Gaussian 09 GINC-KIMIK2063 CBGUSER 000276771 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.12799999999987 0 1 AuxInfo=1/0/N:14,13,12,10,9,11,15,17,16,7,8,6,4,5,1,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,17.1/rA:28OOO1N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s9;s10s11;s9;s10s13;s2s3s9;s4s5s6;s5s7s8;s12;s13;s14;s1;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17767.inp" -scrdir="/scratch/" chk=000276771.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 000276771 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 11 21 15 24 15 10 16 16 17 16 22 23 17 25 26 17 27 28 11 13 15 12 14 12 18 14 19 20 1.3508 1.0317 1.3733 0.9975 1.2288 1.395 1.3389 1.4077 1.3388 1.3936 1.0101 1.0093 1.4176 1.0197 1.0125 1.3958 1.0098 1.0295 1.4203 1.4191 1.4424 1.405 1.4327 1.4026 1.0868 1.3751 1.0949 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 11 15 10 16 16 16 22 17 17 25 17 17 27 11 11 13 4 4 12 1 1 9 10 10 11 9 9 14 10 10 13 2 2 3 4 4 5 5 5 7 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 24 16 17 22 23 23 25 26 26 27 28 28 13 15 15 12 14 14 9 12 12 11 18 18 14 19 19 13 20 20 3 9 9 5 6 6 7 8 8 113.1251 111.5673 127.7008 125.5175 119.9979 120.4646 116.6977 115.1073 117.3057 112.3739 120.0105 117.3084 114.3288 117.9258 119.5484 122.5251 124.3348 115.8402 119.7385 122.6718 115.6071 121.7197 119.1177 122.2227 118.5556 121.2228 117.9182 120.8583 120.2715 118.5663 121.162 118.4176 114.7789 126.8034 121.966 126.368 111.6345 115.6022 128.5834 115.7719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 21 21 24 24 16 16 10 10 17 17 16 16 22 22 23 23 25 25 26 26 27 27 28 28 13 13 15 15 11 11 15 15 11 11 13 13 4 4 14 14 4 4 12 12 1 1 9 9 9 9 19 19 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 15 15 10 10 16 16 16 16 17 17 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 9 12 3 9 12 14 5 6 4 6 7 8 4 5 4 5 5 8 5 8 5 7 5 7 1 12 1 12 14 19 14 19 2 3 2 3 11 18 11 18 13 20 13 20 10 18 10 18 10 20 10 20 0.574 -179.8427 -0.0982 179.9532 -31.4406 151.9626 170.6835 -11.5313 -5.7847 176.1337 -165.6114 16.8837 -170.394 7.5847 -10.0984 167.8803 -6.3445 171.4899 -141.9875 35.8469 -160.6449 21.8536 -14.169 168.3296 -179.7316 0.7102 -0.0391 -179.5973 -0.6338 179.6621 179.6835 -0.0206 -179.9268 0.1296 -0.249 179.8074 -176.6912 -0.4555 -0.2188 176.0169 177.0565 -3.083 0.2928 -179.8467 -179.8776 3.7478 -0.2899 -176.6645 0.1459 -179.711 179.8413 -0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6660 LenP2D= 21948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.59D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.01297 0.01559 0.01591 0.01646 0.01682 0.01737 0.01788 0.01795 0.01816 0.01824 0.01910 0.01929 0.01986 0.02018 0.02037 0.02045 0.02103 0.02126 0.02178 0.02203 0.02840 0.04327 0.08273 0.13179 0.14417 0.15153 0.15942 0.15996 0.16001 0.16007 0.16014 0.16073 0.16166 0.16695 0.19578 0.22193 0.22929 0.23427 0.24173 0.24736 0.24905 0.24985 0.25032 0.25181 0.25829 0.29572 0.33896 0.34279 0.35030 0.35142 0.35760 0.37946 0.39615 0.40536 0.41036 0.41792 0.42597 0.43290 0.44234 0.44343 0.44868 0.45697 0.45947 0.46053 0.46147 0.46733 0.47958 0.48082 0.49183 0.49855 0.51065 0.54982 0.58671 0.60034 0.71596 0.84617 1.17476 RFO step: Lambda=-4.30159216D-07. 1 2 3 0.00141089 0.00000125 0.00000000 0.00000058 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.61115 1.93170 2.63552 1.87925 2.42657 2.64583 2.55385 2.61865 2.54899 2.61459 1.92187 1.92211 2.61053 1.92147 1.91909 2.58429 1.92333 2.00299 2.72481 2.69694 2.74244 2.69386 2.71906 2.66428 2.06757 2.63472 2.06757 2.06730 1.88503 1.89067 2.18817 2.11792 2.04853 2.12159 2.10892 2.03989 2.14345 2.09962 2.14998 1.94956 2.18354 2.06785 2.06924 2.14601 2.16575 2.04574 2.06960 2.12332 2.06012 2.09973 2.10798 2.11928 2.05407 2.11359 2.06329 2.10630 2.10740 2.06078 2.11495 2.08909 2.02066 2.17343 2.15291 2.16541 1.96366 2.02589 2.16876 2.08851 -0.00250 -3.13878 0.00007 3.14085 -0.64851 2.56373 2.98310 -0.21498 -0.00823 -3.09918 -3.12673 0.02176 -3.05454 0.03599 -0.00995 3.08058 0.00356 3.13859 3.12237 -0.02578 3.12339 -0.01107 -0.00370 -3.13816 -3.12185 0.01430 0.00681 -3.14022 -0.00965 3.13648 -3.13771 0.00842 -3.13999 0.00075 -0.01195 3.12879 -3.08533 -0.01065 -0.01528 3.05940 3.09501 -0.05852 0.02004 -3.13349 3.13460 0.05749 -0.00175 -3.07886 -0.00756 -3.13685 3.12938 0.00010 -0.00014 -0.00002 0.00003 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00010 0.00003 -0.00008 -0.00004 0.00010 0.00001 0.00010 0.00004 0.00008 -0.00002 0.00005 0.00000 0.00000 -0.00025 0.00000 0.00011 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00004 0.00008 -0.00005 -0.00003 -0.00013 0.00005 0.00008 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00006 -0.00007 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00007 -0.00001 0.00005 -0.00001 0.00002 0.00003 -0.00002 0.00004 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00003 