Gaussian 09 GINC-KIMIK2022 CBGUSER 000230475 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.0865 0 1 AuxInfo=1/0/N:11,12,8,10,6,7,9,4,5,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:20OO1O1N2NC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s4;s5s6;s7;s1s4;s8s9;s6;s1;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9853.inp" -scrdir="/scratch/" chk=000230475.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 6 6 7 8 8 9 10 11 11 11 12 12 12 9 12 5 5 6 9 7 7 11 8 10 13 10 14 15 16 17 18 19 20 1.3484 1.4639 1.223 1.2218 1.3631 1.3669 1.457 1.4239 1.4824 1.4197 1.3783 1.0993 1.4214 1.0877 1.1061 1.1014 1.1061 1.0946 1.0962 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 2 2 3 4 4 7 5 5 6 7 7 10 1 1 4 8 8 9 6 6 6 15 15 16 1 1 1 18 18 19 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 3 7 7 7 11 11 6 8 8 10 13 13 4 10 10 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 117.9756 118.6786 123.9169 117.3117 118.7714 120.4072 116.4373 123.1555 122.597 117.8248 119.5782 120.2355 118.7252 121.0393 119.8871 116.0635 124.0494 117.0511 122.811 120.1379 111.3949 112.973 111.3949 107.9294 104.8093 107.9292 109.782 101.1638 109.7826 112.3511 110.9734 112.351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 9 9 6 6 2 2 3 3 4 4 11 11 4 4 4 7 7 7 5 5 6 6 7 7 13 13 1 1 4 4 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 6 6 9 9 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 10 10 4 10 18 19 20 7 11 1 10 6 8 6 8 5 8 5 8 15 16 17 15 16 17 10 13 10 13 9 14 9 14 8 14 8 14 0.0002 -179.9992 -61.1272 179.9975 61.1221 -0.001 -179.9981 -179.9993 0.0001 -179.963 0.039 -0.0298 179.9721 -179.9967 0.0013 0.0002 179.9982 -121.6847 -0.0032 121.6781 58.3183 179.9998 -58.3189 179.9976 -0.0014 -0.0005 -179.9995 -0.0004 -179.9996 179.9985 -0.0007 180.0 -0.0008 0.0006 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3673 LenP2D= 13030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.16D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00847 0.00937 0.00999 0.01475 0.01552 0.01821 0.01949 0.02036 0.02069 0.02128 0.02195 0.02375 0.07398 0.07555 0.09606 0.10104 0.10646 0.15143 0.15886 0.16000 0.16000 0.16002 0.16006 0.16086 0.16744 0.21492 0.22550 0.24411 0.24758 0.25000 0.25004 0.25117 0.27590 0.29775 0.32975 0.33015 0.33510 0.33755 0.34087 0.34147 0.34288 0.34391 0.35094 0.37245 0.38376 0.40879 0.42477 0.47315 0.49646 0.52118 0.53207 0.58639 0.68989 0.94451 RFO step: Lambda=-7.63455287D-06 EMin= 8.46848920D-03 1 2 0.00141853 0.00000090 0.00000144 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.60196 2.80054 2.44905 2.44531 2.58962 2.56119 2.79016 2.69968 2.85316 2.68992 2.63564 2.06475 2.69035 2.06295 2.08564 2.07982 2.08565 2.08318 2.07695 2.08318 2.05040 2.09738 2.14831 2.05489 2.07998 2.07643 2.01056 2.19620 2.14710 2.03441 2.10167 2.08817 2.07029 2.12473 2.08359 2.03837 2.16123 2.04151 2.14091 2.10077 1.94537 1.88925 1.94540 1.92116 1.84161 1.92117 1.92689 1.81678 1.92689 1.94403 1.90427 1.94403 0.00001 3.14159 -1.05356 3.14158 1.05353 -0.00004 -3.14159 -3.14156 0.00005 3.14054 -0.00096 -0.00091 3.14077 -3.14151 -0.00001 0.00004 3.14153 -2.11481 0.00043 2.11571 1.02683 -3.14112 -1.02584 3.14156 -0.00003 0.00006 -3.14153 -0.00005 3.14155 3.14154 -0.00004 -3.14158 0.00000 0.00000 3.14158 -0.00013 0.00001 -0.00005 -0.00013 0.00024 -0.00025 -0.00122 0.00014 -0.00008 0.00038 -0.00003 -0.00005 0.00018 0.00002 0.00007 -0.00007 0.00006 0.00005 0.00000 