Gaussian 09 GINC-KIMIK2072 CBGUSER 000256252 EM64L-G09RevD.01 24-Feb-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 130.087 0 1 AuxInfo=1/0/N:7,9,10,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;s3;;s1s3;s6;s5s7;s2s8;s1s4;s7;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11807.inp" -scrdir="/scratch/" chk=000256252.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 000256252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 1 2 3 3 4 5 5 5 6 7 7 8 9 10 2 6 10 9 4 6 10 8 14 15 7 8 11 9 12 13 1.3456 1.4572 1.4273 1.3221 1.3513 1.3609 1.3484 1.3841 1.0037 1.001 1.4195 1.383 1.0886 1.4701 1.0984 1.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 4 3 8 8 14 1 1 3 6 6 8 5 5 7 2 2 8 1 1 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 9 6 10 14 15 15 3 7 7 8 11 11 7 9 9 8 12 12 4 13 13 125.0123 129.9555 105.0322 116.5378 109.0823 111.4273 120.7115 121.6467 117.6418 107.1715 117.1087 135.7198 118.4176 117.9389 123.6434 122.3837 118.5772 119.0391 123.8846 116.2407 119.8747 107.2867 124.0678 128.6455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 2 2 10 10 2 2 6 6 1 1 6 4 4 3 3 14 14 15 15 1 1 3 3 6 6 11 11 5 5 7 7 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 2 2 6 6 6 6 10 10 10 10 9 9 4 6 6 10 10 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 3 7 3 7 4 13 4 13 8 12 10 1 7 1 13 7 9 7 9 8 11 8 11 5 9 5 9 2 12 2 12 0.0004 -179.9911 -179.9958 -0.0113 -0.0026 179.9819 -179.948 -0.0279 0.0592 179.9793 0.0125 179.9826 0.098 -0.0555 179.9643 -0.0978 179.987 -0.0232 179.9825 -179.9782 0.0275 0.009 -179.9884 179.9877 -0.0096 -179.9918 0.0024 0.0054 179.9997 179.9801 0.011 -0.0144 -179.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2384 LenP2D= 8983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01338 0.01567 0.01630 0.01716 0.01791 0.01826 0.01843 0.01902 0.01902 0.02105 0.02267 0.05578 0.14680 0.15080 0.16001 0.16005 0.16008 0.18835 0.23468 0.23880 0.24388 0.25003 0.26094 0.27591 0.32274 0.34028 0.35210 0.35760 0.36431 0.37948 0.41625 0.47266 0.47307 0.48118 0.49611 0.50250 0.53438 0.55340 0.58199 RFO step: Lambda=-6.57925380D-07. 1 2 0.00078181 0.00000066 0.00000073 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.60567 2.69719 2.63117 2.53043 2.69851 2.57712 2.55214 2.62395 1.92022 1.91952 2.68416 2.65457 2.06469 2.75293 2.07086 2.04995 2.19836 2.23818 1.84665 1.99131 1.85936 1.89703 2.10830 2.11446 2.06043 1.90785 2.05822 2.31711 2.06203 2.07762 2.14354 2.15239 2.06700 2.06379 2.19266 1.99047 2.10006 1.91388 2.16073 2.20857 0.00006 3.14085 -3.14102 -0.00008 0.00122 -3.14103 3.14159 0.00010 -0.00068 3.14102 -0.00003 -3.14155 0.00084 -0.00126 3.14112 -0.00008 3.14141 -0.00007 -3.14150 3.14153 0.00011 0.00009 -3.14132 3.14084 -0.00057 -3.14149 -0.00007 -0.00009 3.14133 3.14147 -0.00020 0.00004 3.14155 -0.00027 -0.00001 -0.00013 -0.00018 -0.00001 -0.00020 -0.00024 -0.00002 0.00011 0.00010 0.00008 -0.00006 0.00005 0.00007 -0.00001 0.00005 0.00005 0.00000 -0.00005 0.00004 -0.00008 0.00005 0.00000 -0.00002 0.00001 0.00006 -0.00005 -0.00001 -0.00002 -0.00004 0.00006 0.00012 -0.00008 -0.00004 0.00001 0.00006 -0.00008 0.00002 -0.00009 0.00007 0.00000 0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00004 0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00012 0.00005 -0.00009 0.00006 -0.00022 0.00005 0.00003 