0.00005 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00004 0.00003 0.00010 0.00003 0.00002 0.00007 0.00000 0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00011 0.00004 0.00012 0.00010 -0.00003 -0.00006 -0.00006 0.00007 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00007 0.00002 -0.00006 0.00001 0.00005 0.00006 0.00007 0.00002 -0.00006 -0.00043 -0.00040 -0.00026 0.00003 0.00022 -0.00003 0.00023 0.00020 -0.00012 0.00014 -0.00005 0.00021 -0.00045 -0.00042 0.00021 0.00023 0.00013 0.00010 -0.00030 -0.00033 0.00003 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00007 -0.00002 0.00007 -0.00002 -0.00002 -0.00007 -0.00004 -0.00010 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00006 0.00001 0.00007 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00005 0.00008 0.00004 -0.00006 0.00003 -0.00018 0.00003 -0.00019 0.00001 -0.00001 -0.00003 -0.00010 -0.00011 0.00004 -0.00004 -0.00001 -0.00041 -0.00014 0.00022 -0.00019 0.00018 0.00008 0.00010 -0.00010 0.00009 0.00001 -0.00003 -0.00092 -0.00019 0.00019 -0.00019 -0.00038 0.00019 0.00014 0.00013 -0.00004 -0.00014 -0.00006 0.00029 -0.00025 -0.00026 0.00015 0.00011 0.00022 -0.00017 -0.00006 -0.00041 0.00006 0.00035 -0.00017 0.00011 0.00003 0.00007 0.00005 -0.00012 0.00006 -0.00003 -0.00003 -0.00008 -0.00002 0.00010 -0.00015 0.00036 -0.00012 0.00016 0.00009 -0.00025 0.00002 0.00015 0.00036 -0.00032 -0.00030 -0.00020 -0.00165 0.00034 0.00054 -0.00126 -0.00063 -0.00034 -0.00044 0.00135 -0.00096 0.00083 0.00195 0.00168 -0.00062 -0.00090 -0.00045 -0.00015 0.00092 0.00121 0.00025 0.00012 0.00028 0.00015 -0.00004 -0.00003 -0.00007 -0.00006 0.00043 -0.00029 0.00046 -0.00026 -0.00004 -0.00053 -0.00015 -0.00064 0.00014 0.00001 0.00022 0.00009 -0.00015 0.00032 -0.00002 0.00045 -0.00013 0.00001 -0.00014 0.00000 -0.00011 0.00004 0.00007 0.00002 -0.00005 0.00004 -0.00014 0.00000 -0.00014 0.00001 0.00000 -0.00001 -0.00008 -0.00008 0.00006 -0.00008 0.00002 -0.00031 -0.00011 0.00023 -0.00012 0.00018 0.00010 0.00014 -0.00009 0.00009 0.00001 -0.00002 -0.00097 -0.00009 0.00023 -0.00007 -0.00028 0.00016 0.00008 0.00006 0.00003 -0.00014 -0.00005 0.00026 -0.00022 -0.00025 0.00013 0.00012 0.00021 -0.00016 -0.00006 -0.00041 0.00009 0.00032 -0.00015 0.00009 0.00002 0.00008 0.00003 -0.00011 0.00005 -0.00003 -0.00002 -0.00002 -0.00005 0.00007 -0.00009 0.00029 -0.00011 0.00010 0.00011 -0.00021 0.00008 0.00022 0.00038 -0.00038 -0.00072 -0.00060 -0.00191 0.00037 0.00076 -0.00129 -0.00040 -0.00014 -0.00056 0.00150 -0.00102 0.00104 0.00150 0.00126 -0.00042 -0.00066 -0.00032 -0.00006 0.00061 0.00088 0.00028 0.00014 0.00030 0.00017 -0.00007 -0.00006 -0.00010 -0.00009 0.00050 -0.00030 0.00053 -0.00028 -0.00006 -0.00061 -0.00019 -0.00073 0.00015 0.00000 0.00025 0.00011 -0.00014 0.00038 -0.00001 0.00051 -0.00013 0.00003 -0.00014 0.00001 2.61104 1.93174 2.63559 1.87927 2.42652 2.64588 2.55371 2.61865 2.54885 2.61459 1.92187 1.92210 2.61044 1.92139 1.91914 2.58421 1.92334 2.00268 2.72470 2.69717 2.74232 2.69405 2.71916 2.66442 2.06749 2.63481 2.06758 2.06728 1.88406 1.89058 2.18839 2.11785 2.04825 2.12176 2.10900 2.03995 2.14349 2.09948 2.14993 1.94982 2.18332 2.06760 2.06938 2.14613 2.16597 2.04558 2.06954 2.12291 2.06022 2.10005 2.10784 2.11938 2.05409 2.11367 2.06332 2.10618 2.10745 2.06075 2.11492 2.08907 2.02061 2.17350 2.15282 2.16571 1.96356 2.02599 2.16887 2.08830 -0.00242 -3.13856 0.00045 3.14047 -0.64924 2.56312 2.98120 -0.21461 -0.00747 -3.10047 -3.12713 0.02162 -3.05509 0.03748 -0.01096 3.08162 0.00506 3.13985 3.12195 -0.02645 3.12307 -0.01112 -0.00308 -3.13728 -3.12158 0.01445 0.00711 -3.14005 -0.00972 3.13642 -3.13781 0.00833 -3.13949 0.00045 -0.01142 3.12852 -3.08539 -0.01125 -0.01547 3.05866 3.09516 -0.05852 0.02029 -3.13339 3.13446 0.05787 -0.00176 -3.07835 -0.00769 -3.13682 3.12924 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000044 0.004856 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.314437e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 11 21 15 24 15 10 16 16 17 16 22 23 17 25 26 17 27 28 11 13 15 12 14 12 18 14 19 20 1.3818 1.0222 1.3947 0.9945 1.2841 1.4001 1.3514 1.3857 1.3489 1.3836 1.017 1.0171 1.3814 1.0168 1.0155 1.3675 1.0178 1.0599 1.4419 1.4272 1.4512 1.4255 1.4389 1.4099 1.0941 1.3942 1.0941 1.094 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 11 15 10 16 16 16 22 17 17 25 17 17 27 11 11 13 4 4 12 1 1 9 10 10 11 9 9 14 10 10 13 2 2 3 4 4 5 5 5 7 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 24 16 17 22 23 23 25 26 26 27 28 28 13 15 15 12 14 14 9 12 12 11 18 18 14 19 19 13 20 20 3 9 9 5 6 6 7 8 8 108.0042 108.3273 125.3729 121.3478 117.3719 121.5584 120.832 116.8771 122.8108 120.2991 123.185 111.7014 125.1078 118.4791 118.5589 122.9576 124.0886 117.2122 118.5793 121.6572 118.0362 120.3059 120.7785 121.4259 117.6894 121.0997 118.2179 120.6819 120.7452 118.0737 121.1775 