0.00005 -0.00033 -0.00009 0.00016 0.00004 -0.00020 0.00017 0.00015 -0.00032 -0.00013 0.00038 -0.00025 0.00007 -0.00013 0.00006 -0.00019 0.00007 0.00012 -0.00001 0.00008 -0.00007 0.00008 0.00005 0.00008 -0.00005 -0.00012 -0.00005 -0.00003 0.00010 -0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00011 -0.00048 -0.00049 0.00006 0.00007 -0.00015 0.00002 -0.00015 0.00011 -0.00003 -0.00001 0.00004 -0.00004 0.00003 -0.00003 0.00003 -0.00007 0.00001 -0.00007 0.00046 -0.00006 0.00018 0.00010 -0.00027 0.00023 0.00011 -0.00035 -0.00015 0.00042 -0.00027 0.00012 -0.00009 -0.00003 0.00002 0.00008 -0.00010 0.00008 0.00006 -0.00014 0.00010 0.00051 0.00009 -0.00027 -0.00018 -0.00027 -0.00001 0.00021 -0.00001 -0.00010 0.00001 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00078 0.00077 -0.00073 -0.00075 0.00000 0.00002 0.00000 0.00001 -0.00007 -0.00001 0.00004 -0.00006 -0.00001 0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00014 0.00033 0.00029 0.00041 -0.00071 -0.00411 0.00057 -0.00018 0.00084 -0.00018 -0.00010 0.00035 0.00006 0.00012 -0.00018 0.00011 0.00016 -0.00002 0.00016 -0.00173 -0.00040 0.00011 -0.00023 0.00012 0.00046 0.00012 -0.00058 0.00008 0.00062 -0.00070 0.00029 -0.00083 0.00054 -0.00062 0.00004 0.00058 -0.00023 0.00050 -0.00027 0.00026 0.00002 0.00029 0.00009 -0.00076 0.00010 -0.00015 0.00032 -0.00016 -0.00012 0.00023 -0.00012 0.00000 0.00000 -0.00003 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00020 -0.00025 0.00046 0.00042 -0.00006 -0.00002 -0.00006 -0.00002 -0.00029 -0.00001 0.00030 -0.00029 -0.00001 0.00031 0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00015 -0.00002 -0.00014 -0.00020 0.00047 -0.00064 -0.00426 0.00059 -0.00033 0.00095 -0.00021 -0.00011 0.00039 0.00002 0.00016 -0.00021 0.00015 0.00009 -0.00001 0.00009 -0.00128 -0.00046 0.00029 -0.00013 -0.00015 0.00069 0.00023 -0.00092 -0.00007 0.00103 -0.00097 0.00041 -0.00092 0.00051 -0.00059 0.00011 0.00048 -0.00016 0.00056 -0.00041 0.00036 0.00053 0.00038 -0.00019 -0.00094 -0.00018 -0.00017 0.00052 -0.00017 -0.00022 0.00024 -0.00022 0.00000 0.00000 -0.00003 0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 0.00058 0.00052 -0.00027 -0.00032 -0.00006 0.00000 -0.00006 0.00000 -0.00036 -0.00002 0.00035 -0.00035 -0.00002 0.00035 0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.60181 2.80051 2.44891 2.44511 2.59009 2.56055 2.78590 2.70027 2.85284 2.69088 2.63543 2.06465 2.69074 2.06297 2.08580 2.07961 2.08580 2.08327 2.07693 2.08327 2.04913 2.09691 2.14860 2.05476 2.07983 2.07712 2.01079 2.19527 2.14704 2.03545 2.10070 2.08858 2.06937 2.12523 2.08299 2.03848 2.16171 2.04135 2.14148 2.10036 1.94573 1.88978 1.94578 1.92097 1.84067 1.92100 1.92672 1.81730 1.92672 1.94381 1.90451 1.94381 0.00000 3.14159 -1.05359 3.14159 1.05358 -0.00003 -3.14158 -3.14155 0.00005 3.14112 -0.00043 -0.00118 3.14045 -3.14157 -0.00001 -0.00003 3.14153 -2.11517 0.00041 2.11605 1.02647 -3.14113 -1.02549 -3.14158 0.00002 0.00005 -3.14153 -0.00003 3.14156 3.14155 -0.00005 3.14159 -0.00001 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001219 0.000172 0.005777 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.263795e-06 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 1 1 2 3 4 4 5 6 6 7 8 8 9 10 11 11 11 12 12 12 9 12 5 5 6 9 7 7 11 8 10 13 10 14 15 16 17 18 19 20 1.3769 1.482 1.296 1.294 1.3704 1.3553 1.4765 1.4286 1.5098 1.4234 1.3947 1.0926 1.4237 1.0917 1.1037 1.1006 1.1037 1.1024 1.0991 1.1024 