0.00000 0.00004 0.00004 -0.00007 0.00008 0.00002 -0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00002 -0.00003 0.00002 -0.00007 0.00001 0.00006 0.00000 0.00006 -0.00006 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00006 0.00001 0.00001 0.00006 0.00006 -0.00011 0.00004 -0.00016 -0.00001 -0.00001 0.00001 -0.00016 0.00006 0.00005 0.00020 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00050 0.00000 0.00001 -0.00054 0.00008 -0.00053 -0.00060 -0.00004 0.00015 0.00009 0.00035 -0.00043 0.00012 0.00044 -0.00004 0.00009 0.00014 0.00007 -0.00021 0.00009 -0.00021 0.00018 0.00000 -0.00004 0.00004 0.00023 -0.00017 -0.00006 -0.00002 -0.00049 0.00051 0.00048 -0.00044 -0.00005 0.00000 0.00056 -0.00056 0.00001 -0.00051 0.00050 -0.00015 0.00172 -0.00135 0.00024 -0.00287 -0.00129 -0.00018 -0.00019 0.00139 0.00138 0.00006 -0.00005 -0.00230 0.00316 0.00126 0.00052 0.00052 0.00017 -0.00023 0.00021 -0.00019 -0.00022 -0.00067 0.00181 0.00136 -0.00026 0.00014 0.00021 0.00062 0.00032 0.00043 -0.00006 0.00005 -0.00062 0.00005 -0.00008 -0.00049 -0.00014 -0.00049 -0.00056 -0.00004 0.00019 0.00013 0.00028 -0.00035 0.00015 0.00037 -0.00005 0.00011 0.00015 0.00006 -0.00021 0.00009 -0.00016 0.00021 0.00002 -0.00007 0.00006 0.00016 -0.00017 0.00001 -0.00002 -0.00043 0.00045 0.00047 -0.00039 -0.00008 0.00002 0.00053 -0.00055 0.00000 -0.00055 0.00055 -0.00015 0.00166 -0.00133 0.00025 -0.00281 -0.00123 -0.00030 -0.00015 0.00123 0.00137 0.00005 -0.00004 -0.00246 0.00322 0.00132 0.00072 0.00057 0.00017 -0.00023 0.00022 -0.00019 -0.00023 -0.00068 0.00180 0.00135 -0.00026 0.00014 0.00021 0.00061 0.00033 0.00042 -0.00005 0.00004 2.60505 2.69724 2.63108 2.52994 2.69837 2.57663 2.55157 2.62390 1.92040 1.91965 2.68445 2.65422 2.06484 2.75329 2.07081 2.05006 2.19851 2.23824 1.84644 1.99140 1.85920 1.89724 2.10831 2.11439 2.06048 1.90801 2.05805 2.31712 2.06201 2.07718 2.14399 2.15286 2.06661 2.06371 2.19268 1.99099 2.09951 1.91389 2.16018 2.20911 -0.00009 -3.14067 3.14083 0.00017 -0.00159 3.14093 3.14129 -0.00006 0.00055 -3.14080 0.00001 -3.14159 -0.00162 0.00196 -3.14075 0.00064 -3.14121 0.00010 3.14146 -3.14143 -0.00008 -0.00015 3.14118 -3.14054 0.00078 3.14143 0.00008 0.00012 -3.14124 -3.14138 0.00022 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000069 0.003613 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.870194e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 4 5 5 5 6 7 7 8 9 10 2 6 10 9 4 6 10 8 14 15 7 8 11 9 12 13 1.3789 1.4273 1.3924 1.339 1.428 1.3638 1.3505 1.3885 1.0161 1.0158 1.4204 1.4047 1.0926 1.4568 1.0959 1.0848 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 6 1 4 3 8 8 14 1 1 3 6 6 8 5 5 7 2 2 8 1 1 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 9 6 10 14 15 15 3 7 7 8 11 11 7 9 9 8 12 12 4 13 13 125.9569 128.2381 105.805 114.0935 106.5338 108.6918 120.7965 121.1496 118.0539 109.3119 117.9273 132.7608 118.1456 119.0386 122.8158 123.323 118.4305 118.2465 125.6302 114.0453 120.3245 109.6575 123.801 126.5415 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 6 10 2 2 10 10 2 2 6 6 1 1 6 4 4 3 3 14 14 15 15 1 1 3 3 6 6 11 11 5 5 7 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 2 2 6 6 6 6 10 10 10 10 9 9 4 6 6 10 10 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 3 7 3 7 4 13 4 13 8 12 10 1 7 1 13 7 9 7 9 8 11 8 11 5 9 5 