119.6959 115.7755 124.5286 123.3527 124.0691 112.5097 116.075 124.2611 119.6628 -DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 21 21 24 24 16 16 10 10 17 17 16 16 22 22 23 23 25 25 26 26 27 27 28 28 13 13 15 15 11 11 15 15 11 11 13 13 4 4 14 14 4 4 12 12 1 1 9 9 9 9 19 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 11 11 15 15 10 10 16 16 16 16 17 17 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 9 12 3 9 12 14 5 6 4 6 7 8 4 5 4 5 5 8 5 8 5 7 5 7 1 12 1 12 14 19 14 19 2 3 2 3 11 18 11 18 13 20 13 20 10 18 10 18 10 20 10 -0.1433 -179.8387 0.004 179.9577 -37.157 146.8907 170.9191 -12.3173 -0.4714 -177.5697 -179.1485 1.2469 -175.012 2.062 -0.5699 176.5041 0.204 179.828 178.8988 -1.4773 178.9573 -0.634 -0.2119 -179.8032 -178.869 0.8196 0.3901 -179.9214 -0.5529 179.7068 -179.7773 0.4824 -179.9083 0.0429 -0.6845 179.2667 -176.7764 -0.6101 -0.8757 175.2905 177.3311 -3.3528 1.1481 -179.5358 179.5994 3.2937 -0.1003 -176.406 -0.4334 -179.728 179.3005 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12799999999987 AuxInfo=1/0/N:14,13,12,10,9,11,15,17,16,7,8,6,4,5,1,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,17.1/rA:28OOO1N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s9;s10s11;s9;s10s13;s2s3s9;s4s5s6;s5s7s8;s12;s13;s14;s1;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229328 0.000000 2.674487 2.236477 0.000000 4.805258 6.367420 6.475273 0.000000 6.622180 8.746937 8.667868 2.402084 0.000000 4.968611 7.676224 7.202890 2.438750 2.317426 0.000000 8.667259 10.555642 10.641788 4.287955 2.332838 4.607961 0.000000 7.506123 8.607024 9.044235 2.858247 2.464025 4.402287 2.382951 0.000000 2.431703 2.372072 2.390365 4.223691 6.536284 5.377110 8.452246 6.731887 0.000000 3.620720 5.029993 5.089598 1.394995 3.724721 3.026658 5.656239 4.096226 2.833040 0.000000 1.350786 3.681294 2.889911 3.729343 5.804339 4.398475 7.822182 6.426132 1.420292 2.420509 0.000000 2.330124 4.837651 4.291311 2.476046 4.414120 3.100678 6.461709 5.223993 2.465591 1.404958 1.402569 0.000000 3.692626 2.781411 3.661488 3.665951 6.061597 5.311502 7.820913 5.867583 1.419096 2.435125 2.432884 2.823010 0.000000 4.147638 4.156473 4.821689 2.396029 4.772038 4.322163 6.483906 4.534908 2.434705 1.432719 2.798209 2.454295 1.375093 0.000000 2.863226 1.373277 1.228763 5.665999 7.969573 6.704832 9.884103 8.133224 1.442381 4.274951 2.473513 3.771375 2.509060 3.764981 0.000000 5.290396 7.455334 7.304125 1.338875 1.407743 1.393601 3.667886 3.045352 5.206904 2.454173 4.447089 3.067296 4.842883 3.640309 6.628604 0.000000 7.441251 9.164549 9.309023 2.896880 1.338786 3.601201 1.417597 1.395800 7.079072 4.275177 6.514427 5.174487 6.418742 5.075635 8.515443 2.442107 0.000000 2.520676 5.787365 4.932165 2.781011 4.171755 2.649594 6.231383 5.384755 3.434528 2.187080 2.146056 1.086785 3.908110 3.455233 4.618927 2.917075 5.073589 0.000000 4.582073 2.415633 3.947280 4.547433 6.922276 6.309613 8.559769 6.459595 2.160428 3.436569 3.417969 3.917676 1.094851 2.152672 2.718642 5.772600 7.163768 5.002452 0.000000 5.234568 4.812765 5.780776 2.579106 4.740880 4.734815 6.202247 4.063972 3.427318 2.174046 3.885720 3.428313 2.149941 1.087799 4.655980 3.837941 4.819277 4.346001 2.499569 0.000000 1.031747 3.747022 1.830065 5.682395 7.605268 5.958262 9.637665 8.366106 2.534763 4.411350 1.995951 3.237306 3.939050 4.681469 2.396558 6.258540 8.387229 3.544042 4.648201 5.758568 0.000000 5.793377 8.645533 8.102834 3.322221 2.460320 1.010118 4.547772 4.828064 6.355300 4.029560 5.337845 4.070642 6.305737 5.301505 7.656486 2.090472 3.797374 3.506205 7.291294 5.647836 6.784694 0.000000 4.260500 7.014813 6.442829 2.712592 3.251528 1.009263 5.571434 5.114674 4.758559 2.826665 3.760894 2.632756 4.849996 4.058018 6.006331 2.094506 4.480310 2.259201 5.856940 4.627104 5.208340 1.719016 0.000000 4.757318 0.997545 2.329760 7.336943 9.706469 8.557131 11.531010 9.593780 3.240697 5.983887 4.436715 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13223 0.85952 0.94216 0.89071 1.07980 1.21895 1.17906 0.26463 0.44897 0.40755 1.13228 0.85946 0.94768 0.88020 1.05101 1.23652 1.18320 0.27049 0.46957 0.40802 1.13240 0.85932 0.96111 0.85542 1.20637 1.09150 1.12587 0.36542 0.36673 0.34762 1.15948 0.83063 0.85376 0.72954 0.94661 0.98208 1.07472 0.00803 0.36424 0.25747 1.15954 0.83063 0.86479 0.69518 0.96458 0.97631 1.04923 0.09885 0.34776 0.19179 1.15910 0.83131 0.82615 0.72859 1.01087 1.18021 0.95678 0.20586 0.52493 0.19217 1.15922 0.83119 0.83407 0.75162 0.93392 1.17204 1.00884 0.17265 0.51446 0.22085 1.15914 0.83128 0.82989 0.73230 1.03783 1.15335 0.94373 0.28004 0.47848 0.15267 1.17414 0.81401 0.74119 0.42275 0.88235 0.89552 0.90495 -0.02809 0.13981 -0.01240 1.17443 0.81404 0.77142 0.34803 0.85928 0.82383 0.88572 -0.06350 0.06572 -0.01344 1.17444 0.81380 0.77824 0.31914 0.93347 0.79086 0.81670 0.02319 0.11440 0.05376 1.17422 0.81406 0.74152 0.54125 0.90279 