Gaussian 09 GINC-KIMIK2032 CBGUSER 000080902 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.0938 1 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,12.1/rA:18OO1NN2N1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;;s3;s6;s6;s7s8;s7s9;s1s2s6;s8;s9;s10;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8273.inp" -scrdir="/scratch/" chk=000080902.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 6 6 6 7 7 8 8 9 9 10 11 12 18 12 4 7 17 5 8 9 12 10 11 10 13 11 14 15 16 1.3613 0.981 1.2353 1.4357 1.4106 1.0139 1.0875 1.3948 1.3949 1.4544 1.3948 1.3948 1.3949 1.0869 1.3949 1.0864 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 7 8 8 9 3 3 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 2 1 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 7 17 17 9 12 12 10 11 11 10 13 13 11 14 14 8 15 15 9 16 16 2 6 6 111.8386 122.2772 120.7101 117.0128 119.996 119.9767 120.0273 120.0036 119.9919 120.0044 120.0058 121.1152 118.879 119.9982 122.4184 117.5834 119.9956 121.7666 118.2378 120.0 120.704 119.296 122.0993 112.4782 125.4225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 3 3 4 4 5 5 13 13 -1 -2 180.9124 estimate D2E/DX2|estimate D2E/DX2 179.9991 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 18 18 4 4 17 17 9 9 12 12 8 8 12 12 8 8 9 9 3 3 11 11 3 3 10 10 6 6 13 13 6 6 14 14 1 1 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 2 6 10 11 10 11 10 13 10 13 11 14 11 14 1 2 1 2 8 15 8 15 9 16 9 16 7 15 7 15 7 16 7 16 -0.0293 -179.9556 -0.0357 179.9128 179.94 -0.1116 0.0047 179.9952 -179.9549 0.0356 -0.0047 -179.9941 179.9549 -0.0345 179.9393 0.0159 -0.0203 -179.9437 179.9342 -0.048 -0.0142 -179.9964 -179.9342 0.047 0.0142 179.9955 0.0047 179.9876 -179.9859 -0.0031 -0.0047 -179.9863 179.9851 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3291 LenP2D= 11804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.51D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01369 0.01552 0.01552 0.01913 0.01987 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02201 0.05039 0.05435 0.06251 0.10919 0.15598 0.16002 0.16022 0.16059 0.16164 0.20151 0.22096 0.22511 0.23026 0.24763 0.25009 0.25153 0.25697 0.33110 0.35162 0.35195 0.35243 0.35959 0.37627 0.42410 0.42550 0.45184 0.46036 0.46480 0.46780 0.48013 0.50703 0.52856 0.59230 0.84837 1.44886 RFO step: Lambda=-1.97140290D-06. 1 2 3 0.00162727 0.00000445 0.00000000 0.00000288 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.62487 1.88054 2.36026 2.45085 2.75680 1.95084 2.21289 2.68104 2.67725 2.83644 2.66858 2.67199 2.65784 2.06833 2.66052 2.06518 2.07048 2.07156 1.93552 2.15700 2.02032 2.10586 2.10227 2.05348 2.12744 2.11637 2.01722 2.14959 2.10178 2.07223 2.10917 2.09647 2.08457 2.10214 2.05602 2.13917 2.08800 2.06024 2.12558 2.09736 2.16906 1.94701 2.16709 3.09637 3.14142 0.00365 3.13728 -0.00116 3.14047 3.14078 -0.00078 0.00013 3.14158 -3.14128 0.00017 -0.00017 -3.14157 3.14123 -0.00016 -3.13769 -0.00405 0.00408 3.13773 -3.14153 0.00002 0.00003 3.14157 3.14149 -0.00012 -0.00007 3.14151 -0.00005 3.14158 -3.14150 0.00014 0.00014 -3.14144 3.14153 -0.00005 0.00006 0.00001 0.00016 0.00010 0.00005 0.00004 -0.00075 0.00003 0.00003 0.00004 0.00004 0.00008 0.00005 0.00000 0.00009 0.00001 0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00004 0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00008 -0.00001 -0.00021 0.00026 