9 2 12 2 0.0033 -180.0424 180.0326 -0.0049 0.0699 180.0324 179.9997 0.0055 -0.0387 -180.0329 -0.002 -179.9975 0.0483 -0.0724 -180.0273 -0.0047 -180.0107 -0.0042 180.0056 -180.0035 0.0062 0.0049 180.0155 -180.0433 -0.0326 180.006 -0.0038 -0.0051 -180.0149 -180.0068 -0.0115 0.0025 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:7,9,10,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;s3;;s1s3;s6;s5s7;s2s8;s1s4;s7;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 1.345568 0.000000 2.268628 3.562807 0.000000 2.235889 3.553155 1.351254 0.000000 4.122532 3.685455 4.976699 5.878823 0.000000 1.457232 2.486788 1.360934 2.209171 3.698997 0.000000 2.454343 2.880636 2.575537 3.618119 2.424634 1.419526 0.000000 2.742904 2.464983 3.742802 4.536746 1.384105 2.407541 1.382989 0.000000 2.268928 1.322070 4.088063 4.458012 2.454280 2.772364 2.459178 1.470080 0.000000 1.427276 2.512834 2.230574 1.348438 5.527094 2.289000 3.619700 4.143132 3.650030 0.000000 3.439406 3.968595 2.903950 4.157858 2.740039 2.155989 1.088643 2.183129 3.477270 4.444922 0.000000 3.254964 2.058789 5.181758 5.482806 2.692172 3.870803 3.449744 2.230780 1.098440 4.557479 4.393005 0.000000 2.218340 2.898298 3.276056 2.189510 6.310027 3.330466 4.600058 4.942723 4.184322 1.077484 5.481259 4.928805 0.000000 4.763021 4.529738 5.206074 6.267041 1.003688 4.058813 2.654991 2.083775 3.376213 6.110726 2.551023 3.694517 6.980571 0.000000 4.675209 3.968771 5.822587 6.613984 1.000975 4.497440 3.332130 2.090823 2.649102 6.102331 3.736674 2.458256 6.775338 1.715096 0.000000 3.6001837 1.0776100 0.8293641 -9.99334 -9.98013 -9.97337 -9.96073 -9.93839 -1.01425 -0.94708 -0.88028 -0.79288 -0.77139 -0.71749 -0.64264 -0.60929 -0.57310 -0.54118 -0.50620 -0.48830 -0.46469 -0.44384 -0.43792 -0.40612 -0.39598 -0.36688 -0.34195 -0.27538 -0.27104 -0.25243 -0.25227 -0.19550 -0.18749 -0.09689 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15931 0.83090 0.84323 0.71376 0.98104 0.96534 1.10041 0.15092 0.16249 0.40865 1.15986 0.83019 0.90277 0.76768 0.90406 1.10861 0.86848 -0.04559 0.20132 0.26163 1.15995 0.83004 0.90565 0.78065 0.85731 1.09688 0.91152 0.00527 0.26811 0.29475 1.16000 0.83007 0.91045 0.78845 1.12148 0.88453 0.84437 0.25940 -0.01067 0.28760 1.15899 0.83143 0.81197 0.74666 0.95469 0.99381 1.22512 0.17810 0.20656 0.55583 1.17445 0.81400 0.78530 0.26811 0.94193 0.76761 0.84356 -0.05561 -0.03151 0.21667 1.17422 0.81420 0.74393 0.52429 0.89406 0.94904 0.82635 0.06921 0.16332 0.23763 1.17440 0.81420 0.76798 0.28333 0.85321 0.92677 0.79299 -0.06539 -0.16137 0.19809 1.17433 0.81419 0.76238 0.53148 0.89058 0.91605 0.80410 0.11155 0.17003 0.23033 1.17440 0.81424 0.78085 0.41202 0.76199 0.94794 0.86355 0.09947 0.11107 0.22837 0.50916 0.22509 0.51068 0.24691 0.50769 0.20821 0.49822 0.18004 0.50019 0.18590 7.8124 -1.3373 0.0005 7.9260 -49.9278 -57.6409 -60.0160 10.5503 -0.0047 0.0005 5.9338 -1.7793 -4.1545 10.5503 -0.0047 0.0005 96.6868 6.4974 -0.0236 16.3230 -19.9168 -0.0001 -7.6472 -0.7594 -0.0042 -0.0018 -1079.7195 -429.4941 -60.3209 69.8572 -0.1205 42.0799 0.0006 -0.0641 -0.0036 -226.2487 -237.2435 -85.7632 0.0033 -0.0096 -5.6067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:7,9,10,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;s3;;s1s3;s6;s5s7;s2s8;s1s4;s7;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 