0.86953 0.90211 0.11321 0.24371 0.23095 1.17438 0.81397 0.75480 0.54750 0.94231 0.80213 0.87323 0.02343 0.19297 0.17153 1.17432 0.81405 0.74785 0.53945 0.92997 0.83688 0.87555 0.09070 0.22095 0.18564 1.17452 0.81384 0.80499 0.16669 0.94002 0.76979 0.78287 0.13698 0.14165 0.11252 1.17449 0.81443 0.78210 0.25566 0.87713 0.78146 0.85028 0.06369 0.17744 0.10565 1.17453 0.81454 0.78530 0.23193 0.84834 0.76854 0.86993 0.01850 0.16343 0.12293 0.51248 0.19505 0.51249 0.21967 0.51643 0.23626 0.43870 0.16616 0.49197 0.17751 0.49576 0.16730 0.46900 0.14747 0.49051 0.18313 0.50150 0.20529 0.50024 0.19486 0.46828 0.15052 4.9508 -1.3731 1.6313 5.3904 -66.3072 -104.4739 -86.4285 4.7962 -1.3417 3.4143 19.4293 -18.7374 -0.6920 4.7962 -1.3417 3.4143 155.8858 -22.6627 46.1498 -18.5827 -27.2320 91.3926 38.4202 -14.7115 22.3756 4.6466 -4470.3085 -320.6607 -746.3193 114.9685 -63.0901 -94.7606 112.9674 18.9698 145.5467 -1214.5074 -1050.2189 -203.3069 41.1987 4.2276 -5.8976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12799999999987 AuxInfo=1/0/N:14,13,12,10,9,11,15,17,16,7,8,6,4,5,1,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,17.1/rA:28OOO1N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s9;s10s11;s9;s10s13;s2s3s9;s4s5s6;s5s7s8;s12;s13;s14;s1;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254015 0.000000 2.596806 2.316964 0.000000 4.888643 6.458357 6.518070 0.000000 6.637215 8.814834 8.648591 2.409533 0.000000 4.973597 7.592827 7.088651 2.415698 2.302727 0.000000 8.721254 10.605824 10.645921 4.207302 2.316437 4.609332 0.000000 7.291718 8.541429 8.857609 2.596887 2.401371 4.208911 2.376643 0.000000 2.465704 2.410685 2.422295 4.264142 6.544508 5.274133 8.448366 6.557688 0.000000 3.708413 5.108034 5.132849 1.400113 3.715066 2.947268 5.597644 3.853279 2.867034 0.000000 1.381759 3.729402 2.875977 3.769801 5.789705 4.325454 7.821223 6.197982 1.441909 2.465123 0.000000 2.393397 4.884194 4.285015 2.495949 4.388306 3.054485 6.440463 4.954637 2.473569 1.425532 1.409877 0.000000 3.743837 2.834738 3.717711 3.709673 6.097780 5.200533 7.808454 5.751455 1.427158 2.462796 2.465438 2.834179 0.000000 4.217134 4.228906 4.878337 2.423454 4.804355 4.216928 6.441668 4.400322 2.456877 1.438865 2.835857 2.462704 1.394235 0.000000 2.862596 1.394658 1.284087 5.715125 7.981080 6.600929 9.894369 7.976715 1.451238 4.317594 2.487154 3.783597 2.529101 3.800053 0.000000 5.346166 7.506127 7.298407 1.351438 1.385729 1.383580 3.611507 2.840261 5.213085 2.444879 4.453827 3.069743 4.855207 3.644451 6.639320 0.000000 7.443836 9.227728 9.291335 2.830572 1.348869 3.571046 1.381432 1.367550 7.072017 4.221345 6.484678 5.120150 6.433800 5.072808 8.519228 2.384217 0.000000 2.580730 5.836923 4.914097 2.789907 4.118475 2.672298 6.211513 5.070907 3.449116 2.203555 2.149053 1.094112 3.926383 3.467728 4.634985 2.920957 4.992472 0.000000 4.628181 2.476076 4.027944 4.589474 6.968061 6.185005 8.545845 6.392207 2.170360 3.459423 3.450684 3.928165 1.094111 2.167430 2.745734 5.782678 7.193266 5.020092 0.000000 5.310501 4.892139 5.851168 2.609793 4.803062 4.636885 6.151661 4.011153 3.454668 2.179138 3.929532 3.444124 2.172527 1.093968 4.697863 3.852032 4.842561 4.364761 2.518871 0.000000 1.022211 3.669355 1.683360 5.698156 7.576865 5.911175 9.644455 8.098782 2.467709 4.420523 1.956351 3.238010 3.883326 4.653588 2.302151 6.260364 8.341289 3.575498 4.585653 5.734447 0.000000 5.766741 8.562013 7.968678 3.299427 2.411642 1.017009 4.542173 4.665123 6.251545 3.958325 5.249876 4.010579 6.207449 5.215164 7.546258 2.059729 3.759441 3.487026 7.181968 5.574887 6.719352 0.000000 4.194122 6.850735 6.248251 2.684925 3.254217 1.017139 5.570159 4.902360 4.574949 2.704947 3.607578 2.519694 4.668968 3.901681 5.821097 2.102838 4.451054 2.239407 5.665533 4.494220 5.088170 1.768961 0.000000 4.710629 0.994459 2.349754 7.404280 9.742692 8.436323 11.564050 9.511963 3.245706 6.036365 4.434474 5.690304 3.820839 5.213752 1.950959 8.418868 10.185331 6.579123 3.449769 5.886017 3.954475 9.387112 7.650897 0.000000 8.985700 11.156891 11.047642 4.698987 2.452987 4.573652 1.016799 3.275679 8.925184 6.070965 8.183918 6.777891 8.385709 7.036735 10.368258 3.838164 2.052376 6.421638 9.179675 6.831700 9.945623 4.283639 5.581444 12.100726 0.000000 9.466829 11.135625 11.298121 4.882117 3.261584 5.564187 1.015538 2.630038 9.061783 6.253340 8.521908 7.173555 8.335320 6.967206 10.497977 4.477768 2.111880 7.006879 8.999966 6.571264 10.364064 5.546851 6.500157 12.102016 1.762702 0.000000 8.120006 9.101578 9.562002 3.526039 3.327315 5.225179 2.631506 1.017780 7.253248 4.685725 7.001134 5.823163 6.356849 5.046101 8.635423 3.858027 2.104692 5.984930 6.887445 4.522224 8.888467 5.653856 5.914866 10.071409 3.636223 2.477378 0.000000 6.364917 7.485442 7.827931 1.715727 2.522204 3.758385 3.277818 1.059937 5.508224 2.849866 5.213323 4.028874 4.694111 3.347817 6.925149 2.393324 2.016342 4.291297 