7802 -420.8255 -201.3621 17.1796 -23.9222 -47.5695 -0.8268 15.0923 -3.7007 -469.8915 -493.2364 -99.4369 -8.6094 -18.2714 -25.3777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:10,9,11,7,8,12,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s1;s2s4s7;s7;s9;s1s10;s3s5s6;s9;s4;s10;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.673156 0.000000 4.672781 4.820661 0.000000 2.736503 2.313583 2.695548 0.000000 4.134074 2.684218 2.317371 1.398158 0.000000 6.258182 4.867815 2.347854 3.625971 2.347859 0.000000 1.418324 2.424745 4.928321 2.407694 3.692197 6.010775 0.000000 2.478695 1.282344 4.071454 1.377340 2.372932 4.720647 1.467609 0.000000 2.291749 3.106856 6.315523 3.757073 4.964522 7.308154 1.387338 2.609273 0.000000 2.285944 4.463584 6.895220 4.611060 5.949342 8.237012 2.277995 3.730416 1.445059 0.000000 1.404323 4.683650 6.022611 4.119933 5.517403 7.662497 2.259137 3.642419 2.277333 1.386229 0.000000 4.910894 4.074354 1.272683 2.386184 1.391281 1.387583 4.793172 3.633505 6.139380 6.963238 6.313467 0.000000 3.337513 3.041372 6.986968 4.320571 5.349944 7.685107 2.199976 3.002314 1.087290 2.280312 3.334039 6.635795 0.000000 2.447460 3.277340 2.280694 1.026167 2.054182 3.870788 2.684867 2.161332 4.067895 4.621596 3.838825 2.494844 4.823297 0.000000 3.334888 5.377057 7.974941 5.692326 7.018876 9.317456 3.331401 4.758247 2.270824 1.087883 2.209461 8.049858 2.764890 5.705071 0.000000 2.114750 5.675013 6.330716 4.808079 6.193593 8.193653 3.262653 4.556024 3.356018 2.282103 1.086380 6.813501 4.397326 4.323199 2.788582 0.000000 4.648673 2.228689 3.288696 2.028944 1.024881 2.678124 3.905194 2.447484 5.014566 6.177010 5.966051 2.191477 5.190419 2.912616 7.203705 6.758913 0.000000 6.942968 5.854983 2.558781 4.433896 3.262395 1.016324 6.841140 5.620932 8.173465 9.019616 8.340138 2.056478 8.611057 4.502258 10.106322 8.777287 3.686301 0.000000 6.698880 4.720002 3.272016 3.972834 2.581234 1.017311 6.242191 4.845241 7.452351 8.513625 8.091006 2.128300 7.688816 4.437697 9.573484 8.722996 2.502251 1.756259 0.000000 2.5023829 0.4356068 0.3710208 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= 131 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3400 LenP2D= 11880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -621.709033728258 -621.473267488876 0.235766239382 -621.916488547949 -0.443221059073 -621.966265291025 -0.049776743076 -621.979956239299 -0.013690948274 -621.983259146145 -0.003302906846 -621.983767532561 -0.000508386416 -621.983784067878 -0.000016535317 -621.983789294308 -0.000005226430 -621.983780810494 0.000008483814 -621.983780294178 0.000000516316 -621.983780932314 -0.000000638136 -621.983780940670 -0.000000008356 -621.983780949579 -0.000000008908 -621.983780950626 -0.000000001047 -621.983780950634 -0.000000000008 -621.983780950635 -0.000000000002 -621.983780951 17 6.197135901367e+02 -2.806111194913e+03 8.896458478829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31318498e-03 8.39948876e-02 6.82424148e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.000949218 -0.003658574 -0.000457954 -0.016018082 -0.066400332 -0.025819956 0.022641964 0.046714068 -0.033241487 0.009176310 0.017439420 -0.005612997 -0.012737366 -0.016448491 -0.009324092 0.005963634 0.002771901 0.007440382 -0.016618329 0.000781851 0.003487862 0.005923411 0.056375928 0.029792944 0.005371764 0.000852694 -0.001631506 0.000022862 -0.005765372 -0.001976064 -0.001455834 0.008712506 0.003403742 -0.019236750 -0.041278144 0.030670396 -0.001671511 -0.006931619 -0.002011365 0.002805397 -0.008742537 0.002792357 0.009570988 0.001821839 -0.001770520 0.008002705 0.011114464 0.001596538 -0.000416511 0.009241927 0.000832108 0.000900783 0.003112100 -0.007075817 -0.001276218 -0.009713628 0.008905429 0.066400332 0.018018315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.000401334635 -622.000416649682 -0.000015315047 -622.000416408896 0.000000240786 -622.000416707956 -0.000000299060 -622.000416722861 -0.000000014905 -622.000416728263 -0.000000005402 -622.000416728765 -0.000000000501 -622.000416728806 -0.000000000042 -622.000416728819 -0.000000000013 -622.000416729 9 6.193144623880e+02 -2.782499236476e+03 8.779767205897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.847730 -18.742195 -18.738153 -14.073275 -14.068983 -14.030736 -10.042460 -10.017448 -9.976240 -9.973307 -9.926367 -9.925988 -1.035351 -0.993770 -0.954908 -0.905964 -0.844853 -0.778034 -0.747766 -0.704888 -0.612265 -0.599339 -0.557712 -0.547094 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13239 0.85929 0.95622 0.89375 1.11977 1.07961 1.22094 0.27862 0.25545 0.45639 1.13253 0.85920 0.97090 0.86869 1.28681 1.01652 1.06936 0.47230 0.23295 0.40726 1.13251 0.85923 0.97101 0.85419 1.27877 1.01177 1.09296 0.47292 0.23424 0.41763 1.15913 0.83114 0.83058 0.71535 0.88035 1.01878 1.20289 0.08058 0.14776 0.45398 1.15907 0.83129 0.82690 0.68107 0.87421 1.00115 1.24198 0.09715 0.13382 0.47930 1.15906 0.83142 0.81908 0.71800 0.95522 0.98262 1.22071 0.20121 0.18933 0.55898 1.17441 0.81397 0.77294 0.35981 0.95481 0.70930 0.88297 -0.04529 -0.06787 0.23381 1.17441 0.81416 0.78592 0.19322 0.88745 0.85542 0.78970 0.07942 0.04049 0.17136 1.17436 0.81420 0.75561 0.52827 0.88714 0.95777 0.78028 0.02753 0.18008 0.23540 1.17437 0.81426 0.75687 0.48051 0.94987 0.87852 0.79922 0.17016 -0.03530 0.26173 1.17449 0.81416 0.77720 0.45705 0.71107 0.98382 0.83751 0.03656 0.12038 0.23407 1.17447 0.81461 0.79536 0.09382 0.85132 0.85980 0.79224 0.09554 0.05855 0.15598 0.50717 0.21006 0.46895 0.15860 0.50934 0.23128 0.50911 0.22495 0.47492 0.18137 0.48639 0.16647 0.49194 0.19392 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C H H H H H H H -0.252444 -0.316521 -0.325229 -0.320528 -0.325921 -0.635635 0.211133 0.208440 -0.340640 -0.250222 -0.146309 0.308325 0.282769 0.372455 0.259380 0.265942 0.343714 0.347148 0.314142 0.00000 -8.83582480e-02 -2.38568169e-01 -7.31851896e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2246 -0.6064 -0.0186 0.6469 -38.0500 -74.6448 -72.9724 14.9254 -0.2055 -0.3959 23.8391 -12.7557 -11.0834 14.9254 -0.2055 -0.3959 -54.4611 14.0399 -9.2593 19.9231 -34.7943 -1.7646 0.2353 0.8210 -3.1763 1.9622 -2013.0119 -558.1302 -73.7147 122.8472 9.3877 60.4993 -8.4032 32.3220 -6.8546 -524.7180 -566.1880 -105.5608 -3.0367 12.2116 -12.2825 0 -622.0004167 9.821E-9 6.69E-5 17.7237734,-9.4835725,-8.2402009,11.0966803,-0.1527851,-0.2943685 C01 [X(C6H7N3O3)] -0.0883582 -0.2385682 -0.0073185 @ -0.000028745 -0.000071820 0.000100779 -0.000052040 -0.000176528 0.000062515 0.000059785 0.000241548 0.000002762 -0.000021414 0.000100996 -0.000017971 -0.000049133 -0.000083213 -0.000016404 -0.000053162 0.000071087 -0.000041502 -0.000043846 0.000000759 -0.000116090 0.000071990 0.000120848 -0.000017481 0.000003968 0.000005219 0.000042530 -0.000035270 -0.000022281 0.000007364 0.000065980 0.000067856 -0.000051965 -0.000072168 -0.000194040 -0.000016720 -0.000002825 -0.000014587 -0.000001735 0.000027592 -0.000049263 0.000049946 0.000017974 0.000007872 0.000000281 0.000029268 0.000013568 -0.000005981 0.000039292 0.000018489 -0.000030067 -0.000009844 -0.000007866 0.000023015 0.000052598 -0.000028645 0.000026725 162.08249999999998 AuxInfo=1/0/N:10,9,11,7,8,12,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s1;s2s4s7;s7;s9;s1s10;s3s5s6;s9;s4;s10;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000223677 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.08249999999998 0 1 AuxInfo=1/0/N:10,9,11,7,8,12,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s1;s2s4s7;s7;s9;s1s10;s3s5s6;s9;s4;s10;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22662.inp" -scrdir="/scratch/" chk=000223677-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 000223677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000066 0.007316 0.001761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.817245e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.2076601421 134 316 134 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:10,9,11,7,8,12,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s1;s2s4s7;s7;s9;s1s10;s3s5s6;s9;s4;s10;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.673156 0.000000 4.672780 4.820661 0.000000 2.736503 2.313583 2.695548 0.000000 4.134074 2.684218 2.317371 1.398157 0.000000 6.258181 4.867815 2.347854 3.625970 2.347859 0.000000 1.418324 2.424745 4.928321 2.407693 3.692196 6.010775 0.000000 2.478696 1.282344 4.071454 1.377339 2.372931 4.720647 1.467609 0.000000 2.291749 3.106856 6.315523 3.757073 4.964522 7.308154 1.387338 2.609273 0.000000 2.285944 4.463584 6.895219 4.611060 5.949342 8.237012 2.277996 3.730417 1.445059 0.000000 1.404322 4.683649 6.022610 4.119932 5.517402 7.662496 2.259137 3.642420 2.277333 1.386229 0.000000 4.910894 4.074354 1.272684 2.386184 1.391281 1.387582 4.793172 3.633505 6.139380 6.963238 6.313466 0.000000 3.337513 3.041371 6.986967 4.320570 5.349944 7.685106 2.199976 3.002315 1.087290 2.280313 3.334038 6.635794 0.000000 2.447460 3.277340 2.280694 1.026167 2.054182 3.870788 2.684866 2.161332 4.067895 4.621596 3.838824 2.494844 4.823297 0.000000 3.334887 5.377056 7.974940 5.692325 7.018875 9.317455 3.331401 4.758247 2.270823 1.087883 2.209461 8.049858 2.764890 5.705070 0.000000 2.114750 5.675013 6.330715 4.808078 6.193592 8.193652 3.262653 4.556025 3.356018 2.282103 1.086380 6.813501 4.397327 4.323198 2.788582 0.000000 4.648674 2.228689 3.288697 2.028944 1.024881 2.678123 3.905194 2.447483 5.014566 6.177010 5.966050 2.191477 5.190418 2.912617 7.203705 6.758913 0.000000 6.942969 5.854983 2.558781 4.433896 3.262396 1.016324 6.841139 5.620932 8.173465 9.019616 8.340138 2.056478 8.611057 4.502258 10.106322 8.777287 3.686301 0.000000 6.698880 4.720002 3.272016 3.972834 2.581234 1.017311 6.242191 4.845241 7.452351 8.513625 8.091005 2.128300 7.688815 4.437697 9.573483 8.722995 2.502251 1.756259 0.000000 C6H7N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:10,9,11,7,8,12,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s1;s2s4s7;s7;s9;s1s10;s3s5s6;s9;s4;s10;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 2.5023828 0.4356068 0.3710208 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= 3741 NPrTT= 19579 LenC2= 3400 LenP2D= 