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 6 2 2 3 4 4 7 5 5 6 7 7 10 1 1 4 8 8 9 6 6 6 15 15 16 1 1 1 18 18 19 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 3 7 7 7 11 11 6 8 8 10 13 13 4 10 10 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 117.4794 120.1708 123.0893 117.7365 119.1742 118.9704 115.1967 125.8328 123.0198 116.5634 120.4168 119.6432 118.6189 121.7379 119.3807 116.7902 123.8291 116.9696 122.6654 120.365 111.4614 108.2459 111.4634 110.0746 105.5166 110.0751 110.4024 104.0938 110.4026 111.3849 109.1063 111.3849 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 12 12 9 9 9 9 9 6 6 2 2 3 3 4 4 11 11 4 4 4 7 7 7 5 5 6 6 7 7 13 13 1 1 4 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 12 12 12 6 6 9 9 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 10 4 10 18 19 20 7 11 1 10 6 8 6 8 5 8 5 8 15 16 17 15 16 17 10 13 10 13 9 14 9 14 8 14 8 0.0003 179.9998 -60.3645 179.9991 60.3626 -0.0021 -179.9997 -179.9979 0.0027 179.9398 -0.0548 -0.0523 179.953 -179.9953 -0.0008 0.0021 179.9965 -121.1698 0.0247 121.2211 58.8328 -179.9727 -58.7763 -180.0019 -0.0015 0.0034 -179.9963 -0.0029 179.9978 179.9968 -0.0026 180.0005 -0.0002 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13229 0.85937 0.94771 0.87928 1.02022 1.15771 1.27382 0.18066 0.31649 0.45967 1.13259 0.85895 0.97969 0.91146 1.27015 1.02769 1.05570 0.37401 0.22874 0.36087 1.13258 0.85895 0.97980 0.91313 1.28849 1.01861 1.04933 0.38177 0.19987 0.36376 1.15969 0.83034 0.88124 0.75008 0.99123 1.07416 0.88398 0.02857 0.15101 0.31638 1.15948 0.83052 0.89902 0.56339 1.03102 0.96968 0.99043 0.18596 0.02771 0.29711 1.17446 0.81394 0.77726 0.31699 0.87017 0.94805 0.72785 0.07673 -0.03612 0.18928 1.17426 0.81398 0.75545 0.39022 0.78520 0.94368 0.88561 -0.01468 -0.10525 0.23593 1.17440 0.81404 0.76086 0.52320 0.94957 0.94263 0.72006 0.02880 0.10090 0.21021 1.17444 0.81405 0.79014 0.27300 0.80815 0.93253 0.78513 -0.01207 0.14070 0.19126 1.17430 0.81413 0.75132 0.52208 0.92667 0.92799 0.79407 0.00273 0.13482 0.23520 1.17416 0.81427 0.72702 0.70960 0.95117 0.86860 0.93101 0.20214 0.15468 0.22338 1.17436 0.81426 0.75614 0.67422 0.86855 0.78324 0.98762 0.15894 0.09042 0.20051 0.50377 0.20580 0.51050 0.22225 0.50177 0.24666 0.50835 0.24818 0.50178 0.24669 0.51271 0.24322 0.51472 0.25072 0.51271 0.24322 -4.7173 -0.4484 -0.0013 4.7386 -76.8172 -65.9998 -68.5121 0.9130 -0.0047 -0.0010 -6.3741 4.4432 1.9309 0.9130 -0.0047 -0.0010 -90.6526 17.2801 -0.0001 -2.0655 -17.4579 -0.0134 8.2184 0.2263 -0.0027 -0.0020 -2080.6468 -637.3921 -77.9671 40.2260 -0.0831 -29.6898 -0.0022 -0.0276 0.0046 -490.4753 -347.4960 -130.1865 -0.0049 -0.0133 -1.7586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,12,8,10,6,7,9,4,5,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:20OO1O1N2NC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s4;s5s6;s7;s1s4;s8s9;s6;s1;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.269324 0.000000 6.363345 2.277084 0.000000 2.358780 4.785976 4.252807 0.000000 5.596679 1.295982 1.294002 3.785599 0.000000 3.616902 3.696979 2.886564 1.370369 2.553391 0.000000 4.121395 2.375016 2.391056 2.411494 1.476490 1.428608 0.000000 3.643732 2.719121 3.647344 2.813174 2.466968 2.475122 1.423446 0.000000 1.376898 4.930848 5.006851 1.355322 4.220231 2.362558 2.744596 2.402730 0.000000 2.385320 4.113816 4.821947 2.451968 3.756017 2.836625 2.436247 1.394720 1.423670 0.000000 4.787324 4.408813 2.767608 2.432936 3.117109 