Gaussian 09 GINC-KIMIK2072 CBGUSER 000231278 EM64L-G09RevD.01 3-Jan-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 244.1613999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,12,7,8,10,9,6,19,13,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5;;s7s10;s8s10;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s10;s7;s8;s4;s11;s12;s5;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18403.inp" -scrdir="/scratch/" chk=000231278.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 000231278 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 15 15 16 16 17 17 18 13 19 31 19 6 13 22 9 13 25 7 8 11 20 12 21 14 15 11 12 19 23 24 16 26 17 27 18 28 18 29 30 1.2142 1.3821 0.9946 1.2119 1.4244 1.4301 1.0222 1.4364 1.4148 1.0209 1.4162 1.4073 1.3896 1.0871 1.391 1.0971 1.4111 1.4037 1.4072 1.4059 1.4692 1.0952 1.0956 1.3952 1.0863 1.3963 1.095 1.3988 1.0901 1.3982 1.0908 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 19 6 6 13 9 9 13 4 4 7 6 6 11 6 6 12 5 5 14 11 11 12 7 7 10 8 8 10 1 1 4 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 13 22 22 13 25 25 7 8 8 11 20 20 12 21 21 14 15 15 12 19 19 10 23 23 10 24 24 4 5 5 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 3 10 10 111.9833 124.9297 115.7037 119.3666 124.6709 115.4453 119.8838 116.5911 122.9839 120.425 119.4424 120.9908 119.5668 119.4959 120.5794 119.9247 116.5281 122.8441 120.6278 119.9001 118.3965 121.7035 120.3099 120.3607 119.3293 120.4267 120.179 119.3943 123.0663 124.2949 112.6389 119.1645 121.1445 119.691 119.1145 120.8756 120.0099 120.6003 119.5075 119.8921 120.7854 119.2855 119.9291 119.7075 120.1284 120.1642 118.7542 111.8079 129.4379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 31 31 13 13 22 22 6 6 22 22 13 13 25 25 9 9 25 25 4 4 8 8 4 4 7 7 6 6 20 20 6 6 21 21 5 5 15 15 5 5 14 14 12 12 19 19 11 11 19 19 11 11 12 12 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 29 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 6 6 6 6 13 13 13 13 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 10 7 8 7 8 1 5 1 5 14 15 14 15 1 4 1 4 11 20 11 20 12 21 12 21 10 23 10 23 10 24 10 24 16 26 16 26 17 27 17 27 7 23 7 23 8 24 8 24 2 3 2 3 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -0.0016 -179.9982 -179.9925 0.0088 0.0043 -179.9944 -0.0032 179.9918 -179.9999 -0.0048 179.979 -0.0231 -0.0135 179.9844 0.0005 -179.9945 179.9927 -0.0023 179.9998 -0.0013 -0.0015 179.9974 -180.0 0.0012 0.0014 -179.9974 0.0005 179.9993 -179.9985 0.0004 -0.0003 -179.9994 179.9985 -0.0005 179.9975 -0.0033 -0.0004 179.9987 -179.9976 0.0037 0.0002 -179.9984 0.0006 -179.9983 -179.9992 0.0019 -0.0007 179.9984 179.9991 -0.0019 179.9926 -0.0036 -0.0072 179.9967 0.0003 179.9997 -179.9989 0.0005 0.0002 -179.9995 179.9988 -0.0009 0.0001 179.9996 -179.9993 0.0002 -0.0003 -179.9999 179.9994 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7780 LenP2D= 25331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.44D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01173 0.01210 0.01294 0.01331 0.01357 0.01369 0.01396 0.01407 0.01496 0.01731 0.01760 0.01791 0.01928 0.01952 0.02000 0.02034 0.02047 0.02050 0.02086 0.02089 0.02107 0.02109 0.02110 0.02119 0.02126 0.02131 0.02134 0.02138 0.14787 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16024 0.16092 0.21790 0.22000 0.22000 0.22004 0.22658 0.22966 0.23465 0.24039 0.24471 0.24981 0.25000 0.25000 0.25000 0.25350 0.33688 0.34078 0.34153 0.34212 0.34375 0.34720 0.34820 0.35106 0.35121 0.35219 0.36550 0.38924 0.40447 0.40760 0.41108 0.41578 0.41714 0.42631 0.43897 0.43985 0.44180 0.44201 0.44653 0.45406 0.45727 0.45944 0.46608 0.47818 0.48291 0.48756 0.52496 0.81013 0.98041 RFO step: Lambda=-1.15314441D-05 EMin= 1.17338664D-02 1 2 0.00143311 0.00000097 0.00000072 0.00000007 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 R29 R30 R31 R32 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.38472 2.66247 1.87915 2.37637 2.67455 2.67364 1.93203 2.69398 2.65240 1.93170 2.69588 2.69004 2.64836 2.07534 2.65803 2.06058 2.68763 2.68396 2.68441 2.68147 2.79960 2.06875 2.06654 2.66269 2.07660 2.66889 2.06122 2.67385 2.07051 2.67127 2.07099 2.06948 1.89241 2.23087 1.99805 2.05427 2.22998 1.99509 2.05812 2.04065 2.15766 2.08487 2.10384 2.09167 2.08768 2.08485 2.08523 2.11311 2.03934 2.15582 2.08802 2.07874 2.06384 2.14061 2.09862 2.11071 2.07385 2.11545 2.09051 2.07723 2.16069 2.17200 1.95050 2.10147 2.09338 2.08833 2.08054 2.08753 2.11512 2.09880 2.08525 2.09913 2.11857 2.07252 2.09209 2.07896 2.10074 2.10348 2.11702 1.96672 2.19945 0.00007 3.14151 -3.14157 0.00002 0.00004 -3.14155 -0.00007 -3.14155 3.14150 0.00002 3.14151 -0.00010 -0.00005 3.14153 0.00006 3.14154 -3.14157 -0.00008 -3.14158 0.00001 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14158 