11880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -621.703754305452 -621.323604429470 0.380149875982 -621.746944912641 -0.423340483172 -621.992617959448 -0.245673046806 -621.994333296406 -0.001715336959 -621.999796160217 -0.005462863811 -622.000297267007 -0.000501106790 -622.000393590181 -0.000096323174 -622.000430142623 -0.000036552443 -622.000435492203 -0.000005349580 -622.000427170280 0.000008321923 -622.000426650777 0.000000519503 -622.000427384186 -0.000000733409 -622.000427394600 -0.000000010413 -622.000427410551 -0.000000015951 -622.000427414443 -0.000000003892 -622.000427414614 -0.000000000170 -622.000427414622 -0.000000000008 -622.000427414622 0.000000000000 -622.000427415 19 6.193143885420e+02 -2.782499120726e+03 8.779766446268e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146475. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 3.90D+02 1.37D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 1.22D+02 2.49D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 7.23D-01 1.11D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 8.06D-04 2.98D-03. 46 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 2.09D-07 4.80D-05. 10 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 1.17D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 1.02D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.129 1.257 102.128 -0.006 0.006 39.906 284.129 -9.160 241.853 -0.007 0.016 56.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.500S Sun Dec 3 07:23:34 2017 -18.84773 -18.74220 -18.73815 -14.07328 -14.06899 -14.03074 -10.04246 -10.01745 -9.97624 -9.97331 -9.92637 -9.92599 -1.03535 -0.99377 -0.95491 -0.90596 -0.84485 -0.77803 -0.74777 -0.70489 -0.61227 -0.59934 -0.55771 -0.54709 -0.51846 -0.50045 -0.49061 -0.46584 -0.44044 -0.42626 -0.40583 -0.38435 -0.37477 -0.36435 -0.36315 -0.35681 -0.34068 -0.29148 -0.26560 -0.23564 -0.23397 -0.22447 -0.21787 -0.19010 -0.08137 -0.01349 0.00557 0.02814 0.05120 0.05349 0.08341 0.08913 0.09163 0.10673 0.11258 0.12757 0.13077 0.14160 0.16346 0.18728 0.22222 0.23043 0.24309 0.25412 0.26850 0.27139 0.27636 0.29700 0.30585 0.31427 0.33091 0.33517 0.34663 0.35966 0.37740 0.37976 0.38351 0.38720 0.39901 0.41588 0.43921 0.45615 0.45839 0.48114 0.48971 0.52393 0.54550 0.55374 0.57369 0.57951 0.60415 0.63841 0.67316 0.70071 0.72340 0.74615 0.75718 0.76836 0.78765 0.79835 0.80256 0.82758 0.87221 0.88382 0.89134 0.90429 0.94751 0.96694 1.00636 1.02851 1.06081 1.09837 1.12693 1.16859 1.24936 1.30947 1.34585 1.35964 1.47494 1.63053 1.66226 1.72257 22.28009 22.34225 22.41458 22.53607 22.61334 22.70215 31.40028 31.43484 31.48104 41.47970 41.53193 41.55320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C H H H H H H H -0.252436 -0.316522 -0.325228 -0.320513 -0.325930 -0.635631 0.211097 0.208447 -0.340636 -0.250216 -0.146308 0.308325 0.282773 0.372451 0.259380 0.265941 0.343717 0.347148 0.314140 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 N C C C C C C -0.252436 -0.316522 -0.325228 0.051938 0.017787 0.025657 0.211097 0.208447 -0.057863 0.009164 0.119634 0.308325 0.00000 9.26628834e-02 2.37035671e-01 -1.55982444e-03 1.73128932e+02 1.25748733e+00 1.02128142e+02 -6.32706720e-03 6.24532238e-03 3.99064092e+01 -0.0008 0.0006 0.0007 2.8847 3.6386 7.3601 45.4360 67.1631 73.3862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4317 67.1562 73.3856 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