1.509830 2.616479 3.900052 3.701371 4.342679 0.000000 1.481980 7.301766 6.981750 2.728944 6.441911 4.097512 4.992444 4.847118 2.444430 3.740126 4.885074 0.000000 4.555095 2.329098 3.922317 3.905116 2.632003 3.454024 2.170237 1.092621 3.416208 2.177685 4.781327 5.847815 0.000000 2.611954 4.788129 5.797133 3.424746 4.651675 3.926885 3.445885 2.186444 2.188575 1.091666 5.430803 4.089381 2.558703 0.000000 5.491220 4.367756 2.533443 3.185311 3.115077 2.171875 2.954229 4.287114 4.375224 4.882854 1.103675 5.621377 5.055825 5.959821 0.000000 4.629903 5.461430 3.862056 2.445590 4.180612 2.128718 3.477854 4.599530 3.800890 4.747598 1.100593 4.394717 5.578592 5.795151 1.806454 0.000000 5.491634 4.366587 2.533185 3.185643 3.114374 2.171904 2.953923 4.286912 4.375497 4.882905 1.103680 5.621956 5.055483 5.959887 1.757253 1.806464 0.000000 2.133200 7.333987 6.820084 2.704150 6.395925 3.984592 5.005091 5.043403 2.751298 4.085901 4.584889 1.102374 6.074244 4.562198 5.459460 4.007061 5.162938 0.000000 2.048778 8.232072 8.042876 3.796797 7.443211 5.167002 5.976465 5.669739 3.304674 4.433921 5.983814 1.099073 6.602832 4.545471 6.708897 5.468466 6.709499 1.818449 0.000000 2.133202 7.334266 6.819807 2.704130 6.395909 3.984551 5.005057 5.043396 2.751288 4.085897 4.584852 1.102373 6.074256 4.562204 5.162188 4.007243 5.459929 1.796106 1.818449 0.000000 2.0591918 0.5750593 0.4520822 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3663 LenP2D= 12960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.22D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.566535626483 -605.676852210708 -0.110316584225 -605.839033998759 -0.162181788051 -605.841098940196 -0.002064941437 -605.830613255730 0.010485684466 -605.866182911074 -0.035569655344 -605.868508355474 -0.002325444400 -605.868646250006 -0.000137894532 -605.868660291046 -0.000014041040 -605.868661381058 -0.000001090012 -605.868781383634 -0.000120002576 -605.868781419789 -0.000000036155 -605.868781447700 -0.000000027911 -605.868781483965 -0.000000036265 -605.868781524066 -0.000000040101 -605.868781525390 -0.000000001324 -605.868781525471 -0.000000000081 -605.868781525479 -0.000000000008 -605.868781525495 -0.000000000016 -605.868781525 19 6.039477460147e+02 -2.801623184375e+03 8.995126147732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85592918e+00 -1.76422086e-01 -5.00623525e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.010240537 0.007125379 -0.000000640 0.046172050 0.086882244 -0.000019321 0.045590300 -0.086228433 -0.000026296 -0.008530134 0.009595417 0.000005226 -0.067028378 0.004422762 0.000100909 0.000588456 0.004415620 -0.000011543 -0.020890769 0.000894842 -0.000047637 0.017831104 0.007407126 -0.000008244 0.018175552 -0.004638852 0.000002282 -0.009170771 -0.001453782 0.000002357 0.008133178 -0.021939066 0.000001071 -0.006505131 0.005591952 -0.000000648 -0.001609428 -0.003865693 0.000001144 -0.001640651 0.002076960 0.000000608 -0.000011492 0.000176142 -0.001445441 -0.005053679 0.005123271 -0.000000994 -0.000010314 0.000176447 0.001446592 -0.000516951 -0.004933258 -0.002586062 -0.004766727 -0.005896564 0.000000121 -0.000515678 -0.004932515 0.002586519 0.086882244 0.020863333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -605.884620874945 -605.884968005972 -0.000347131027 -605.884916499029 0.000051506943 -605.884972920678 -0.000056421648 -605.884982385883 -0.000009465205 -605.884984058362 -0.000001672479 -605.885142274333 -0.000158215971 -605.885142403439 -0.000000129106 -605.885142378097 0.000000025343 -605.885142409466 -0.000000031369 -605.885142422505 -0.000000013039 -605.885142425433 -0.000000002928 -605.885142425531 -0.000000000097 -605.885142425543 -0.000000000013 -605.885142425540 0.000000000003 -605.885142426 15 6.032356134887e+02 -2.780712579701e+03 8.895863568577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.824972 -18.797774 -18.796476 -14.211375 -14.026151 -10.025327 -9.991398 -9.980609 -9.962131 -9.952763 -9.942708 -9.902351 -1.106663 -1.009295 -0.950019 -0.896209 -0.783351 -0.751183 -0.685997 -0.678074 -0.616484 -0.586123 -0.559890 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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 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13235 0.85933 0.94970 0.89201 1.00879 1.14353 1.27484 0.19622 0.32128 0.46493 1.13276 0.85884 0.98961 0.93459 1.25674 0.98057 1.04976 0.39566 0.24350 0.37850 1.13275 0.85884 0.98985 0.93497 1.26805 0.97826 1.04260 0.39701 0.22478 0.37921 1.15967 0.83037 0.88008 0.74198 0.99215 1.08216 0.88101 0.03298 0.15318 0.31757 1.15966 0.83047 0.89255 0.65817 0.99982 0.94202 0.96553 0.17680 0.03423 0.31520 1.17450 0.81395 0.77586 0.34755 0.86034 0.94147 0.72425 0.07842 -0.03838 0.18741 1.17432 0.81399 0.75671 0.40647 0.77183 0.94308 0.87695 -0.04853 -0.11619 0.23380 1.17442 0.81405 0.76204 0.52839 0.94496 0.94136 0.71824 0.03456 0.09661 0.21195 1.17446 0.81407 0.78924 0.28062 0.80138 0.93089 0.78512 -0.01267 0.13453 0.19098 1.17433 0.81414 0.75172 0.53213 0.91993 0.92803 0.78739 0.00513 0.13185 0.23585 1.17419 0.81429 0.72870 0.70868 0.95541 0.84904 0.93403 0.20112 0.14342 0.22443 1.17438 0.81429 0.75348 0.67892 0.87653 0.76797 0.98177 0.16567 0.09172 0.20320 0.50493 0.19849 0.50844 0.22580 0.50261 0.24478 0.50811 0.25228 0.50261 0.24482 0.50968 0.24714 0.51294 0.25038 0.50968 0.24714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C H H H H H H H H -0.242974 -0.220537 -0.206319 -0.071163 0.025553 0.134648 0.187566 -0.226580 0.111392 -0.280507 -0.733299 -0.507921 0.296584 0.265751 0.252603 0.239613 0.252565 0.243173 0.236678 0.243174 0.00000 -1.96522230e+00 -2.41655867e-01 2.07302734e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9951 -0.6142 0.0005 5.0327 -78.5418 -65.4910 -68.9142 1.3738 0.0014 0.0043 -7.5595 5.4913 2.0681 1.3738 0.0014 0.0043 -99.3301 14.2259 0.0087 -4.2947 -21.6593 0.0084 6.9880 -0.9470 0.0051 0.0154 -2140.3090 -660.8528 -78.5298 40.1499 0.0331 -39.4886 0.0613 0.0220 0.0571 -500.0284 -357.8491 -133.7869 0.0705 0.0206 -5.1284 0 -605.8851424 4.104E-9 3.087E-4 -5.6202678,4.0826638,1.537604,1.0213969,0.0010742,0.0031737 C01 [X(C7H8N2O3)] -1.9652223 -0.2416559 0.0002073 @ 0.000075066 0.000063175 0.000000437 -0.000064151 -0.000026941 0.000008589 -0.000191492 0.000046774 0.000006350 -0.000485967 0.000140342 0.000000030 -0.000964059 -0.000101421 -0.000019342 -0.000151739 -0.000110557 0.000003744 0.001927550 -0.000136122 0.000002132 -0.000520370 0.000261841 0.000000620 0.000016362 -0.000328162 -0.000000259 0.000209892 0.000208636 -0.000000348 -0.000142190 0.000264986 -0.000006036 0.000088394 0.000029215 -0.000000067 0.000045315 -0.000099663 -0.000000249 -0.000074731 -0.000013833 -0.000000114 0.000090718 -0.000070131 0.000002850 0.000084767 0.000009778 0.000001109 0.000089259 -0.000070315 0.000000489 -0.000005259 -0.000003839 -0.000063853 -0.000021945 -0.000060017 0.000000031 -0.000005422 -0.000003746 