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14157 -0.00003 -0.00001 3.14158 -3.14157 0.00004 0.00000 -3.14156 0.00000 3.14159 -3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 -3.14153 -0.00009 0.00006 3.14150 0.00001 -3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14157 -0.00002 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00126 -0.00101 -0.00001 -0.00043 0.00023 -0.00061 0.00015 0.00016 -0.00054 0.00014 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-0.00208 0.00025 -0.00016 -0.00009 0.00044 -0.00011 -0.00033 -0.00029 -0.00013 0.00042 -0.00015 -0.00030 0.00045 -0.00032 -0.00149 0.00181 -0.00038 0.00021 0.00017 0.00052 0.00072 -0.00124 -0.00033 0.00097 -0.00064 -0.00014 0.00046 -0.00032 -0.00029 -0.00065 0.00094 -0.00016 0.00003 0.00014 -0.00028 -0.00149 0.00177 -0.00005 0.00024 -0.00020 0.00006 0.00030 -0.00037 0.00026 -0.00005 -0.00021 -0.00208 0.00078 0.00130 -0.00034 0.00038 0.00000 0.00000 -0.00004 -0.00004 0.00021 -0.00024 0.00025 -0.00020 0.00003 0.00004 0.00005 0.00006 -0.00022 0.00024 -0.00024 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00037 0.00040 -0.00037 0.00040 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 2.38689 2.66017 1.87925 2.37632 2.67496 2.67147 1.93248 2.69418 2.65060 1.93212 2.69528 2.68998 2.64792 2.07480 2.65721 2.06073 2.68703 2.68410 2.68387 2.68103 2.79617 2.06863 2.06661 2.66222 2.07598 2.66785 2.06134 2.67291 2.07016 2.67076 2.07073 2.06912 1.89032 2.23111 1.99789 2.05418 2.23042 1.99499 2.05778 2.04037 2.15752 2.08529 2.10368 2.09137 2.08814 2.08453 2.08374 2.11492 2.03896 2.15603 2.08819 2.07926 2.06456 2.13937 2.09830 2.11168 2.07321 2.11531 2.09097 2.07691 2.16040 2.17135 1.95144 2.10131 2.09341 2.08847 2.08026 2.08603 2.11689 2.09875 2.08550 2.09894 2.11863 2.07283 2.09172 2.07922 2.10069 2.10328 2.11494 1.96750 2.20074 -0.00028 -3.14129 -3.14157 0.00003 0.00000 -3.14159 0.00014 3.14139 -3.14143 -0.00018 3.14154 -0.00006 0.00000 3.14159 -0.00016 -3.14141 3.14138 0.00013 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 3.14159 -3.14159 -0.00001 -0.00001 -3.14159 3.14158 0.00000 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 -0.00002 3.14159 3.14157 -0.00001 0.00002 -3.14159 -3.14157 0.00001 3.14129 0.00030 -0.00031 -3.14129 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001255 0.000200 0.006816 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.655239e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 15 15 16 16 17 17 18 13 19 31 19 6 13 22 9 13 25 7 8 11 20 12 21 14 15 11 12 19 23 24 16 26 17 27 18 28 18 29 30 1.2619 1.4089 0.9944 1.2575 1.4153 1.4148 1.0224 1.4256 1.4036 1.0222 1.4266 1.4235 1.4015 1.0982 1.4066 1.0904 1.4222 1.4203 1.4205 1.419 1.4815 1.0947 1.0936 1.409 1.0989 1.4123 1.0907 1.4149 1.0957 1.4136 1.0959 1.0951 -DE/DX = 0.0013|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 19 6 6 13 9 9 13 4 4 7 6 6 11 6 6 12 5 5 14 11 11 12 7 7 10 8 8 10 1 1 4 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 13 22 22 13 25 25 7 8 8 11 20 20 12 21 21 14 15 15 12 19 19 10 23 23 10 24 24 4 5 5 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 3 10 10 108.427 127.8192 114.4799 117.7009 127.7682 114.3105 117.9213 116.9209 123.6247 119.4545 120.5409 119.8436 119.6155 119.453 119.4747 121.0723 116.8458 123.5192 119.6349 119.103 118.2491 122.6479 120.2423 120.9348 118.8229 121.2063 119.7774 119.0163 123.7984 124.4463 111.7553 120.4056 119.9419 119.6525 119.2063 119.6064 121.1873 120.2525 119.4762 120.2714 121.3852 118.7468 119.868 119.1156 120.3637 120.5207 121.2963 112.6846 126.0191 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 31 31 13 13 22 22 6 6 22 22 13 13 25 25 9 9 25 25 4 4 8 8 4 4 7 7 6 6 20 20 6 6 21 21 5 5 15 15 5 5 14 14 12 12 19 19 11 11 19 19 11 11 12 12 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 19 19 6 6 6 6 13 13 13 13 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 10 7 8 7 8 1 5 1 5 14 15 14 15 1 4 1 4 11 20 11 20 12 21 12 21 10 23 10 23 10 24 10 24 16 26 16 26 17 27 17 27 7 23 7 23 8 24 8 24 2 3 2 3 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 0.0038 -180.0047 -179.9987 0.0013 0.0024 -179.9975 -0.0039 180.0022 -180.0051 0.001 179.9953 -0.0056 -0.0027 179.9964 0.0033 -180.0028 180.0013 -0.0048 -179.9995 0.0007 0.0004 -179.9994 179.9998 -0.0006 -0.0001 -180.0006 -0.0005 180.0 -180.0007 -0.0002 -0.0001 -180.0003 180.0004 0.0002 179.9985 -0.0016 -0.0007 179.9993 -179.9989 0.0025 0.0002 -179.9984 0.0003 179.9998 180.0001 -0.0004 0.0 -179.9998 -179.9998 0.0004 180.0037 -0.0052 0.0035 -180.0054 0.0005 -179.9997 -179.9994 0.0004 0.0004 180.0001 179.9989 -0.0013 0.0 -180.0001 -179.9997 0.0001 -0.0005 179.9997 179.9998 -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|-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 