5.359697 3.029096 7.131697 4.413731 4.278132 8.456345 4.065032 3.663157 1.843962 0.000000 1.3344361 0.1865546 0.1698864 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6674 LenP2D= 22028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.80D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -847.630071417483 -847.758742999691 -0.128671582208 -847.912715788321 -0.153972788630 -847.164139732096 0.748576056225 -847.903787353866 -0.739647621770 -847.990115979301 -0.086328625435 -847.990585011230 -0.000469031928 -847.990688248213 -0.000103236983 -847.990700199089 -0.000011950876 -847.990708007236 -0.000007808148 -847.990812714894 -0.000104707658 -847.990812855732 -0.000000140838 -847.990812850486 0.000000005247 -847.990812917699 -0.000000067214 -847.990812923649 -0.000000005949 -847.990812923904 -0.000000000255 -847.990812923978 -0.000000000075 -847.990812923983 -0.000000000004 -847.990812924 18 8.445428616902e+02 -4.267335082443e+03 1.433182955205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94777973e+00 -5.40227015e-01 6.41807459e-01 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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.031346653 0.018208312 -0.022055220 -0.005933723 -0.016265908 0.023640663 -0.036578036 0.038564277 -0.051523456 0.010239405 -0.000284717 0.001030978 -0.003766853 0.005818662 0.000165191 -0.002169718 -0.002519846 0.008274899 -0.011032470 -0.011193915 0.000094025 -0.006751892 0.005880668 -0.011075692 0.003534638 -0.003181121 0.004384495 0.013952416 -0.005514528 0.002182348 0.003974831 -0.002189198 0.001518350 -0.002049504 -0.000250359 0.001516844 -0.013282896 -0.005235086 0.007638646 0.008360380 -0.000083128 0.000135796 0.025903012 -0.022628755 0.030107750 0.008931191 -0.000410164 0.007101991 0.003113548 -0.001695769 -0.003374038 0.001180736 0.002285763 -0.003231650 0.000345287 0.000212394 -0.000521535 0.003282745 -0.001373397 0.001901400 0.016800879 -0.004708840 0.004786502 0.009822355 0.002017182 -0.000223803 -0.010022864 -0.000453703 0.000411120 0.005398942 0.002137409 -0.003492466 -0.006187043 0.003145007 -0.004430901 0.004473500 0.000245377 0.011603763 0.010598471 0.003741989 0.005795594 -0.000790686 -0.004268605 -0.012361596 0.051523456 0.012374223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.009708121974 -848.009721923344 -0.000013801370 -848.009720377473 0.000001545870 -848.009722230951 -0.000001853477 -848.009722280200 -0.000000049249 -848.009722284447 -0.000000004247 -848.009722285289 -0.000000000842 -848.009722285301 -0.000000000013 -848.009722285309 -0.000000000008 -848.009722285 9 8.441990613577e+02 -4.270767500794e+03 1.435071980475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808728 -18.771160 -18.764580 -14.029354 -14.011993 -14.011157 -13.980032 -13.976512 -10.034411 -10.025275 -10.006737 -9.972362 -9.949074 -9.916331 -9.910906 -9.896245 -9.895788 -1.014389 -0.960862 -0.925133 -0.922926 -0.880893 -0.814372 -0.808343 -0.787307 -0.763076 -0.691130 -0.671420 -0.621602 -0.588350 -0.562000 -0.544031 -0.540706 -0.519122 -0.504332 -0.486121 -0.480821 -0.467414 -0.437730 -0.432393 -0.428212 -0.414731 -0.409792 -0.398236 -0.389917 -0.380995 -0.359835 -0.350525 -0.337256 -0.333844 -0.327849 -0.298688 -0.293049 -0.271723 -0.256703 -0.236424 -0.234533 -0.223358 -0.218126 -0.206364 -0.196409 -0.181310 -0.081650 -0.034041 -0.026834 0.015183 0.038411 0.042352 0.058081 0.075822 0.084421 0.094633 0.099455 0.114704 0.121304 0.129959 0.141388 0.152684 0.161108 0.174071 0.175063 0.182472 0.195394 0.204943 0.216348 0.231032 0.244832 0.257596 0.261069 0.265600 0.271465 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85945 0.94657 0.89862 1.08311 1.20373 1.17285 0.25189 0.44902 0.41865 1.13234 0.85940 0.95236 0.89064 1.04248 1.22579 1.18239 0.26037 0.46394 0.42055 1.13249 0.85926 0.96282 0.88253 1.20818 1.08314 1.09521 0.40127 0.37432 0.34946 1.15945 0.83069 0.84382 0.76265 0.94170 1.01355 1.05687 0.05690 0.39676 0.25478 1.15953 0.83063 0.86554 0.69567 0.95517 0.99542 1.04704 0.08304 0.35146 0.21308 1.15907 0.83134 0.82293 0.73004 1.00728 1.18527 0.95973 0.21485 0.52098 0.19980 1.15905 0.83139 0.82140 0.71932 0.95391 1.20784 0.99704 0.18446 0.53820 0.20996 1.15912 0.83127 0.82687 0.73386 1.04275 1.15859 0.94217 0.28142 0.51911 0.13739 1.17419 0.81403 0.74124 0.44084 0.87494 0.88939 0.89666 -0.04613 0.12461 -0.00292 1.17446 0.81405 0.77018 0.36323 0.85700 0.82202 0.87346 -0.06364 0.04415 -0.00911 1.17449 0.81384 0.77483 0.35341 0.92620 0.78524 0.80373 0.01566 0.11291 0.06878 1.17425 0.81408 0.74012 0.55250 0.89794 0.86609 0.89359 0.11683 0.24071 0.23721 1.17440 0.81400 0.75490 0.55892 0.93451 0.80700 0.86245 0.03976 0.19079 0.17023 1.17435 0.81407 0.74733 0.55273 0.92099 0.83583 0.86991 0.09539 0.21631 0.18706 1.17461 0.81386 0.80205 0.22347 0.92272 0.75708 0.76643 0.12889 0.13956 0.11132 1.17447 0.81440 0.78353 0.22480 0.88434 