1.378861 0.000000 2.276932 3.605567 0.000000 2.242258 3.582704 1.427989 0.000000 4.135654 3.705594 4.988194 5.931916 0.000000 1.427292 2.499918 1.363753 2.237716 3.724616 0.000000 2.440019 2.905491 2.551012 3.646122 2.458532 1.420398 0.000000 2.751599 2.487577 3.751108 4.581667 1.388532 2.423475 1.404737 0.000000 2.280737 1.339045 4.095827 4.483250 2.444652 2.764379 2.456115 1.456787 0.000000 1.392353 2.493277 2.258141 1.350532 5.509875 2.249077 3.583583 4.121663 3.623911 0.000000 3.431084 3.997760 2.877013 4.198584 2.770248 2.172067 1.092589 2.197857 3.473184 4.421088 0.000000 3.258913 2.046885 5.186180 5.496498 2.685282 3.859984 3.452853 2.221525 1.095852 4.520864 4.395744 0.000000 2.189959 2.855032 3.312030 2.178367 6.285282 3.295564 4.567095 4.916082 4.150254 1.084787 5.461736 4.878016 0.000000 4.785662 4.565309 5.221829 6.335628 1.016135 4.098733 2.697327 2.098886 3.378118 6.107526 2.588682 3.700029 6.972757 0.000000 4.690579 3.978459 5.843016 6.665845 1.015766 4.525385 3.374467 2.102130 2.639840 6.082908 3.780172 2.444774 6.742625 1.742170 0.000000 3.5704776 1.0715118 0.8241745 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2383 LenP2D= 8975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -466.496624094221 -466.529620911308 -0.032996817087 -466.573526152366 -0.043905241058 -466.293812315138 0.279713837228 -466.598619412700 -0.304807097562 -466.622802547342 -0.024183134643 -466.624037797281 -0.001235249939 -466.624051759438 -0.000013962156 -466.624055501733 -0.000003742295 -466.624015813456 0.000039688277 -466.624015568738 0.000000244718 -466.624015907652 -0.000000338914 -466.624015921088 -0.000000013436 -466.624015929638 -0.000000008550 -466.624015930378 -0.000000000739 -466.624015930388 -0.000000000010 -466.624015930403 -0.000000000015 -466.624015930 17 4.648021885190e+02 -2.066818600987e+03 6.456471826281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19641740. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07362151e+00 -5.26147117e-01 2.08937772e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.022586094 0.021625814 0.000044888 -0.003030311 -0.024926015 0.000013266 0.028366569 0.038093466 -0.000137218 -0.035266825 -0.029025709 0.000189767 -0.007138443 -0.001562893 -0.000008561 -0.003279190 -0.022008670 0.000053932 -0.021224884 0.010803234 0.000005914 0.012808249 -0.017844869 -0.000003563 0.014176785 0.016672873 0.000033543 0.028338230 0.007729475 -0.000168114 0.002126626 0.002885139 0.000001217 -0.002824055 0.000307925 -0.000016482 -0.002526469 -0.003874299 -0.000009074 0.002768961 0.011425020 0.000002751 0.009290849 -0.010300489 -0.000002264 0.038093466 0.014347533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.630497778546 -466.630539694089 -0.000041915543 -466.630532176543 0.000007517545 -466.630541738975 -0.000009562432 -466.630541868846 -0.000000129871 -466.630541928727 -0.000000059881 -466.630541936161 -0.000000007434 -466.630541936558 -0.000000000397 -466.630541936582 -0.000000000023 -466.630541936594 -0.000000000012 -466.630541936587 0.000000000007 -466.630541937 11 4.646050509666e+02 -2.062630406400e+03 6.436942919321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19641477. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 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 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 -14.109026 -14.075506 -14.045335 -14.022306 -14.011319 -9.995918 -9.980594 -9.975130 -9.961963 -9.940923 -1.008920 -0.927440 -0.877496 -0.792543 -0.772607 -0.716756 -0.641953 -0.604278 -0.579155 -0.540193 -0.500792 -0.488217 -0.461954 -0.443729 -0.428440 -0.406702 -0.392068 -0.365577 -0.333819 -0.279208 -0.271503 -0.250847 -0.249724 -0.203083 -0.196375 -0.104070 -0.044925 -0.010740 0.026289 0.061548 0.069302 0.084473 0.089640 0.104745 0.113051 0.129659 0.149801 0.176814 0.199578 0.213388 0.232961 0.241803 0.249015 0.266281 0.284680 0.293213 0.307476 0.309100 0.313123 0.362029 0.362088 0.374213 0.379349 0.404329 0.405927 0.411608 0.424883 0.461324 0.468214 0.480518 0.507615 0.514386 0.515750 0.550360 0.580889 0.583030 0.618459 0.627909 0.653060 0.665715 0.715256 0.755663 0.780157 0.785669 0.838446 0.857661 0.888046 0.922989 0.932885 0.965775 0.975279 1.088638 1.134437 1.159143 1.269167 1.298126 1.366025 1.402059 1.437245 1.493619 22.287941 22.455517 22.523667 22.564815 22.678381 31.388344 31.448964 31.467152 31.472526 31.540391 22.043999 22.047708 22.047005 22.048393 22.047558 15.958030 15.953290 15.954265 15.953967 15.954293 1.905531 1.947083 1.899365 2.139306 1.881350 1.967711 1.720930 1.844488 1.655272 1.406440 1.762176 1.393175 1.534013 1.261055 1.523632 1.576198 1.413665 1.218584 1.448259 1.959178 1.395231 1.712791 1.889927 2.208327 1.630331 1.804707 1.846801 2.033056 1.355225 2.040953 1.499492 1.533196 2.373088 2.077641 1.761272 1.647152 1.273880 1.175756 1.669444 2.034215 2.122808 1.288697 1.515594 1.327900 1.368548 1.566086 1.933778 1.337861 1.907070 1.466636 2.570420 1.779578 2.438705 2.170891 1.455625 2.777240 2.345042 2.299684 2.001785 2.628028 2.528243 2.031519 2.664192 2.484307 2.048239 2.061969 1.968143 2.662299 2.250682 2.034260 1.924427 2.741267 2.641393 2.164178 2.256173 2.811888 2.977847 2.630318 2.918727 2.965292 2.979136 2.582795 2.995313 2.770213 3.036550 3.652438 3.708348 3.778915 3.711706 4.117958 57.413558 57.404260 57.406717 57.392237 57.388461 80.094371 80.072843 80.066960 80.053077 80.061024 4.646050509666D+02 PT341.500S 2018-02-24T17:04:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.316038 0.040984 -0.110149 -0.075678 -0.663154 0.275483 -0.396236 0.415797 -0.405006 -0.193901 0.265755 0.242404 0.284098 0.321734 0.313909 0.00000 -9.99592 -9.98059 -9.97513 -9.96196 -9.94092 -1.00892 -0.92744 -0.87750 -0.79254 -0.77261 -0.71676 -0.64195 -0.60428 -0.57915 -0.54019 -0.50079 -0.48822 -0.46195 -0.44373 -0.42844 -0.40670 -0.39207 -0.36558 -0.33382 -0.27921 -0.27150 -0.25085 -0.24972 -0.20308 -0.19638 -0.10407 -0.04492 -0.01074 0.02629 0.06155 0.06930 0.08447 0.08964 0.10474 0.11305 0.12966 0.14980 0.17681 0.19958 0.21339 0.23296 0.24180 0.24901 0.26628 0.28468 0.29321 0.30748 0.30910 0.31312 0.36203 0.36209 0.37421 0.37935 0.40433 0.40593 0.41161 0.42488 0.46132 0.46821 0.48052 0.50762 0.51439 0.51575 0.55036 0.58089 0.58303 0.61846 0.62791 0.65306 0.66572 0.71526 0.75566 0.78016 0.78567 0.83845 0.85766 0.88805 0.92299 0.93288 0.96577 0.97528 1.08864 1.13444 1.15914 1.26917 1.29813 1.36602 1.40206 1.43725 1.49362 22.28794 22.45552 22.52367 22.56482 22.67838 31.38834 31.44896 31.46715 31.47253 31.54039 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 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15930 0.83089 