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00023 0.00024 -0.00024 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00022 0.00037 0.00026 -0.00081 0.00012 -0.00001 0.00011 0.00009 0.00012 0.00035 0.00021 -0.00007 0.00006 -0.00005 0.00010 0.00010 0.00008 -0.00018 -0.00030 -0.00041 0.00071 -0.00025 0.00002 0.00023 0.00037 0.00001 -0.00038 0.00014 -0.00014 0.00000 0.00017 -0.00015 -0.00003 0.00016 0.00019 -0.00035 0.00016 -0.00014 -0.00001 0.00009 0.00003 -0.00011 0.00130 -0.00005 -0.00322 0.00382 0.00000 0.00000 -0.00004 -0.00005 -0.00013 0.00000 -0.00028 -0.00014 0.00014 0.00000 0.00029 0.00015 -0.00343 0.00360 -0.00358 0.00345 -0.00005 -0.00002 -0.00004 -0.00002 0.00005 0.00001 0.00005 0.00000 0.00008 0.00006 -0.00005 -0.00008 -0.00009 -0.00005 0.00005 0.00009 0.00003 -0.00026 -0.00030 -0.00006 0.00080 -0.00010 -0.00034 -0.00009 -0.00008 -0.00014 -0.00036 -0.00011 0.00011 -0.00007 0.00016 -0.00010 -0.00001 -0.00005 0.00019 0.00031 0.00031 -0.00062 0.00018 0.00004 -0.00021 -0.00048 0.00021 0.00027 -0.00005 0.00025 -0.00020 -0.00018 0.00025 -0.00007 -0.00014 -0.00022 0.00036 -0.00008 0.00021 -0.00013 -0.00008 0.00005 0.00003 -0.00259 0.00002 -0.00054 0.00064 0.00004 0.00006 0.00003 0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00003 0.00005 0.00000 -0.00058 0.00060 -0.00061 0.00056 0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00005 -0.00002 0.00000 -0.00004 0.00005 0.00000 0.00003 -0.00004 0.00006 0.00021 -0.00001 0.00002 -0.00035 0.00002 0.00001 -0.00002 -0.00001 0.00010 0.00004 -0.00001 0.00011 0.00000 0.00009 0.00003 0.00000 0.00001 -0.00010 0.00009 -0.00007 0.00006 0.00001 -0.00011 0.00021 -0.00011 0.00009 0.00011 -0.00020 -0.00001 0.00010 -0.00009 0.00002 -0.00003 0.00000 0.00008 0.00006 -0.00014 0.00001 0.00009 -0.00007 -0.00129 -0.00003 -0.00376 0.00446 0.00004 0.00005 -0.00001 0.00000 -0.00015 0.00004 -0.00032 -0.00014 0.00015 -0.00003 0.00034 0.00015 -0.00401 0.00419 -0.00419 0.00401 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00008 0.00009 -0.00010 -0.00009 -0.00009 -0.00009 0.00009 0.00009 2.62490 1.88050 2.36032 2.45105 2.75680 1.95086 2.21254 2.68106 2.67726 2.83642 2.66857 2.67209 2.65789 2.06832 2.66063 2.06518 2.07057 2.07159 1.93552 2.15701 2.02022 2.10595 2.10219 2.05354 2.12745 2.11627 2.01743 2.14949 2.10187 2.07234 2.10898 2.09646 2.08467 2.10205 2.05604 2.13914 2.08800 2.06032 2.12565 2.09722 2.16907 1.94710 2.16702 3.09508 3.14139 -0.00011 -3.14145 -0.00112 3.14052 3.14077 -0.00077 -0.00002 -3.14157 3.14158 0.00002 -0.00002 3.14159 3.14157 -0.00001 3.14148 0.00014 -0.00011 -3.14145 -3.14154 -0.00001 0.00000 3.14154 3.14151 -0.00010 -0.00004 3.14154 0.00003 -3.14151 3.14158 0.00004 0.00005 -3.14153 -3.14156 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000747 0.000112 0.009447 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.185828e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 6 6 6 7 7 8 8 9 9 10 11 12 18 12 4 7 17 5 8 9 12 10 11 10 13 11 14 15 16 1.389 0.9951 1.249 1.2969 1.4588 1.0323 1.171 1.4187 1.4167 1.501 1.4122 1.414 1.4065 1.0945 1.4079 1.0928 1.0956 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 12 4 4 7 8 8 9 3 3 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 2 1 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 7 17 17 9 12 12 10 11 11 10 13 13 11 14 14 8 15 15 9 16 16 2 6 6 110.8969 123.5871 115.756 120.6569 120.4511 117.6558 121.8931 121.2593 115.578 