0.78078 0.85298 0.04693 0.17378 0.07390 1.17449 0.81450 0.78702 0.17649 0.85440 0.77529 0.88284 0.00085 0.15998 0.12588 0.50993 0.19945 0.51247 0.22265 0.51373 0.24111 0.44537 0.16883 0.48752 0.17948 0.48841 0.16146 0.47188 0.14336 0.48565 0.17183 0.49376 0.19476 0.49488 0.20997 0.44144 0.12912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N N C C C C C C C C C H H H H H H H H H H H -0.416178 -0.430268 -0.348686 -0.317169 -0.196587 -0.631284 -0.622586 -0.632527 0.093152 0.354190 0.170906 -0.533332 -0.306955 -0.413970 0.160002 0.190091 0.248268 0.290623 0.264872 0.245163 0.385798 0.332998 0.350122 0.384754 0.342525 0.311475 0.295155 0.429447 0.00000 2.31656281e+00 -4.72660695e-01 9.04509331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8881 -1.2014 2.2990 6.4342 -63.0258 -104.5113 -88.6316 10.0000 0.7381 3.4243 22.3638 -19.1217 -3.2420 10.0000 0.7381 3.4243 187.6774 -23.1365 49.9296 -9.9193 -4.2770 110.8691 42.1624 -16.7164 25.2235 2.8916 -4266.1184 -337.8220 -721.2504 331.9996 49.5569 -74.2120 112.0645 38.9844 137.3311 -1182.7636 -1050.5146 -201.8124 77.9703 11.9272 -5.2334 0 -848.0097223 7.823E-9 4.567E-5 16.6269215,-14.2165376,-2.4103839,7.4347724,0.5487567,2.5459034 C01 [X(C9H11N5O3)] 2.3165628 -0.4726607 0.9045093 @ 0.000051356 0.000008741 -0.000016198 -0.000006552 -0.000010182 0.000035561 -0.000013824 0.000013976 0.000010043 0.000015638 0.000030572 -0.000022607 -0.000009703 0.000066838 0.000022586 0.000009775 0.000051093 -0.000005126 -0.000046259 -0.000031845 -0.000000140 -0.000026016 0.000005825 -0.000111671 -0.000156954 0.000091610 -0.000080412 0.000043899 0.000011177 0.000009863 -0.000101659 -0.000000517 0.000011087 0.000030440 0.000048564 -0.000105885 0.000041784 -0.000031703 0.000033422 0.000032942 -0.000024400 0.000048408 0.000003924 -0.000008782 -0.000079590 0.000011898 -0.000162848 0.000047491 -0.000053733 0.000003643 -0.000005908 -0.000021146 0.000021100 0.000040342 0.000006071 -0.000007290 0.000003974 0.000000468 -0.000001743 -0.000005499 0.000042902 -0.000071141 0.000103491 0.000018650 -0.000004900 0.000002369 -0.000002548 0.000000875 -0.000010011 0.000004519 -0.000004356 0.000003195 -0.000007603 0.000010490 0.000019538 0.000033841 0.000010208 0.000013943 0.000011441 0.000004555 0.000028314 0.000086451 -0.000019559 0.000009421 226.12799999999987 AuxInfo=1/0/N:14,13,12,10,9,11,15,17,16,7,8,6,4,5,1,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,17.1/rA:28OOO1N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s9;s10s11;s9;s10s13;s2s3s9;s4s5s6;s5s7s8;s12;s13;s14;s1;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000276771 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H11N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12799999999987 0 1 AuxInfo=1/0/N:14,13,12,10,9,11,15,17,16,7,8,6,4,5,1,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,17.1/rA:28OOO1N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s9;s10s11;s9;s10s13;s2s3s9;s4s5s6;s5s7s8;s12;s13;s14;s1;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18538.inp" -scrdir="/scratch/" chk=000276771-Freq.chk nprocshared=4 mem=3GB #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 000276771 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000050 0.010053 0.002962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.817514e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.4867289783 192 452 192 62 62 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12799999999987 AuxInfo=1/0/N:14,13,12,10,9,11,15,17,16,7,8,6,4,5,1,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,17.1/rA:28OOO1N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s9;s10s11;s9;s10s13;s2s3s9;s4s5s6;s5s7s8;s12;s13;s14;s1;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254015 0.000000 2.596806 2.316965 0.000000 4.888642 6.458357 6.518070 0.000000 6.637214 8.814835 8.648591 2.409532 0.000000 4.973597 7.592827 7.088652 2.415698 2.302727 0.000000 8.721253 10.605824 10.645922 4.207302 2.316438 4.609333 0.000000 7.291718 8.541430 8.857610 2.596888 2.401370 4.208911 2.376642 0.000000 2.465704 2.410685 2.422296 4.264142 6.544509 5.274133 8.448367 6.557689 0.000000 3.708412 5.108034 5.132849 1.400114 3.715066 2.947268 5.597645 3.853280 2.867034 0.000000 1.381758 3.729402 2.875977 3.769801 5.789705 4.325453 7.821223 6.197983 1.441910 2.465123 0.000000 2.393396 4.884194 4.285015 2.495949 4.388306 3.054486 6.440463 4.954637 2.473569 1.425532 1.409877 0.000000 3.743836 2.834738 3.717711 3.709674 6.097781 5.200534 7.808454 5.751456 1.427157 2.462796 2.465439 2.834179 0.000000 4.217133 4.228906 4.878337 2.423454 4.804355 4.216928 6.441668 4.400322 2.456877 1.438865 2.835857 2.462704 1.394236 0.000000 2.862596 1.394658 1.284087 5.715125 7.981081 6.600929 9.894370 7.976716 1.451238 4.317594 2.487155 3.783597 2.529101 3.800053 0.000000 5.346165 7.506127 7.298407 1.351437 1.385729 1.383580 3.611507 2.840261 