0.84600 0.69897 0.98502 0.96706 1.10747 0.14441 0.15060 0.40656 1.16001 0.83004 0.91219 0.79491 0.88906 1.07464 0.87128 -0.03139 0.20068 0.26795 1.16011 0.82990 0.91376 0.82092 0.84025 1.06109 0.90760 0.02240 0.27610 0.30502 1.16016 0.82994 0.91865 0.82342 1.09124 0.86392 0.83982 0.26656 0.00653 0.29544 1.15901 0.83144 0.81041 0.75805 0.94829 0.98687 1.22388 0.18017 0.21531 0.55539 1.17440 0.81403 0.78497 0.24352 0.94249 0.78155 0.84557 -0.06885 -0.03520 0.21793 1.17425 0.81420 0.74400 0.53487 0.88969 0.94442 0.81866 0.06899 0.16610 0.23860 1.17440 0.81422 0.76752 0.28427 0.84977 0.92328 0.79412 -0.06878 -0.16355 0.20114 1.17434 0.81417 0.76426 0.53206 0.88873 0.92205 0.79570 0.10711 0.16608 0.23411 1.17436 0.81422 0.78123 0.40202 0.78315 0.95238 0.85343 0.10409 0.10783 0.22032 0.50752 0.22853 0.51166 0.24409 0.50541 0.21269 0.49199 0.18411 0.49313 0.19138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.296271 0.030634 -0.137160 -0.095662 -0.668823 0.299588 -0.393773 0.423605 -0.398601 -0.193035 0.263945 0.244254 0.281905 0.323906 0.315487 0.00000 3.15308617e+00 -5.63714460e-01 -4.81134188e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0143 -1.4328 -0.0012 8.1414 -50.2419 -57.7036 -60.2081 10.5712 0.0042 0.0000 5.8093 -1.6524 -4.1569 10.5712 0.0042 0.0000 101.0271 5.8594 -0.0398 17.1396 -19.9581 -0.0112 -7.3935 -1.0696 -0.0223 -0.0017 -1091.0215 -433.1364 -60.6247 69.7625 0.0081 44.1646 0.0028 -0.0306 -0.0012 -227.4899 -239.2399 -86.5360 -0.0005 0.0112 -4.8641 0 -466.6305419 3.27E-9 1.365E-4 4.3190609,-1.2285274,-3.0905334,7.859409,0.0031495,-0.0000292 C01 [X(C5H5N5)] 3.1530862 -0.5637145 -0.0004811 @ 0.000155044 -0.000267219 -0.000105045 -0.000046331 0.000286416 -0.000014342 0.000164172 -0.000017780 -0.000131276 0.000184755 -0.000221013 0.000054750 -0.000084922 -0.000097610 -0.000006379 -0.000368336 0.000040069 0.000141048 0.000149895 -0.000115023 0.000014594 0.000007202 0.000198985 0.000010776 -0.000219863 -0.000221754 -0.000003881 -0.000071848 0.000351521 0.000036913 -0.000040532 0.000059030 -0.000004463 0.000036931 0.000058317 0.000005127 0.000049933 -0.000078818 0.000003206 0.000026182 0.000104442 -0.000000782 0.000057718 -0.000079564 -0.000000246 130.087 AuxInfo=1/0/N:7,9,10,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;s3;;s1s3;s6;s5s7;s2s8;s1s4;s7;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000256252 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.087 0 1 AuxInfo=1/0/N:7,9,10,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;s3;;s1s3;s6;s5s7;s2s8;s1s4;s7;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12202.inp" -scrdir="/scratch/" chk=000256252-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 000256252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000350 0.000131 0.002044 0.000776 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.640521e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 487.7005261283 110 260 110 35 35 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:7,9,10,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;s3;;s1s3;s6;s5s7;s2s8;s1s4;s7;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 1.378861 0.000000 2.276933 3.605567 0.000000 2.242258 3.582703 1.427989 0.000000 4.135653 3.705594 4.988194 5.931916 0.000000 1.427292 2.499918 1.363754 2.237716 3.724616 0.000000 2.440019 