123.1626 120.4229 118.7303 120.8467 120.1188 119.4372 120.444 117.8012 122.5653 119.6334 118.0433 121.787 120.1697 124.2777 111.5556 124.1651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 3 4 5 13 -1 177.4091 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 18 18 4 4 17 17 9 9 12 12 8 8 12 12 8 8 9 9 3 3 11 11 3 3 10 10 6 6 13 13 6 6 14 1 1 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 2 6 10 11 10 11 10 13 10 13 11 14 11 14 1 2 1 2 8 15 8 15 9 16 9 16 7 15 7 15 7 16 7 0.209 -180.2471 -0.0665 179.9355 179.9536 -0.0445 0.0073 -180.0009 180.0177 0.0095 -0.0099 180.0015 179.9793 -0.0093 180.2233 -0.2321 0.2339 -180.2215 -179.9965 0.0009 0.0014 179.9988 179.9941 -0.0067 -0.0039 179.9953 -0.0031 -180.0005 180.0053 0.0078 0.008 -179.9912 -180.0035 -DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 0 158.0938 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,12.1/rA:18OO1NN2N1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;;s3;s6;s6;s7s8;s7s9;s1s2s6;s8;s9;s10;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.272967 0.000000 6.302390 6.449481 0.000000 7.369138 7.140058 1.435749 0.000000 8.261372 7.812581 2.523131 1.087460 0.000000 2.341473 2.392489 4.200321 5.113277 5.954133 0.000000 4.928213 5.061004 1.410581 2.492817 3.492614 2.789740 0.000000 3.635966 2.874392 3.705305 4.269682 4.950496 1.394806 2.415904 0.000000 2.673403 3.623721 3.705257 4.908646 5.896524 1.394925 2.415970 2.415929 0.000000 4.756402 4.267021 2.429588 2.874776 3.588936 2.416034 1.394799 1.394909 2.789760 0.000000 4.068159 4.803791 2.429457 3.758813 4.810589 2.416045 1.394813 2.789660 1.394909 2.415929 0.000000 1.361316 1.235307 5.654740 6.535130 7.331074 1.454420 4.244159 2.467392 2.468123 3.746642 3.747086 0.000000 4.035694 2.610362 4.570319 4.887069 5.390145 2.166485 3.393203 1.086897 3.408312 2.142796 3.876408 2.703304 0.000000 2.354589 3.961569 4.556219 5.850984 6.874565 2.179639 3.383542 3.416075 1.086371 3.875434 2.128225 2.726688 4.330607 0.000000 5.718481 4.914356 2.688558 2.545329 2.956584 3.388079 2.172626 2.135216 3.875536 1.086146 3.411754 4.601369 2.433736 4.961428 0.000000 4.686852 5.744016 2.670456 4.104058 5.191177 3.396382 2.162310 3.876656 2.147421 3.405732 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-0.03410 -0.00009 0.11702 0.00746 -0.13059 -0.27203 -0.15733 -0.00096 -0.03944 -0.21478 -0.00006 -0.20387 0.72811 -0.00472 0.03640 -0.00016 0.13400 -0.03607 -0.13206 -0.04676 -0.14970 -0.03705 -0.00057 0.00719 -0.36509 -0.21661 0.12774 0.00036 -0.56718 1.49143 0.71620 -0.30044 -0.46154 0.39304 -0.94507 -0.26431 -0.08685 0.02793 -0.96983 0.65221 -0.14374 -0.14161 -0.17442 -0.28914 -0.10914 0.03865 -0.15329 0.34048 -0.03462 0.04352 0.00011 0.06559 -0.05900 0.01479 -0.02650 -0.01151 -0.00847 0.00133 -0.00884 -0.00382 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13226 0.85948 0.94850 0.87464 1.04065 1.17794 1.26307 0.24221 0.38180 0.50413 1.13253 0.85914 0.97818 0.85471 1.27590 1.10197 1.00141 0.39837 0.24566 0.35684 1.15927 0.83098 0.83873 0.75197 0.88343 0.89404 1.25550 0.11310 0.15682 0.43435 1.15950 0.83072 0.89181 0.44555 0.99007 0.98863 1.02713 0.12966 0.11663 0.25335 1.16070 0.82912 0.99213 0.86653 0.85858 0.86558 0.90181 0.10110 0.10289 0.14752 1.17430 0.81388 0.76587 0.40784 0.92036 0.93855 0.78258 -0.05743 -0.24515 0.21889 1.17433 0.81405 0.77415 0.25447 0.75657 0.98604 0.86519 -0.13007 -0.28274 0.20252 