5.213085 2.444879 4.453827 3.069743 4.855207 3.644451 6.639321 0.000000 7.443835 9.227728 9.291335 2.830572 1.348870 3.571046 1.381432 1.367549 7.072016 4.221345 6.484678 5.120150 6.433800 5.072808 8.519228 2.384217 0.000000 2.580730 5.836923 4.914098 2.789907 4.118475 2.672298 6.211513 5.070907 3.449117 2.203555 2.149053 1.094113 3.926384 3.467727 4.634986 2.920957 4.992471 0.000000 4.628181 2.476076 4.027944 4.589474 6.968061 6.185005 8.545845 6.392208 2.170360 3.459423 3.450684 3.928165 1.094111 2.167431 2.745734 5.782678 7.193266 5.020092 0.000000 5.310500 4.892139 5.851168 2.609794 4.803062 4.636885 6.151662 4.011154 3.454667 2.179138 3.929531 3.444124 2.172527 1.093968 4.697863 3.852032 4.842561 4.364761 2.518870 0.000000 1.022211 3.669355 1.683361 5.698155 7.576864 5.911175 9.644455 8.098782 2.467709 4.420522 1.956351 3.238009 3.883326 4.653587 2.302151 6.260364 8.341288 3.575498 4.585652 5.734446 0.000000 5.766741 8.562013 7.968678 3.299426 2.411642 1.017009 4.542173 4.665122 6.251545 3.958325 5.249875 4.010580 6.207450 5.215164 7.546258 2.059728 3.759441 3.487025 7.181969 5.574887 6.719352 0.000000 4.194122 6.850735 6.248251 2.684925 3.254217 1.017138 5.570160 4.902360 4.574948 2.704946 3.607577 2.519693 4.668968 3.901681 5.821097 2.102838 4.451054 2.239406 5.665533 4.494220 5.088169 1.768962 0.000000 4.710629 0.994458 2.349754 7.404281 9.742692 8.436323 11.564050 9.511964 3.245706 6.036365 4.434474 5.690304 3.820839 5.213751 1.950959 8.418868 10.185330 6.579123 3.449769 5.886017 3.954475 9.387112 7.650897 0.000000 8.985700 11.156891 11.047642 4.698987 2.452987 4.573653 1.016800 3.275679 8.925185 6.070966 8.183918 6.777892 8.385709 7.036735 10.368258 3.838164 2.052377 6.421638 9.179675 6.831700 9.945623 4.283639 5.581444 12.100726 0.000000 9.466829 11.135626 11.298121 4.882117 3.261584 5.564187 1.015538 2.630038 9.061783 6.253340 8.521909 7.173555 8.335321 6.967206 10.497978 4.477768 2.111881 7.006879 8.999967 6.571265 10.364064 5.546850 6.500157 12.102016 1.762703 0.000000 8.120005 9.101578 9.562002 3.526040 3.327315 5.225179 2.631506 1.017780 7.253247 4.685726 7.001134 5.823162 6.356849 5.046101 8.635423 3.858027 2.104692 5.984930 6.887444 4.522224 8.888466 5.653856 5.914866 10.071409 3.636224 2.477379 0.000000 6.364916 7.485443 7.827932 1.715727 2.522203 3.758385 3.277818 1.059937 5.508225 2.849867 5.213323 4.028874 4.694112 3.347818 6.925150 2.393324 2.016341 4.291297 5.359698 3.029096 7.131697 4.413730 4.278132 8.456345 4.065031 3.663157 1.843961 0.000000 C9H11N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12799999999987 AuxInfo=1/0/N:14,13,12,10,9,11,15,17,16,7,8,6,4,5,1,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,17.1/rA:28OOO1N2N2NNNC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s9;s10s11;s9;s10s13;s2s3s9;s4s5s6;s5s7s8;s12;s13;s14;s1;s6;s6;s2;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3344362 0.1865546 0.1698864 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= 7750 NPrTT= 40293 LenC2= 6674 LenP2D= 22028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.80D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -847.661917481281 -847.784710114808 -0.122792633526 -847.918220335144 -0.133510220336 -846.870199938903 1.048020396241 -847.882227233238 -1.012027294335 -848.008247095796 -0.126019862559 -848.009452914159 -0.001205818362 -848.009703199735 -0.000250285576 -848.009777907646 -0.000074707911 -848.009788464318 -0.000010556672 -848.009720275316 0.000068189002 -848.009720111773 0.000000163544 -848.009720473725 -0.000000361952 -848.009720502320 -0.000000028595 -848.009720527716 -0.000000025396 -848.009720528265 -0.000000000549 -848.009720528337 -0.000000000073 -848.009720528360 -0.000000000023 -848.009720528 18 8.441990225232e+02 -4.270767351099e+03 1.435071879069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255531. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 1.07D+03 2.87D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 1.85D+02 1.98D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 8.97D-01 1.28D-01. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 7.93D-04 2.94D-03. 72 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.34D-07 2.90D-05. 14 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.05D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 3.12D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.567 0.279 146.394 2.895 0.167 74.872 601.011 12.234 325.291 -5.021 -9.072 123.