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,14,15,11,12,7,8,10,9,6,19,13,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5;;s7s10;s8s10;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s10;s7;s8;s4;s11;s12;s5;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.795879 0.000000 7.623257 2.233981 0.000000 2.326802 6.370493 6.496039 0.000000 2.326317 8.499874 8.835573 2.367344 0.000000 2.911957 4.966872 5.107091 1.424379 3.728783 0.000000 4.309631 4.787385 4.311164 2.416661 4.765773 1.416173 0.000000 2.788233 4.113829 4.847555 2.488364 4.402586 1.407314 2.450435 0.000000 2.921515 9.591178 10.116203 3.741376 1.436429 5.028744 6.157196 5.482825 0.000000 5.196569 2.361696 2.426829 4.218799 6.498984 2.795919 2.425852 2.427375 7.732495 0.000000 5.264956 3.659023 2.923914 3.695854 6.063161 2.423018 1.389560 2.811890 7.416876 1.407197 0.000000 4.122063 2.722886 3.662477 3.742952 5.784485 2.417235 2.809366 1.390986 6.871690 1.405899 2.434985 0.000000 1.214180 7.120337 7.593869 1.430053 1.414808 2.531104 3.771666 3.009343 2.525307 5.207355 4.947664 4.398409 0.000000 4.312961 10.879047 11.255612 4.770983 2.421775 6.149756 7.132389 6.766225 1.411062 8.919066 8.460028 8.156525 3.759169 0.000000 2.799491 9.575449 10.400487 4.412358 2.494132 5.481930 6.771884 5.584109 1.403671 7.975145 7.903091 6.919901 3.002589 2.445307 0.000000 5.272058 12.005408 12.516172 6.073301 3.706005 7.414105 8.465096 7.900903 2.420031 10.144745 9.768985 9.288420 4.938992 1.395221 2.806112 0.000000 4.140400 10.851922 11.762194 5.798863 3.752440 6.876577 8.167275 6.927126 2.414000 9.335376 9.296558 8.236362 4.396580 2.801957 1.396348 2.418674 0.000000 5.210015 12.000208 12.753479 6.511285 4.229987 7.733204 8.926394 7.977378 2.795050 10.337023 10.148169 9.330654 5.202242 2.426972 2.429655 1.398792 1.398184 0.000000 6.570606 1.382141 1.211931 5.686854 7.964742 4.264772 3.753737 3.782583 9.181796 1.469199 2.470867 2.511191 6.659011 10.383417 9.366248 11.597991 10.707592 11.751201 0.000000 4.844999 5.755291 4.977463 2.635776 4.780486 2.184699 1.087149 3.439733 6.215071 3.408356 2.145601 3.896500 4.065717 7.010102 7.028495 8.387476 8.402972 9.009990 4.615766 0.000000 2.070409 4.751813 5.797531 2.752277 4.111424 2.180603 3.447671 1.097084 4.962934 3.420958 3.908972 2.158932 2.708478 6.326718 4.824938 7.338611 6.106509 7.252173 4.667843 4.352851 0.000000 3.220186 6.998191 6.822029 1.022179 2.510449 2.082466 2.525347 3.369514 3.945996 4.721346 3.911483 4.499616 2.126874 4.717561 4.879242 6.091125 6.215819 6.735269 6.156829 2.297208 3.756753 0.000000 6.311346 4.019361 2.627978 4.576003 6.925460 3.422047 2.160720 3.906961 8.317262 2.165511 1.095189 3.423110 5.904741 9.280064 8.891468 10.621316 10.287707 11.081584 2.663840 2.479556 5.004028 4.608620 0.000000 4.559435 2.359062 3.943380 4.642818 6.487777 3.414513 3.904846 2.160393 7.438993 2.165369 3.424133 1.095576 5.074305 8.783617 7.292624 9.825439 8.534297 9.722279 2.731747 4.991948 2.489031 5.478208 4.320898 0.000000 3.219442 8.871373 8.956509 2.511809 1.020858 3.935441 4.714129 4.872055 2.089389 6.725832 6.082291 6.205363 2.117327 2.528329 3.371194 3.919979 4.503323 4.728014 8.191651 4.496410 4.782095 2.222858 6.827593 7.020464 0.000000 4.846278 11.093449 11.254417 4.784133 2.638516 6.206472 7.008874 7.022252 2.180995 9.002306 8.380826 8.392800 4.053302 1.086310 3.434340 2.151318 3.888219 3.407401 10.470806 6.723125 6.742215 4.498425 9.105844 9.124356 2.299405 0.000000 2.086320 8.694366 9.677506 4.125103 2.757628 4.967961 6.337836 4.829956 2.178763 7.254944 7.347001 6.103432 2.708129 3.441885 1.095046 3.901133 2.162969 3.419612 8.593738 6.753776 3.958177 4.793262 8.384069 6.371775 3.759477 4.347528 0.000000 6.308990 12.991331 13.407945 6.922261 4.573044 8.301693 9.271274 8.878410 3.408715 11.066283 10.607620 10.269179 5.884546 2.152472 3.896194 1.090084 3.406810 2.159799 12.528630 9.097683 8.366166 6.821805 11.410923 10.846518 4.602603 2.470207 4.991208 0.000000 4.563926 11.036448 12.130866 6.489395 4.640078 7.431819 8.782301 7.287165 3.401396 9.714539 9.822014 8.521150 5.060389 3.892741 2.151673 3.407811 1.090784 2.160225 11.026415 9.122894 6.362565 7.019174 10.852538 8.684303 5.471480 4.978996 2.477607 4.308443 0.000000 6.212773 12.978601 13.795879 7.593845 5.317396 8.800445 10.007555 8.995208 3.882586 11.374324 11.219059 10.332967 6.271401 3.410964 3.413365 2.160208 2.160040 1.087537 12.775928 10.097509 8.226975 7.821756 12.160726 10.675760 5.794818 4.302124 4.313979 2.487938 2.488876 0.000000 7.784366 0.994586 2.341656 7.342225 9.490844 5.930485 5.653444 5.108151 10.585683 3.243217 4.434864 3.717167 8.113841 11.872786 10.558529 12.999609 11.825419 12.985077 1.982091 6.570790 5.733599 7.939283 4.612723 