0.000063885 160.0865 AuxInfo=1/0/N:11,12,8,10,6,7,9,4,5,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:20OO1O1N2NC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s4;s5s6;s7;s1s4;s8s9;s6;s1;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000230475 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,12,8,10,6,7,9,4,5,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:20OO1O1N2NC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s4;s5s6;s7;s1s4;s8s9;s6;s1;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10309.inp" -scrdir="/scratch/" chk=000230475-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 000230475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001917 0.000309 0.004856 0.001529 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.343071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.0054352747 136 320 136 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,12,8,10,6,7,9,4,5,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:20OO1O1N2NC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s4;s5s6;s7;s1s4;s8s9;s6;s1;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.269324 0.000000 6.363346 2.277085 0.000000 2.358780 4.785976 4.252807 0.000000 5.596679 1.295981 1.294002 3.785599 0.000000 3.616902 3.696979 2.886564 1.370368 2.553392 0.000000 4.121396 2.375016 2.391057 2.411494 1.476490 1.428608 0.000000 3.643732 2.719121 3.647344 2.813174 2.466968 2.475123 1.423446 0.000000 1.376898 4.930848 5.006852 1.355322 4.220231 2.362559 2.744597 2.402730 0.000000 2.385320 4.113816 4.821947 2.451967 3.756017 2.836625 2.436247 1.394721 1.423670 0.000000 4.787324 4.408813 2.767608 2.432936 3.117110 1.509830 2.616480 3.900053 3.701371 4.342680 0.000000 1.481979 7.301766 6.981750 2.728944 6.441911 4.097511 4.992444 4.847117 2.444430 3.740125 4.885074 0.000000 4.555095 2.329098 3.922317 3.905115 2.632003 3.454023 2.170236 1.092621 3.416208 2.177685 4.781327 5.847814 0.000000 2.611954 4.788129 5.797133 3.424745 4.651675 3.926885 3.445885 2.186443 2.188575 1.091665 5.430803 4.089380 2.558703 0.000000 5.491220 4.367757 2.533443 3.185312 3.115078 2.171875 2.954230 4.287114 4.375225 4.882854 1.103676 5.621377 5.055825 5.959821 0.000000 4.629903 5.461431 3.862056 2.445590 4.180613 2.128718 3.477854 4.599530 3.800890 4.747599 1.100593 4.394717 5.578591 5.795151 1.806454 0.000000 5.491634 4.366586 2.533185 3.185643 3.114374 2.171904 2.953923 4.286912 4.375497 4.882905 1.103680 5.621956 5.055483 5.959886 1.757253 1.806465 0.000000 2.133200 7.333987 6.820085 2.704150 6.395926 3.984593 5.005092 5.043403 2.751299 4.085901 4.584889 1.102374 6.074244 4.562198 5.459461 4.007061 5.162938 0.000000 2.048777 8.232072 8.042877 3.796797 7.443212 5.167002 5.976465 5.669739 3.304674 4.433921 5.983815 1.099074 6.602833 4.545471 6.708897 5.468466 6.709499 1.818449 0.000000 2.133202 7.334266 6.819808 2.704130 6.395909 3.984551 5.005058 5.043397 2.751288 4.085897 4.584852 1.102373 6.074256 4.562204 5.162188 4.007243 5.459929 1.796106 1.818450 0.000000 C7H8N2O3 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 0 160.0865 AuxInfo=1/0/N:11,12,8,10,6,7,9,4,5,2,3,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.1,11.1/rA:20OO1O1N2NC3C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s4;s5s6;s7;s1s4;s8s9;s6;s1;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.0591914 0.5750593 0.4520822 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3663 LenP2D= 