1.17438 0.81396 0.75961 0.57516 0.91631 0.98256 0.71848 0.07005 0.15582 0.17710 1.17439 0.81396 0.76093 0.56728 0.93238 0.96242 0.72288 0.04605 0.11565 0.18333 1.17428 0.81408 0.75015 0.53459 0.95032 0.90580 0.79966 0.16616 0.02617 0.24187 1.17430 0.81408 0.75095 0.55024 0.91881 0.93578 0.79427 0.09770 0.10541 0.23379 1.17450 0.81390 0.80849 0.15792 0.91410 0.83282 0.75222 0.13480 0.10146 0.16211 0.50745 0.18626 0.50671 0.18088 0.51565 0.24039 0.51351 0.22705 0.46807 0.11650 0.46887 0.11449 10.0636 -3.7431 -0.0028 10.7371 -11.7073 -55.5521 -67.8357 1.9139 0.0078 0.0071 33.3244 -10.5204 -22.8040 1.9139 0.0078 0.0071 85.5269 -17.4168 -0.0120 37.1542 -47.1972 -0.1204 4.0464 3.7888 0.0143 -0.0189 -1602.7451 -402.5758 -64.9376 79.9303 0.3584 -4.4653 0.0184 -0.0610 -0.0291 -516.3089 -440.7598 -95.3802 0.0785 -0.0139 1.2299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,12.1/rA:18OO1NN2N1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;;s3;s6;s6;s7s8;s7s9;s1s2s6;s8;s9;s10;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.333145 0.000000 6.402708 6.511207 0.000000 7.400924 7.174262 1.296932 0.000000 8.344226 7.869146 2.467312 1.171009 0.000000 2.390465 2.432803 4.241237 5.104886 5.988604 0.000000 4.993275 5.068991 1.458838 2.429729 3.474000 2.783648 0.000000 3.690936 2.869610 3.766621 4.313204 5.009267 1.418743 2.413513 0.000000 2.761267 3.702555 3.723777 4.839725 5.890908 1.416742 2.419342 2.461164 0.000000 4.842374 4.275667 2.502082 2.911851 3.619991 2.451912 1.412154 1.406470 2.848971 0.000000 4.169154 4.878648 2.430761 3.649083 4.772589 2.447669 1.413954 2.842240 1.407889 2.485543 0.000000 1.389023 1.248995 5.741961 6.575306 7.408422 1.500980 4.283885 2.498526 2.550904 3.802488 3.836070 0.000000 4.028836 2.524401 4.674474 5.019813 5.533213 2.168789 3.418846 1.094512 3.442096 2.180539 3.936351 2.667305 0.000000 2.398802 4.012169 4.604746 5.794932 6.886001 2.173323 3.419721 3.445860 1.092846 3.941648 2.176160 2.765746 4.333276 0.000000 5.813654 4.926975 2.777829 2.667691 3.030690 3.441628 2.204597 2.168524 3.944574 1.095649 3.484568 4.666714 2.509449 5.037180 0.000000 4.813588 5.842749 2.649229 3.946147 5.116070 3.442409 2.198622 3.938459 2.176033 3.479623 1.096222 4.723946 5.032557 2.512555 4.395006 0.000000 6.784825 7.196616 1.032339 1.977712 3.076509 4.823256 2.174800 4.586042 4.027253 3.431828 2.624424 6.308229 5.563298 4.730914 3.804073 2.394874 0.000000 0.995139 2.449560 7.375282 8.342838 9.255091 3.267698 5.952264 4.457387 3.755705 5.699835 5.163537 1.976301 4.609781 3.348657 6.618240 5.798835 7.776930 0.000000 2.9976942 0.4279293 0.3744724 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3283 LenP2D= 11750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -583.602227830264 -579.969086458433 3.633141371831 -581.517918039852 -1.548831581419 -581.422635309793 0.095282730059 -583.727228553544 -2.304593243751 -583.796986874194 -0.069758320649 -583.891294261730 -0.094307387537 -583.933456472156 -0.042162210425 -583.940970105223 -0.007513633067 -583.942484890879 -0.001514785657 -583.942646838734 -0.000161947855 -583.942657010549 -0.000010171815 -583.942658045383 -0.000001034834 -583.942624002062 0.000034043321 -583.942623738184 0.000000263878 -583.942624094023 -0.000000355839 -583.942624088704 0.000000005319 -583.942624101069 -0.000000012365 -583.942624101513 -0.000000000445 -583.942624101555 -0.000000000042 -583.942624101567 -0.000000000011 -583.942624101568 -0.000000000001 -583.942624102 22 5.819845694542e+02 -2.602015458392e+03 8.100697118590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95930557e+00 -1.47266030e+00 -1.11970508e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000444832 -0.025292423 0.000025529 -0.005822725 0.027818808 0.000053090 0.048426129 0.052554754 -0.000025390 -0.203198040 -0.218401769 0.000245016 0.148020806 0.149412672 -0.000173228 0.002294660 -0.006982586 0.000017418 -0.010058871 0.027746547 -0.000041185 0.008837960 0.012360977 0.000031471 0.006681334 -0.012774761 0.000024288 -0.001480836 0.013133457 0.000004467 0.009621219 -0.020526200 -0.000019381 -0.012737048 0.004338918 -0.000118846 -0.005481609 0.003414379 0.000000794 -0.006181486 0.000335685 0.000001248 0.005087851 0.005663763 0.000010058 0.001220533 -0.007232889 -0.000006277 0.026094731 -0.008606489 -0.000018949 -0.010879775 0.003037156 -0.000010122 0.218401769 0.051475601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -583.981123436095 -583.981152246926 -0.000028810830 -583.981152060653 0.000000186273 -583.981152389921 -0.000000329268 -583.981152535089 -0.000000145168 -583.981152565272 -0.000000030183 -583.981152571869 -0.000000006597 -583.981152572196 -0.000000000327 -583.981152572227 -0.000000000031 -583.981152572234 -0.000000000007 -583.981152572 10 5.813126539508e+02 -2.588258406156e+03 8.036249349873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.931973 -18.889436 -14.415948 -14.365591 -14.353445 -10.164784 -10.162810 -10.097260 -10.096384 -10.087535 -10.080009 -10.079874 -1.311457 -1.180739 -1.139749 -1.061833 -0.978353 -0.911298 -0.868026 -0.840407 -0.797104 -0.727937 -0.718079 -0.704886 -0.686084 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41.416763 29.115947 29.116825 22.041987 22.048208 22.045912 15.956582 15.956801 15.954520 15.954548 15.954039 15.954133 15.954578 2.423385 2.241142 2.517629 2.843354 1.631057 1.767879 1.596209 1.787294 1.607111 1.587334 1.895818 1.675585 1.474277 1.702863 2.259461 1.661837 1.497690 1.348619 1.286041 1.443463 2.221484 1.512543 1.865803 1.432589 1.460655 2.301847 1.327642 1.695766 2.058742 2.477127 2.325042 2.367563 1.881727 1.449096 2.794344 2.116218 2.084726 1.599000 1.599771 1.970842 1.370993 1.790338 1.373750 1.759552 2.081501 2.022959 1.381116 1.141974 1.904622 1.334880 1.498352 1.372268 1.772015 1.363851 1.746083 1.359361 2.084155 1.706160 1.483199 1.685364 1.846136 1.503580 1.759328 2.002303 1.548153 2.288832 1.998688 1.429731 2.187801 2.060027 2.041807 1.770532 2.127453 1.558125 2.635135 1.856065 3.095527 2.840883 3.164688 2.497262 2.239135 2.999107 2.671151 2.459780 2.427240 2.674909 2.264748 2.614112 2.612030 2.954748 2.734282 2.781005 2.786236 2.926602 2.831452 2.903671 3.086373 3.304602 2.831681 3.018896 2.643378 2.803258 3.714691 2.750368 3.471293 3.436781 4.816977 5.156622 57.411843 57.408679 57.401436 57.405935 57.389965 57.397915 57.382283 80.094933 80.050077 80.062690 105.853732 105.841754 5.813126539508D+02 PT513.700S 2017-06-11T17:33:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C C H H H H H H -0.424678 -0.204683 -0.318196 0.166942 0.174040 0.280309 0.585504 -0.343432 -0.279256 -0.363089 -0.375326 0.147683 0.306297 0.312413 0.243961 0.259439 0.415436 0.416635 1.00000 -10.16478 -10.16281 -10.09726 -10.09638 -10.08753 -10.08001 -10.07987 -1.31146 -1.18074 -1.13975 -1.06183 -0.97835 -0.91130 -0.86803 -0.84041 -0.79710 -0.72794 -0.71808 -0.70489 -0.68608 -0.64278 -0.63530 -0.62344 -0.58691 -0.56479 -0.55765 -0.55305 -0.53359 -0.52715 -0.51256 -0.48283 -0.47957 -0.45482 -0.40697 -0.40173 -0.39241 -0.35739 -0.35420 -0.30422 -0.22928 -0.21264 -0.20366 -0.14516 -0.12695 -0.07986 -0.06755 -0.05284 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1.11137 -0.01862 0.16901 0.03326 0.29612 -0.45700 0.03918 0.80787 0.01010 -0.22226 0.08426 -0.00021 -0.16475 -0.29260 -0.38501 0.01061 0.35373 -0.00006 -0.39238 0.22725 -0.01492 -0.45366 0.17199 -0.00006 0.20998 -0.15640 -0.00229 -0.02540 0.16092 -0.00206 -0.03859 0.16136 -0.10271 0.00118 0.74200 0.01013 0.06186 0.00012 0.01009 -0.12991 0.11676 -0.00270 0.16602 -0.01063 0.00950 -0.01848 -0.41882 -0.23208 -0.01467 0.05343 -0.73385 -1.43201 -0.40990 -0.46528 -0.58670 0.33154 -0.17139 0.95840 0.20374 0.34616 -0.75683 0.70648 -0.13481 -0.13801 -0.21585 -0.22965 -0.09510 -0.01509 -0.14355 0.34495 -0.03346 0.04538 0.05695 -0.02363 -0.05184 -0.00877 -0.02082 -0.01381 -0.00213 -0.00444 -0.00992 -0.00517 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13233 0.85941 0.95176 0.88929 1.03317 1.15885 1.26166 0.24945 0.38527 0.50731 1.13257 0.85909 0.98151 0.85965 1.28079 1.08190 1.00052 0.40550 0.23986 0.36024 1.15918 0.83103 0.83806 0.73344 0.92313 0.94717 1.20701 0.10005 0.14637 0.39679 1.15938 0.83087 0.88606 0.48222 0.99280 0.99662 1.03210 0.13103 0.11041 0.27386 1.16089 0.82902 1.00805 0.88154 0.79726 0.79135 0.95578 0.11337 0.11373 0.19239 1.17440 0.81393 0.76328 0.45938 0.90330 0.92656 0.76401 -0.05677 -0.23242 0.22138 1.17444 0.81405 0.77428 0.30169 0.71654 0.97356 0.87033 -0.10315 -0.30020 0.21410 1.17442 0.81399 0.76017 0.58806 0.90835 0.97553 0.71261 0.04622 0.14654 0.18423 1.17442 0.81400 0.75982 0.58145 0.93009 0.95181 0.71769 0.04754 0.10624 0.18708 1.17432 0.81412 0.75046 0.55394 0.94431 0.90363 0.78700 0.15361 0.03206 0.23559 1.17434 0.81411 0.75144 0.57336 0.92102 0.92685 0.77898 0.11241 0.09020 0.23467 1.17459 0.81394 0.80690 0.20309 0.89419 0.82463 0.73841 0.13281 0.09072 0.16626 0.50273 0.18997 0.50383 0.18636 0.50834 0.23432 0.50790 0.23425 0.46167 0.11165 0.46318 0.11980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C C H H H H H H -0.428488 -0.201637 -0.282227 0.104652 0.156606 0.262947 0.564364 -0.310124 -0.270123 -0.349038 -0.377388 0.154457 0.307299 0.309807 0.257343 0.257851 0.426682 0.417017 1.00000 3.57284854e+00 -1.60392507e+00 1.56027091e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0813 -4.0768 0.0040 9.9544 -13.7861 -55.3231 -68.3196 -0.3952 0.0114 -0.0040 32.0235 -9.5135 -22.5100 -0.3952 0.0114 -0.0040 60.9836 -16.9829 0.0329 37.8050 -53.7554 0.1679 3.2851 3.6022 0.0069 0.0156 -1690.0572 -407.7247 -65.8633 60.7884 -0.7475 5.2334 -0.0628 -0.4011 -0.1014 -524.2923 -455.4604 -97.2402 -0.2239 -0.0860 3.6784 0 -583.9811526 6.529E-9 2.151E-4 23.808684,-7.0730429,-16.7356411,-0.2938138,0.0084415,-0.0030068 C01 [X(C7H6N3O2)] 3.6998892 -1.5581022 0.0015933 @ -0.000020445 -0.000057731 -0.000247856 -0.000036909 0.000164264 -0.000347085 -0.000068522 0.000001720 -0.000003004 0.000648069 0.000545941 -0.000005439 -0.000545801 -0.000517809 0.000003734 -0.000026374 0.000019203 -0.000297206 0.000020413 -0.000009551 -0.000001212 -0.000027895 -0.000031676 -0.000033463 -0.000060992 0.000012463 -0.000031692 0.000016974 0.000002775 0.000023104 0.000029327 -0.000028238 0.000027774 0.000025765 -0.000100439 0.000935356 0.000027517 0.000013749 0.000002840 -0.000006506 -0.000013848 0.000001853 0.000035910 0.000052612 0.000001488 -0.000018493 -0.000031646 0.000000641 0.000019124 -0.000038777 0.000000487 -0.000011162 0.000016989 -0.000030321 158.0938 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,12.1/rA:18OO1NN2N1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;;s3;s6;s6;s7s8;s7s9;s1s2s6;s8;s9;s10;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000080902 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.0938 1 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,12.1/rA:18OO1NN2N1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;;s3;s6;s6;s7s8;s7s9;s1s2s6;s8;s9;s10;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30684.inp" -scrdir="/scratch/" chk=000080902-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 000080902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000936 0.000215 0.008594 0.001881 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.272468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.3396417441 132 312 132 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,12.1/rA:18OO1NN2N1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;;s3;s6;s6;s7s8;s7s9;s1s2s6;s8;s9;s10;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.333145 0.000000 6.402708 6.511207 0.000000 7.400924 7.174262 1.296932 0.000000 8.344226 7.869146 2.467312 1.171009 0.000000 2.390465 2.432804 4.241236 5.104885 5.988604 0.000000 4.993275 5.068991 1.458838 2.429729 3.474000 2.783648 0.000000 3.690936 2.869610 3.766621 4.313204 5.009267 1.418743 2.413512 0.000000 2.761267 3.702555 3.723778 4.839725 5.890908 1.416742 2.419343 2.461164 0.000000 4.842374 4.275668 2.502082 2.911851 3.619991 2.451911 1.412154 1.406471 2.848971 0.000000 4.169154 4.878648 2.430762 3.649083 4.772590 2.447669 1.413954 2.842240 1.407889 2.485543 0.000000 1.389023 1.248996 5.741961 6.575307 7.408422 1.500981 4.283885 2.498527 2.550904 3.802489 3.836071 0.000000 4.028835 2.524401 4.674474 5.019814 5.533214 2.168788 3.418846 1.094513 3.442096 2.180540 3.936352 2.667305 0.000000 2.398801 4.012169 4.604747 5.794932 6.886001 2.173323 3.419722 3.445860 1.092845 3.941648 2.176160 2.765746 4.333276 0.000000 5.813654 4.926975 2.777829 2.667691 3.030691 3.441627 2.204597 2.168524 3.944574 1.095649 3.484569 4.666715 2.509450 5.037180 0.000000 4.813587 5.842749 2.649229 3.946147 5.116070 3.442408 2.198622 3.938458 2.176033 3.479622 1.096221 4.723946 5.032556 2.512555 4.395006 0.000000 6.784825 7.196616 1.032339 1.977712 3.076510 4.823256 2.174800 4.586041 4.027253 3.431827 2.624423 6.308229 5.563298 4.730914 3.804073 2.394873 0.000000 0.995140 2.449560 7.375282 8.342838 9.255091 3.267698 5.952264 4.457387 3.755705 5.699836 5.163537 1.976301 4.609781 3.348657 6.618241 5.798834 7.776930 0.000000 C7H6N3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,12.1/rA:18OO1NN2N1C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;;s3;s6;s6;s7s8;s7s9;s1s2s6;s8;s9;s10;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;; 2.9976938 0.4279292 0.3744724 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= 3570 NPrTT= 18798 LenC2= 3283 LenP2D= 11750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -583.664007163302 -579.945478941682 3.718528221620 -581.675935127594 -1.730456185912 -581.540997996951 0.134937130643 -583.704421567458 -2.163423570506 -583.830730787519 -0.126309220061 -583.922942581042 -0.092211793523 -583.971121213326 -0.048178632284 -583.979310598983 -0.008189385657 -583.981025412541 -0.001714813558 -583.981173389807 -0.000147977265 -583.981188775357 -0.000015385551 -583.981190125849 -0.000001350492 -583.981146551919 0.000043573930 -583.981145725422 0.000000826496 -583.981146682597 -0.000000957175 -583.981146733043 -0.000000050446 -583.981146742823 -0.000000009780 -583.981146750118 -0.000000007296 -583.981146751377 -0.000000001259 -583.981146751429 -0.000000000052 -583.981146751432 -0.000000000003 -583.981146751 22 5.813126865207e+02 -2.588258454267e+03 8.036249792505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.63D-15 1.75D-09 XBig12= 9.20D+02 1.74D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.63D-15 1.75D-09 XBig12= 3.67D+02 4.92D+00. 54 vectors produced by pass 2 Test12= 6.63D-15 1.75D-09 XBig12= 2.87D+00 2.76D-01. 54 vectors produced by pass 3 Test12= 6.63D-15 1.75D-09 XBig12= 1.81D-03 6.45D-03. 48 vectors produced by pass 4 Test12= 6.63D-15 1.75D-09 XBig12= 5.59D-07 9.53D-05. 10 vectors produced by pass 5 Test12= 6.63D-15 1.75D-09 XBig12= 3.11D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 6.63D-15 1.75D-09 XBig12= 2.26D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.806 13.104 103.944 0.006 -0.001 37.968 426.611 63.364 270.062 0.022 -0.035 54.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521.500S 2017-06-11T17:35:34.000+02:00 -18.93197 -18.88944 -14.41595 -14.36559 -14.35345 -10.16478 -10.16281 -10.09726 -10.09638 -10.08753 -10.08001 -10.07987 -1.31146 -1.18074 -1.13975 -1.06183 -0.97835 -0.91130 -0.86802 -0.84041 -0.79710 -0.72794 -0.71808 -0.70489 -0.68608 -0.64278 -0.63530 -0.62344 -0.58691 -0.56479 -0.55765 -0.55305 -0.53359 -0.52715 -0.51256 -0.48283 -0.47957 -0.45482 -0.40697 -0.40173 -0.39241 -0.35738 -0.35420 -0.30422 -0.22928 -0.21263 -0.20366 -0.14515 -0.12695 -0.07985 -0.06755 -0.05283 -0.04474 -0.01041 0.00431 0.00867 0.02312 0.04183 0.05655 0.05820 0.09322 0.09819 0.12314 0.12393 0.13234 0.13353 0.13773 0.16203 0.18460 0.18870 0.19001 0.19550 0.21216 0.22288 0.23541 0.24736 0.24912 0.25602 0.26435 0.27272 0.28643 0.29603 0.31392 0.31916 0.33778 0.35397 0.37842 0.40747 0.41305 0.44380 0.45525 0.48785 0.49836 0.51176 0.53826 0.54617 0.55494 0.59489 0.61973 0.68012 0.68241 0.71007 0.71943 0.75485 0.75957 0.81031 0.85213 0.85726 0.89416 0.90379 0.93379 0.97637 1.04363 1.10375 1.13552 1.18985 1.30119 1.31658 1.46590 1.59601 22.07733 22.31437 22.39000 22.39407 22.46862 22.54281 22.59725 30.91287 31.24498 31.25166 41.33915 41.41676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C C H H H H H H -0.428490 -0.201636 -0.282250 0.104648 0.156610 0.262957 0.564393 -0.310123 -0.270131 -0.349033 -0.377383 0.154450 0.307295 0.309802 0.257335 0.257851 0.426688 0.417018 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.011472 -0.201636 0.144437 0.104648 0.156610 0.262957 0.564393 -0.002828 0.039671 -0.091697 -0.119532 0.154450 1.00000 -3.72332746e+00 1.50129562e+00 1.30294518e-03 1.90806027e+02 1.31043618e+01 1.03943724e+02 6.03495112e-03 -5.30121408e-04 3.79678123e+01 -10.5619 -5.0664 -0.0013 -0.0010 -0.0010 6.9784 25.7124 68.4161 102.5199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4107 68.4094 102.5182 103.3924 179.0585 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