3.302919 9.848169 12.079090 9.665171 13.985885 11.986411 13.957649 0.000000 1.6943689 0.1163524 0.1088759 -10.05301 -10.02592 -9.97124 -9.96147 -9.91979 -9.91912 -9.91842 -9.91334 -9.91312 -9.91040 -9.90579 -9.90485 -9.90227 -9.89962 -1.02400 -1.00865 -0.93489 -0.89003 -0.86744 -0.79387 -0.78009 -0.71142 -0.69414 -0.68696 -0.68039 -0.62202 -0.58476 -0.58120 -0.56829 -0.54660 -0.52995 -0.51399 -0.50126 -0.48699 -0.46899 -0.44017 -0.42117 -0.41883 -0.40868 -0.40417 -0.40248 -0.39582 -0.39424 -0.39186 -0.38337 -0.37183 -0.35878 -0.35420 -0.33949 -0.33118 -0.32394 -0.31395 -0.30781 -0.29100 -0.28100 -0.26823 -0.24082 -0.23628 -0.23370 -0.22628 -0.21663 -0.19699 -0.07919 -0.04516 -0.04141 -0.03877 -0.00005 0.01326 0.02798 0.04739 0.06467 0.08193 0.09218 0.10577 0.11534 0.12034 0.12982 0.13799 0.14419 0.14707 0.15569 0.15921 0.17200 0.18041 0.18335 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4.598136 6.895855 3.454041 2.177125 3.933525 8.304183 2.171585 1.094735 3.434651 5.935876 9.193566 9.005087 10.576528 10.413841 11.139433 2.671985 2.506978 5.023922 4.604715 0.000000 4.697960 2.427735 4.020591 4.663147 6.555849 3.436703 3.910201 2.168440 7.595916 2.171346 3.435157 1.093564 5.158983 8.915528 7.584788 10.043282 8.891122 10.041799 2.764013 5.008416 2.512497 5.483340 4.330830 0.000000 3.243169 8.899400 8.862122 2.441464 1.022214 3.851230 4.597836 4.853626 2.068113 6.678361 5.986186 6.182898 2.087743 2.511452 3.375911 3.918106 4.511294 4.742185 8.152315 4.333894 4.796971 2.108454 6.713117 7.017798 0.000000 4.899958 11.138064 11.122586 4.694386 2.633977 6.108966 6.841419 7.027184 2.188707 8.942619 8.237255 8.392056 4.035391 1.098887 3.453511 2.173707 3.911573 3.441731 10.418127 6.473235 6.812300 4.334414 8.919183 9.167046 2.267023 0.000000 2.196448 9.093457 9.974787 4.190797 2.756881 5.114619 6.472616 5.082351 2.176619 7.532337 7.548654 6.402891 2.781301 3.443933 1.090750 3.928460 2.186277 3.455594 8.910552 6.822946 4.251642 4.808086 8.568599 6.714694 3.756220 4.352616 0.000000 6.422739 13.185848 13.402945 6.890006 4.594691 8.288203 9.182007 8.993264 3.445667 11.123589 10.557671 10.396473 5.922384 2.169144 3.933364 1.095668 3.436156 2.183016 12.604699 8.907837 8.556923 6.704087 11.308682 11.037203 4.595634 2.491831 5.024072 0.000000 4.700798 11.520760 12.476218 6.561142 4.664830 7.591086 8.916899 7.578707 3.431063 10.033445 10.037212 8.877249 5.152604 3.908594 2.164360 3.433912 1.095919 2.177664 11.399592 9.170457 6.706894 7.022609 11.041901 9.112364 5.483935 5.007479 2.504371 4.346260 0.000000 6.365409 13.369631 14.008506 7.635623 5.360370 8.900995 10.055571 9.234491 3.936834 11.601013 11.332332 10.616242 6.360615 3.442132 3.454973 2.183549 2.183993 1.095120 13.044083 10.045314 8.533650 7.781478 12.232653 11.033584 5.815983 4.346523 4.360258 2.520834 2.515515 0.000000 7.998710 0.994404 2.380098 7.410825 9.589689 6.004351 5.681913 5.188559 10.772285 3.256168 4.443572 3.782135 8.249347 12.009284 10.908446 13.228316 12.245285 13.345943 1.964591 6.602223 5.836864 7.974842 4.594165 3.393234 9.852184 12.099343 10.082027 14.169474 12.501273 14.363407 0.000000 1.7368731 0.1126962 0.1058295 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7739 LenP2D= 25150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.391916522806 -874.255793572356 0.136122950449 -874.666688974888 -0.410895402532 -874.726852599809 -0.060163624921 -874.788071481243 -0.061218881434 -874.795043475805 -0.006971994562 -874.795877415607 -0.000833939801 -874.795979676966 -0.000102261359 -874.795992371651 -0.000012694685 -874.796070039146 -0.000077667495 -874.796069771016 0.000000268129 -874.796070319792 -0.000000548776 -874.796070363682 -0.000000043890 -874.796070384270 -0.000000020588 -874.796070386308 -0.000000002038 -874.796070386349 -0.000000000041 -874.796070386374 -0.000000000025 -874.796070386 17 8.713571403797e+02 -4.539302812171e+03 1.544488973772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33306803e+00 -1.17433058e+00 -2.83789078e-04 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003442228 0.065642134 0.000008879 0.004151769 0.031354802 0.000004609 -0.047966774 -0.054279099 -0.000008267 0.003688903 0.007579456 -0.000000238 -0.001999484 0.008654818 0.000000062 0.017919598 -0.012636185 -0.000005633 0.001069394 0.001016045 -0.000000196 0.009218706 0.015660639 -0.000000575 -0.017803816 -0.014973627 -0.000004906 -0.006886678 -0.000847055 -0.000000642 -0.008012448 -0.008436475 -0.000002564 -0.004751864 0.008179957 0.000000666 0.002506548 -0.074268262 -0.000004365 -0.001149187 0.001206336 -0.000000797 -0.009575618 0.013773310 -0.000004534 0.008626834 -0.007758355 0.000002688 0.003066665 0.007379169 0.000000437 0.010684028 0.005370048 0.000001743 0.031729138 0.033965929 0.000009581 0.003205196 -0.005937186 0.000000023 -0.003175164 -0.005600857 0.000001240 0.000720587 0.000696011 0.000000426 -0.000856170 0.000938217 0.000000934 0.000127683 -0.002156081 0.000000496 -0.001293395 -0.000179396 0.000000585 -0.002366343 -0.007174076 0.000000233 0.002471693 -0.004275604 0.000001096 0.003004963 -0.002485105 0.000000821 0.000174733 0.003176656 -0.000000714 0.005043879 0.001659287 0.000000755 0.001868851 -0.005245452 -0.000001840 0.074268262 0.014996610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.807300820907 -874.808230889816 -0.000930068909 -874.808048357546 0.000182532270 -874.808249243115 -0.000200885569 -874.808261192637 -0.000011949522 -874.808245841756 0.000015350881 -874.808245036671 0.000000805085 -874.808246149182 -0.000001112511 -874.808246136589 0.000000012593 -874.808246169529 -0.000000032939 -874.808246172272 -0.000000002743 -874.808246172393 -0.000000000122 -874.808246172418 -0.000000000025 -874.808246172423 -0.000000000005 -874.808246172 14 8.705937096075e+02 -4.511106932099e+03 1.530748482603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V V -18.804759 -18.758944 -18.754313 -14.063933 -14.060373 -10.055234 -10.032438 -9.976896 -9.966440 -9.926844 -9.925070 -9.923305 -9.919617 -9.918880 -9.916310 -9.911725 -9.911689 -9.908824 -9.905801 -1.008358 -0.986249 -0.927810 -0.894209 -0.873812 -0.791100 -0.776269 -0.713737 -0.692605 -0.684753 -0.680803 -0.625732 -0.587331 -0.582541 -0.569110 -0.547430 -0.531018 -0.515517 -0.503831 -0.485628 -0.469783 -0.443693 -0.419806 -0.418745 -0.410186 -0.403302 -0.395545 -0.394730 -0.393543 -0.390493 -0.383505 -0.371927 -0.359743 -0.358036 -0.335252 -0.334466 -0.326728 -0.314125 -0.310317 -0.293329 -0.278049 -0.269146 -0.241215 -0.233468 -0.233398 -0.228663 -0.217997 -0.199326 -0.088082 -0.050102 -0.047515 -0.044730 -0.008712 0.004268 0.019136 0.043268 0.063786 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1.361916 1.398891 1.456014 1.477717 1.508964 1.582299 1.720808 1.727115 22.245952 22.302545 22.390816 22.473949 22.538348 22.550470 22.562633 22.567644 22.625352 22.640070 22.667585 22.715835 22.762196 22.769052 31.453129 31.508098 41.464531 41.539400 41.548602 29.116342 29.117309 29.117178 22.044884 22.044929 15.959710 15.957009 15.957291 15.957416 15.953935 15.954438 15.954653 15.954363 15.954912 15.956225 15.954048 15.955855 15.956217 15.954586 2.503643 2.341006 2.845651 2.219327 1.927990 1.551997 1.563356 1.697192 1.615143 1.623791 1.714908 1.749058 1.751859 1.420628 1.531582 1.691840 1.650496 1.584115 1.341188 1.268232 1.645708 1.399936 1.298026 1.769425 1.678450 1.462213 1.553750 1.622839 1.472046 1.419697 1.331892 1.944025 1.162075 1.793019 1.170829 2.076223 1.431297 1.503115 1.416440 1.375003 1.702083 2.319304 1.169737 2.425559 1.135444 2.452030 1.610935 1.541454 1.876250 1.398783 1.753434 1.399081 2.016634 1.282521 2.116846 1.578090 1.372181 1.677220 1.232459 1.742608 1.872865 2.157922 1.217593 1.451168 1.653490 1.513303 1.832025 1.407400 1.756671 1.543205 1.462739 2.002151 1.370853 1.744899 1.071029 1.373164 1.511654 1.179441 1.327853 1.250516 1.370763 1.965849 1.813607 1.293242 1.464841 1.600153 1.824647 1.330571 1.756735 1.355261 1.325922 1.615491 1.461966 1.955667 1.383995 1.923677 1.974230 1.969250 1.569678 1.700867 2.230763 1.516896 1.996547 1.511203 1.982533 1.921818 2.089381 1.903990 1.461488 2.444315 2.356382 1.513634 2.063870 1.512491 2.019467 2.221991 1.528725 3.223686 2.567547 2.220332 2.059829 2.476972 2.179611 2.662459 2.112291 2.684976 3.440963 2.607313 1.931020 1.988328 2.003503 2.672674 2.748640 2.401621 2.792672 2.550300 2.344368 2.654188 2.886311 2.909746 2.624606 2.790550 2.953161 2.656235 2.774498 2.838270 2.867043 2.586615 2.776798 2.916100 2.964680 2.869601 2.874505 2.770429 3.037184 2.907970 2.997326 2.813422 2.857056 2.831154 2.775312 2.627704 2.812784 2.690165 2.662362 2.804796 2.750566 2.856824 3.618029 2.904066 3.094684 3.896673 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13250 0.85921 0.97110 0.86086 1.30785 1.01663 1.06563 0.44082 0.21582 0.40472 1.13236 0.85938 0.95242 0.89365 1.08074 1.09140 1.27199 0.30424 0.33414 0.52302 1.13253 0.85917 0.97494 0.85704 1.17266 1.17396 1.02765 0.32023 0.35690 0.38438 1.15910 0.83117 0.81860 0.75276 0.96382 0.97358 1.19041 0.15846 0.15992 0.49541 1.15910 0.83118 0.81821 0.75150 0.96294 0.97337 1.19261 0.15297 0.16492 0.49625 1.17443 0.81409 0.77033 0.30600 0.81507 0.95623 0.78701 -0.09318 -0.21037 0.19324 1.17432 0.81410 0.74524 0.55531 0.91868 0.91318 0.80191 0.10797 0.14351 0.26965 1.17433 0.81407 0.75018 0.55564 0.94397 0.91764 0.76994 0.04750 0.10771 0.23737 1.17441 0.81412 0.76754 0.30021 0.81233 0.94504 0.80816 -0.10039 -0.19872 0.19997 1.17431 0.81401 0.75251 0.43753 0.88255 0.92457 0.81835 -0.09113 -0.22011 