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1358.300S 2018-03-21T07:20:16.000+01:00 -18.80873 -18.77116 -18.76458 -14.02935 -14.01199 -14.01116 -13.98004 -13.97651 -10.03441 -10.02527 -10.00674 -9.97236 -9.94908 -9.91633 -9.91091 -9.89625 -9.89580 -1.01439 -0.96086 -0.92513 -0.92292 -0.88089 -0.81437 -0.80834 -0.78731 -0.76308 -0.69113 -0.67142 -0.62160 -0.58835 -0.56200 -0.54403 -0.54071 -0.51912 -0.50433 -0.48612 -0.48082 -0.46741 -0.43773 -0.43239 -0.42821 -0.41473 -0.40979 -0.39824 -0.38992 -0.38100 -0.35984 -0.35053 -0.33726 -0.33385 -0.32785 -0.29869 -0.29305 -0.27173 -0.25671 -0.23642 -0.23453 -0.22336 -0.21813 -0.20636 -0.19641 -0.18131 -0.08165 -0.03404 -0.02683 0.01518 0.03841 0.04235 0.05808 0.07582 0.08442 0.09464 0.09944 0.11470 0.12130 0.12996 0.14139 0.15268 0.16111 0.17407 0.17506 0.18246 0.19539 0.20493 0.21634 0.23104 0.24481 0.25758 0.26106 0.26559 0.27149 0.28234 0.29068 0.29544 0.30937 0.31618 0.32970 0.34361 0.34823 0.35171 0.35614 0.36707 0.36835 0.38504 0.38804 0.39465 0.41123 0.41437 0.41794 0.42167 0.43274 0.43499 0.43926 0.44748 0.45801 0.46516 0.46732 0.48538 0.50114 0.50420 0.51341 0.53356 0.53941 0.55357 0.56522 0.57521 0.60252 0.62401 0.63465 0.64933 0.66263 0.67011 0.67608 0.68968 0.70274 0.72493 0.73290 0.75561 0.77093 0.78441 0.79431 0.80160 0.82390 0.83343 0.86330 0.87162 0.89917 0.92241 0.93793 0.94265 0.94595 0.95546 0.97665 0.99275 1.01621 1.04489 1.05401 1.06331 1.07508 1.10834 1.13621 1.15760 1.16588 1.18851 1.24605 1.29927 1.34526 1.35876 1.40911 1.42693 1.45739 1.50154 1.58268 1.72184 1.76188 22.26582 22.38348 22.44469 22.49337 22.56322 22.58710 22.67182 22.72197 22.77797 31.42194 31.46801 31.48409 31.54453 31.58120 41.46421 41.54431 41.55300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N N C C C C C C C C C H H H H H H H H H H H -0.416202 -0.430258 -0.348683 -0.317205 -0.196591 -0.631272 -0.622652 -0.632565 0.093063 0.354354 0.171049 -0.533312 -0.307038 -0.414000 0.159981 0.190000 0.248378 0.290663 0.264891 0.245145 0.385795 0.332990 0.350110 0.384755 0.342523 0.311472 0.295162 0.429447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N N N C C C C C C C C C -0.030407 -0.045504 -0.348683 -0.317205 -0.196591 0.051828 0.031342 0.092043 0.093063 0.354354 0.171049 -0.242649 -0.042146 -0.168855 0.159981 0.190000 0.248378 0.00000 -2.29402053e+00 -1.05494421e+00 1.80710926e-01 3.22567219e+02 2.78505212e-01 1.46393510e+02 2.89475897e+00 1.66573212e-01 7.48719291e+01 -5.5772 -2.7747 -0.0009 -0.0007 -0.0006 4.8789 37.1687 40.6652 70.4805 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1673 40.6618 70.4771 101.4889 120.1613 124.2046 177.7906 185.4428 217.0646 240.1126 280.1629 292.8313 312.0705 343.4993 385.7149 415.8953 439.3243 447.3083 469.1827 493.6743 505.6582 517.7532 535.9007 543.4640 563.3883 575.1316 583.5145 630.3615 667.6253 682.3217 688.3028 711.3363 723.6938 751.6161 770.3877 833.5946 852.3314 861.6042 891.7458 947.2307 951.3869 973.8258 999.8551 1017.2410 1034.4504 1084.1450 1117.2783 1169.2934 1175.8870 1199.5032 1232.4817 1296.3541 1308.3914 1365.6003 1400.5871 1416.6173 1450.9561 1453.5865 1486.5703 1518.7336 1534.5712 1543.1354 1580.7339 1597.9091 1606.0825 1632.0547 1664.0734 2908.6160 2999.3229 3152.2499 3161.6002 3174.9539 3533.2635 3541.3053 3559.9203 3603.5865 3697.2317 3715.0042 5.8766 5.9758 4.8622 5.5164 8.2397 6.4482 5.7714 5.8917 6.1799 5.6216 1.1905 4.6673 3.8353 4.7606 5.1867 3.1978 8.4813 2.4928 1.2037 1.2574 4.3263 3.4812 1.1524 1.1742 1.2095 5.8542 4.3811 5.4855 5.1633 4.2576 6.6010 8.2083 5.5904 4.3294 4.7080 1.6211 1.1312 4.5439 1.3975 3.7209 1.0941 1.3262 2.4053 3.9468 1.8182 1.7200 1.5470 1.8371 1.6236 2.3603 1.5578 2.6806 2.2222 4.4190 4.5426 2.7412 3.1335 2.7089 2.9592 3.1780 3.1248 4.3451 5.7578 1.2974 1.8729 2.2895 3.2626 1.0757 1.0693 1.0875 1.0913 1.0976 1.0640 1.0442 1.0452 1.0835 1.1054 1.1053 0.0048 0.0058 0.0142 0.0335 0.0701 0.0586 0.1075 0.1194 0.1716 0.1910 0.0551 0.2358 0.2201 0.3309 0.4546 0.3259 0.9645 0.2939 0.1561 0.1806 0.6517 0.5498 0.1950 0.2043 0.2262 1.1409 0.8789 1.2842 1.3559 1.1679 1.8425 2.4471 1.7251 1.4410 1.6463 0.6637 0.4842 1.9875 0.6548 1.9670 0.5835 0.7410 1.4168 2.4062 1.1463 1.1911 1.1378 1.4799 1.3227 2.0009 1.3942 2.6542 2.2413 4.8554 5.2502 3.2412 3.8868 3.3722 3.8529 4.3189 4.3356 6.0962 8.4766 1.9518 2.8464 3.5930 5.3231 5.3621 5.6675 6.3668 6.4268 6.5187 7.8262 7.7154 7.8041 8.2896 8.9030 8.9873 1.2762 1.0456 1.0189 0.1863 0.5625 3.0380 12.3480 9.9306 6.9108 1.6236 40.6294 0.4669 17.0219 15.8552 25.2497 6.3196 8.2323 46.4607 216.7152 393.3457 11.5449 5.1049 9.3991 42.9136 117.4879 22.5071 30.5448 0.7798 30.8017 26.1576 27.0081 40.5848 6.2664 4.6191 12.0336 28.3438 166.0407 34.4133 3.8337 28.2882 145.8930 0.2173 29.3998 298.2694 75.7038 7.2349 249.0481 8.8460 118.6863 119.1120 99.0275 117.6418 132.0405 142.4270 322.2111 104.8962 372.9422 735.5776 121.7756 118.0808 1036.7696 264.2679 47.2805 114.9685 525.2725 1516.9577 53.7040 765.5759 261.2990 1.9415 2.0970 6.6120 82.9756 51.2020 111.9096 36.5881 52.9239 39.1972 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.08 0.06 0.17 -0.04 -0.08 -0.03 0.04 -0.01 0.18 0.00 0.06 -0.12 -0.01 0.01 -0.05 -0.01 0.11 -0.21 -0.04 -0.12 0.21 -0.02 -0.08 0.16 0.00 -0.01 -0.02 0.00 0.05 -0.12 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