12960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.22D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.561683617950 -605.673130025131 -0.111446407181 -605.833489820228 -0.160359795098 -605.237594910468 0.595894909760 -605.829745568488 -0.592150658020 -605.870703968005 -0.040958399517 -605.877703342685 -0.006999374681 -605.884773681268 -0.007070338582 -605.884942796099 -0.000169114832 -605.884953154199 -0.000010358100 -605.884954676267 -0.000001522068 -605.885134777260 -0.000180100993 -605.885134731766 0.000000045493 -605.885134734142 -0.000000002376 -605.885134800995 -0.000000066854 -605.885134995504 -0.000000194509 -605.885134999385 -0.000000003881 -605.885134999524 -0.000000000139 -605.885134999538 -0.000000000013 -605.885134999545 -0.000000000007 -605.885135000 20 6.032356667510e+02 -2.780712610460e+03 8.895863734350e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 6.08D+02 2.13D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 5.83D+02 8.33D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 1.27D+00 1.35D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 8.39D-04 3.72D-03. 46 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 9.13D-08 3.71D-05. 9 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 1.03D-11 7.29D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.89D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.891 0.325 112.817 0.001 -0.006 48.956 364.860 4.784 278.378 0.005 -0.062 74.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT632.600S Thu Jan 4 09:36:19 2018 -18.82497 -18.79778 -18.79647 -14.21137 -14.02615 -10.02532 -9.99140 -9.98061 -9.96213 -9.95276 -9.94271 -9.90235 -1.10666 -1.00930 -0.95002 -0.89621 -0.78335 -0.75118 -0.68600 -0.67807 -0.61648 -0.58612 -0.55989 -0.50198 -0.49032 -0.48350 -0.46946 -0.43670 -0.43631 -0.41613 -0.41049 -0.39703 -0.39129 -0.37410 -0.36375 -0.35152 -0.31620 -0.30966 -0.28246 -0.26561 -0.25853 -0.24353 -0.23597 -0.23293 -0.13598 -0.08292 -0.05198 0.02766 0.05584 0.06379 0.08526 0.09812 0.10902 0.12896 0.13323 0.14572 0.14929 0.16138 0.16896 0.17894 0.18131 0.18530 0.20682 0.21283 0.21841 0.24228 0.24331 0.25221 0.26450 0.27422 0.29302 0.31034 0.31875 0.32650 0.33148 0.33459 0.34242 0.36446 0.37206 0.39060 0.39744 0.40147 0.42695 0.42868 0.48855 0.51346 0.53778 0.54248 0.54400 0.55555 0.59321 0.59638 0.63357 0.66823 0.67520 0.68489 0.72402 0.73666 0.76538 0.77257 0.78859 0.81656 0.85002 0.85710 0.88332 0.90530 0.94992 0.96911 0.99253 1.03305 1.04189 1.07746 1.08330 1.09944 1.14876 1.18091 1.22140 1.29746 1.34674 1.38752 1.41519 1.56956 1.73486 1.74828 22.27233 22.45046 22.49866 22.53526 22.61093 22.64531 22.70060 31.34856 31.51565 41.45287 41.52288 41.55240 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 O O O N N C C C C C C C H H H H H H H H -0.242991 -0.220537 -0.206332 -0.071165 0.025558 0.134571 0.187582 -0.226550 0.111456 -0.280515 -0.733284 -0.507882 0.296569 0.265750 0.252599 0.239606 0.252562 0.243165 0.236672 0.243166 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.242991 -0.220537 -0.206332 -0.071165 0.025558 0.134571 0.187582 0.070019 0.111456 -0.014765 0.011483 0.215121 0.00000 -1.97152108e+00 1.83264478e-01 -1.21050048e-04 1.66891279e+02 3.24841287e-01 1.12816513e+02 1.25172660e-03 -6.34285967e-03 4.89559012e+01 -6.2963 -0.0010 -0.0006 -0.0005 10.1871 13.5987 31.9404 64.0083 130.0968 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 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