0.24329 1.17441 0.81401 0.75561 0.55803 0.93608 0.93601 0.73146 0.10006 0.11758 0.21463 1.17441 0.81396 0.75403 0.58782 0.92249 0.95464 0.72429 0.01192 0.15989 0.22288 1.17446 0.81438 0.79061 0.12855 0.84443 0.86056 0.79219 0.13580 0.03274 0.14887 1.17434 0.81413 0.74677 0.54636 0.91445 0.91422 0.79958 0.09902 0.16620 0.27111 1.17435 0.81410 0.75215 0.54910 0.94949 0.90984 0.76716 0.06502 0.11270 0.23718 1.17442 0.81416 0.75714 0.51340 0.92141 0.92785 0.75292 0.05316 0.04082 0.24155 1.17443 0.81412 0.75625 0.53496 0.91378 0.94151 0.74508 -0.04068 0.12749 0.24669 1.17440 0.81419 0.75381 0.52858 0.93591 0.90643 0.76576 0.13715 -0.01042 0.25013 1.17464 0.81386 0.80618 0.23827 0.92936 0.78353 0.72609 0.14220 0.10084 0.18148 0.51502 0.26526 0.50506 0.18503 0.49956 0.20778 0.51029 0.21867 0.51124 0.21536 0.49982 0.20979 0.51578 0.27042 0.50627 0.18812 0.51583 0.25689 0.51547 0.25677 0.51538 0.25411 0.47308 0.14426 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 29 30 31 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.275143 -0.443358 -0.259452 -0.503233 -0.503035 0.487163 -0.443885 -0.318351 0.477333 0.264112 -0.337874 -0.326327 0.277405 -0.446191 -0.331093 -0.196828 -0.213618 -0.255933 0.103552 0.219725 0.309913 0.292665 0.271038 0.273400 0.290394 0.213795 0.305612 0.227282 0.227760 0.230511 0.382660 0.00000 1.33891082e+00 -1.22145926e+00 -8.66649599e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4032 -3.1046 -0.0002 4.6066 -113.0442 -95.6089 -116.5955 -15.0996 -0.0013 0.0004 -4.6280 12.8073 -8.1793 -15.0996 -0.0013 0.0004 142.9063 -20.9643 -0.0235 12.6174 90.7970 -0.0030 -20.5371 0.9883 -0.0093 0.0011 -10900.5326 -771.0981 -121.6455 -750.7421 -0.0439 5.3312 -0.0154 0.0203 -0.0231 -1826.4747 -2074.9727 -181.7520 -0.0115 0.0095 -2.7848 0 -874.8082462 3.779E-9 3.39E-4 -3.4408301,9.5219316,-6.0811016,-11.2261939,-0.0009707,0.0002829 C01 [X(C14H12N2O3)] 1.3389108 -1.2214593 -0.0000867 @ -0.000042646 0.001253553 0.000005648 0.000143176 -0.000879244 0.000004960 0.000102739 0.000524341 0.000007021 0.000653262 0.000485088 0.000002963 -0.000541517 0.000402104 0.000004137 -0.000443758 0.000049952 0.000000635 0.000088659 -0.000031765 -0.000000629 -0.000443450 0.000129568 0.000000258 0.000318680 0.000022996 -0.000000336 -0.000739311 -0.000083741 0.000004713 0.000140216 0.000108283 0.000001209 0.000141376 -0.000143416 0.000000973 0.000003854 -0.002030742 -0.000014148 -0.000110075 -0.000103945 -0.000000490 0.000549769 0.000277762 0.000001662 -0.000015616 0.000234505 0.000000299 -0.000229929 -0.000231287 -0.000000392 -0.000148352 -0.000235319 -0.000000087 0.000767408 0.000393349 -0.000018222 -0.000027916 0.000201030 -0.000000261 0.000169239 -0.000085901 -0.000000514 0.000006875 -0.000151804 0.000000798 -0.000052793 0.000093349 -0.000000088 -0.000055013 -0.000002719 -0.000000097 -0.000010361 -0.000141446 0.000000640 0.000047448 0.000207379 -0.000000259 -0.000140430 -0.000111487 -0.000000921 -0.000055410 0.000092597 0.000000066 0.000037318 -0.000105266 0.000000118 -0.000111512 -0.000038354 0.000000017 -0.000001928 -0.000099418 0.000000327 244.1613999999999 AuxInfo=1/0/N:18,16,17,14,15,11,12,7,8,10,9,6,19,13,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5;;s7s10;s8s10;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s10;s7;s8;s4;s11;s12;s5;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000231278 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,12,7,8,10,9,6,19,13,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5;;s7s10;s8s10;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s10;s7;s8;s4;s11;s12;s5;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18828.inp" -scrdir="/scratch/" chk=000231278-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 000231278 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.002036 0.000340 0.005291 0.001519 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.170971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.9565450981 214 504 214 67 67 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 31 31 31 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 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,14,15,11,12,7,8,10,9,6,19,13,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5;;s7s10;s8s10;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s10;s7;s8;s4;s11;s12;s5;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.004673 0.000000 7.781607 2.325323 0.000000 2.362330 6.458776 6.516682 0.000000 2.359301 8.611991 8.841356 2.333215 0.000000 2.985447 5.061700 5.144043 1.415312 3.704128 0.000000 4.390086 4.853036 4.303237 2.422109 4.722539 1.426600 0.000000 2.902124 4.198822 4.902255 2.502156 4.443368 1.423510 2.461456 0.000000 2.991759 9.782871 10.175839 3.715464 1.425593 5.033788 6.127631 5.584073 0.000000 5.340227 2.406202 2.442793 4.255238 6.531438 2.841842 2.446901 2.461738 7.817318 0.000000 5.380628 3.712655 2.902786 3.717748 6.048653 2.455842 1.401450 2.838923 7.429664 1.420528 0.000000 4.258169 2.792326 3.716380 3.765529 5.833479 2.444153 2.816692 1.406570 6.990635 1.418975 2.447892 0.000000 1.261939 7.264043 7.659009 1.414831 1.403590 2.541755 3.779948 3.071861 2.540357 5.281065 4.986743 4.474092 0.000000 4.390811 11.028242 11.242082 4.726010 2.426169 6.120211 7.047070 6.843090 1.422235 8.954533 8.410961 8.242498 3.771941 0.000000 2.911120 9.914712 10.618210 4.453816 2.507139 5.584357 6.849705 5.793185 1.420288 8.191309 8.039776 7.166191 3.070462 2.457157 0.000000 5.388958 12.239404 12.570665 6.060317 3.729589 7.430277 8.418921 8.040590 2.456954 10.244165 9.768106 9.447091 4.986292 1.409033 2.837730 0.000000 4.274197 11.253877 12.020205 5.848812 3.775358 6.996627 8.254218 7.173069 2.443241 9.588500 9.451943 8.530209 4.477983 2.812692 1.412315 2.438581 0.000000 5.351373 12.351553 12.936667 6.543342 4.265388 7.818714 8.962307 8.193360 2.841719 10.537924 10.244420 9.584036 5.281266 2.448740 2.464195 1.414942 1.413577 0.000000 6.734775 1.408921 1.257520 5.735032 8.011864 4.322754 3.784731 3.832675 9.288606 1.481483 2.490949 2.544884 6.749463 10.435590 9.616805 11.720958 11.003549 11.988495 0.000000 4.901280 5.830178 4.964615 2.632151 4.694217 2.191025 1.098222 3.456987 6.118934 3.440134 2.165949 3.914914 4.044570 6.844217 7.035444 8.247815 8.404546 8.952009 4.656186 0.000000 2.185480 4.845592 5.862824 2.753323 4.178323 2.177814 3.447669 1.090411 5.111257 3.453529 3.929286 2.179592 2.779694 6.463404 5.080309 7.546582 6.408446 7.532518 4.721515 4.355571 0.000000 3.245997 7.062629 6.802829 1.022388 2.443031 2.060967 2.508229 3.373281 3.862604 4.734751 3.907258 4.505071 2.095675 4.601667 4.862860 5.997913 6.195985 6.689025 6.179077 2.265694 3.753752 0.000000 6.422459 4.057182 2.571292 4.598136 6.895855 3.454041 2.177126 3.933526 8.304183 2.171585 1.094735 3.434651 5.935876 9.193567 9.005087 10.576528 10.413841 11.139433 2.671985 2.506979 5.023921 4.604716 0.000000 4.697960 2.427735 4.020591 4.663146 6.555849 3.436703 3.910201 2.168440 7.595916 2.171345 3.435157 1.093564 5.158983 8.915527 7.584788 10.043281 8.891122 10.041798 2.764013 5.008416 2.512496 5.483340 4.330830 0.000000 3.243168 8.899399 8.862121 2.441464 1.022214 3.851230 4.597836 4.853626 2.068113 6.678361 5.986186 6.182898 2.087743 2.511453 3.375911 3.918106 4.511294 4.742185 8.152314 4.333894 4.796970 2.108453 6.713117 7.017797 0.000000 4.899958 11.138063 11.122585 4.694385 2.633977 6.108965 6.841418 7.027184 2.188707 8.942619 8.237255 8.392056 4.035390 1.098888 3.453511 2.173707 3.911574 3.441731 10.418127 6.473234 6.812300 4.334413 8.919183 9.167045 2.267023 0.000000 2.196448 9.093457 9.974787 4.190797 2.756881 5.114619 6.472615 5.082350 2.176618 7.532337 7.548654 6.402890 2.781300 3.443933 1.090751 3.928460 2.186278 3.455595 8.910551 6.822945 4.251642 4.808085 8.568599 6.714693 3.756220 4.352616 0.000000 6.422739 13.185848 13.402944 6.890006 4.594691 8.288203 9.182006 8.993264 3.445667 11.123589 10.557671 10.396473 5.922383 2.169144 3.933363 1.095669 3.436156 2.183016 12.604698 8.907836 8.556923 6.704086 11.308682 11.037202 4.595634 2.491831 5.024072 0.000000 4.700798 11.520760 12.476218 6.561143 4.664830 7.591086 8.916898 7.578707 3.431063 10.033445 10.037212 8.877250 5.152604 3.908593 2.164360 3.433912 1.095919 2.177664 11.399592 9.170458 6.706894 7.022609 11.041901 9.112364 5.483935 5.007479 2.504371 4.346260 0.000000 6.365408 13.369631 14.008506 7.635624 5.360370 8.900995 10.055570 9.234492 3.936834 11.601014 11.332332 10.616242 6.360615 3.442132 3.454973 2.183549 2.183993 1.095120 13.044083 10.045314 8.533650 7.781478 12.232653 11.033584 5.815983 4.346523 4.360259 2.520835 2.515515 0.000000 7.998710 0.994404 2.380098 7.410825 9.589689 6.004351 5.681913 5.188558 10.772285 3.256168 4.443573 3.782135 8.249347 12.009284 10.908446 13.228315 12.245285 13.345943 1.964592 6.602223 5.836864 7.974842 4.594165 3.393234 9.852184 12.099343 10.082026 14.169474 12.501273 14.363407 0.000000 C14H12N2O3 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 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,14,15,11,12,7,8,10,9,6,19,13,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5;;s7s10;s8s10;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s10;s7;s8;s4;s11;s12;s5;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7368734 0.1126962 0.1058295 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= 9591 NPrTT= 49890 LenC2= 7739 LenP2D= 25150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.404681209171 -874.172093658452 0.232587550719 -874.658366815901 -0.486273157449 -874.744799290400 -0.086432474499 -874.794507699933 -0.049708409532 -874.805737108205 -0.011229408272 -874.808015355845 -0.002278247640 -874.808225427135 -0.000210071290 -874.808243395582 -0.000017968446 -874.808233798328 0.000009597253 -874.808232934185 0.000000864144 -874.808234150853 -0.000001216668 -874.808234136268 0.000000014585 -874.808234170376 -0.000000034108 -874.808234172986 -0.000000002610 -874.808234173020 -0.000000000034 -874.808234173065 -0.000000000045 -874.808234173080 -0.000000000015 -874.808234173 18 8.705937795999e+02 -4.511107176762e+03 1.530748617891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605004. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 8.98D+02 2.12D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 2.28D+02 3.09D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.11D+00 1.22D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 7.86D-04 3.50D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.89D-07 4.99D-05. 17 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 9.40D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 1.54D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.518 0.791 174.060 -0.001 -0.006 67.712 598.360 -3.632 400.733 0.001 -0.020 98.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1672.800S Wed Jan 3 15:02:58 2018 -18.80476 -18.75894 -18.75431 -14.06393 -14.06037 -10.05523 -10.03244 -9.97689 -9.96644 -9.92684 -9.92507 -9.92330 -9.91962 -9.91888 -9.91631 -9.91172 -9.91169 -9.90882 -9.90580 -1.00836 -0.98625 -0.92781 -0.89421 -0.87381 -0.79110 -0.77627 -0.71374 -0.69260 -0.68475 -0.68080 -0.62573 -0.58733 -0.58254 -0.56911 -0.54743 -0.53102 -0.51552 -0.50383 -0.48563 -0.46978 -0.44369 -0.41981 -0.41874 -0.41019 -0.40330 -0.39555 -0.39473 -0.39354 -0.39049 -0.38350 -0.37193 -0.35974 -0.35804 -0.33525 -0.33447 -0.32673 -0.31412 -0.31032 -0.29333 -0.27805 -0.26915 -0.24121 -0.23347 -0.23340 -0.22866 -0.21800 -0.19933 -0.08808 -0.05010 -0.04751 -0.04473 -0.00871 0.00427 0.01914 0.04327 0.06379 0.08013 0.09165 0.09761 0.10561 0.11710 0.12502 0.13382 0.13909 0.14278 0.14785 0.15563 0.16023 0.17346 0.17701 0.18750 0.20038 0.21094 0.21628 0.22569 0.23367 0.23877 0.25669 0.25732 0.26675 0.27457 0.27596 0.27605 0.28961 0.29477 0.29652 0.29957 0.31234 0.32298 0.32489 0.33439 0.34106 0.34595 0.34611 0.35118 0.36658 0.36702 0.37453 0.37630 0.37920 0.38463 0.39058 0.39150 0.39587 0.40908 0.41521 0.41960 0.42296 0.42519 0.43185 0.43328 0.44056 0.46737 0.47349 0.47905 0.49064 0.49800 0.52053 0.53592 0.54123 0.54996 0.59290 0.59980 0.60139 0.60970 0.61535 0.62063 0.62339 0.64765 0.65198 0.65910 0.66836 0.68177 0.70003 0.70446 0.76274 0.77080 0.78345 0.78957 0.79489 0.81241 0.83455 0.85043 0.86028 0.90022 0.90894 0.91613 0.92221 0.94827 0.95570 0.96441 0.96945 0.97256 1.01061 1.01671 1.04109 1.07104 1.08419 1.09613 1.11699 1.13762 1.17796 1.18870 1.20396 1.26214 1.28747 1.33096 1.36192 1.39889 1.45601 1.47772 1.50896 1.58230 1.72081 1.72712 22.24595 22.30255 22.39082 22.47395 22.53835 22.55047 22.56263 22.56765 22.62535 22.64007 22.66759 22.71584 22.76220 22.76905 31.45313 31.50810 41.46453 41.53940 41.54860 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 29 30 31 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.275150 -0.443361 -0.259454 -0.503245 -0.503045 0.487181 -0.443889 -0.318356 0.477356 0.264120 -0.337871 -0.326341 0.277429 -0.446194 -0.331095 -0.196826 -0.213626 -0.255934 0.103555 0.219724 0.309912 0.292666 0.271035 0.273402 0.290395 0.213793 0.305608 0.227280 0.227760 0.230510 0.382660 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 18 19 O O O N N C C C C C C C C C C C C C C -0.275150 -0.060701 -0.259454 -0.210579 -0.212650 0.487181 -0.224165 -0.008444 0.477356 0.264120 -0.066836 -0.052939 0.277429 -0.232401 -0.025487 0.030454 0.014134 -0.025424 0.103555 0.00000 -1.34626378e+00 -1.21332741e+00 8.72184784e-05 3.66517679e+02 7.90599149e-01 1.74060238e+02 -6.40847683e-04 -6.27894708e-03 6.77115784e+01 -0.0008 -0.0001 0.0006 3.2534 5.1278 19.8447 25.9440 31.9897 58.7751 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 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|A|A|A|A|A|A|A|A|A 25.9411 31.9177 58.7720 67.6666 73.7656 85.7288 129.9219 151.0351 192.8137 230.3302 231.3695 285.0299 340.7628 353.0941 389.2885 407.7351 413.9119 444.0875 486.7798 506.2209 532.1183 541.2762 583.1969 609.7499 614.4861 623.2730 628.2543 686.7616 696.3296 698.5617 718.8348 760.6506 766.7865 766.9847 801.0121 838.7889 840.7577 880.5506 881.1993 915.7878 972.1616 979.9631 982.4221 992.6262 997.9604 999.9431 1008.3306 1021.3618 1030.1377 1090.6913 1125.4259 1150.7616 1171.6945 1173.0333 1189.5267 1197.5326 1249.0588 1280.9985 1310.5844 1318.8461 1323.1905 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