2.905491 2.551012 3.646122 2.458532 1.420398 0.000000 2.751599 2.487577 3.751109 4.581667 1.388532 2.423475 1.404738 0.000000 2.280737 1.339045 4.095827 4.483250 2.444652 2.764379 2.456114 1.456786 0.000000 1.392354 2.493277 2.258142 1.350533 5.509875 2.249077 3.583584 4.121663 3.623911 0.000000 3.431084 3.997760 2.877013 4.198584 2.770247 2.172067 1.092589 2.197858 3.473184 4.421088 0.000000 3.258912 2.046885 5.186180 5.496498 2.685282 3.859984 3.452852 2.221525 1.095852 4.520864 4.395744 0.000000 2.189958 2.855031 3.312030 2.178367 6.285282 3.295564 4.567094 4.916082 4.150254 1.084786 5.461736 4.878015 0.000000 4.785662 4.565309 5.221829 6.335628 1.016134 4.098733 2.697327 2.098886 3.378118 6.107526 2.588682 3.700029 6.972757 0.000000 4.690579 3.978459 5.843017 6.665845 1.015766 4.525385 3.374467 2.102130 2.639840 6.082908 3.780172 2.444774 6.742624 1.742170 0.000000 C5H5N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:7,9,10,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:s1;;s3;;s1s3;s6;s5s7;s2s8;s1s4;s7;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 3.5704774 1.0715119 0.8241745 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= 2485 NPrTT= 13105 LenC2= 2383 LenP2D= 8975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -466.508192894701 -466.535357833271 -0.027164938570 -466.568148205830 -0.032790372559 -466.343211671524 0.224936534306 -466.613122822192 -0.269911150668 -466.628948269660 -0.015825447468 -466.630501600992 -0.001553331332 -466.630545956861 -0.000044355869 -466.630555870023 -0.000009913162 -466.630557150348 -0.000001280325 -466.630543506116 0.000013644232 -466.630543475268 0.000000030848 -466.630543574529 -0.000000099262 -466.630543596308 -0.000000021779 -466.630543602371 -0.000000006063 -466.630543602785 -0.000000000414 -466.630543602812 -0.000000000026 -466.630543602819 -0.000000000008 -466.630543603 18 4.646050311738e+02 -2.062630360687e+03 6.436942597816e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19641657. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19633347. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.47D-15 2.08D-09 XBig12= 4.75D+02 1.35D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 1.29D+02 2.31D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 7.94D-01 1.21D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 8.58D-04 3.31D-03. 39 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 1.57D-07 6.35D-05. 9 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 1.48D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 1.22D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 230 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.379 2.441 86.789 -0.006 0.002 36.606 332.325 31.884 211.639 -0.008 0.008 54.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT309.800S 2018-02-24T17:05:33.000+01:00 -14.10903 -14.07551 -14.04534 -14.02231 -14.01132 -9.99592 -9.98059 -9.97513 -9.96197 -9.94092 -1.00892 -0.92744 -0.87750 -0.79254 -0.77261 -0.71676 -0.64195 -0.60428 -0.57916 -0.54019 -0.50079 -0.48822 -0.46195 -0.44373 -0.42844 -0.40670 -0.39207 -0.36558 -0.33382 -0.27921 -0.27150 -0.25085 -0.24972 -0.20308 -0.19638 -0.10407 -0.04493 -0.01074 0.02629 0.06155 0.06930 0.08447 0.08964 0.10474 0.11305 0.12966 0.14980 0.17683 0.19958 0.21339 0.23296 0.24179 0.24902 0.26627 0.28468 0.29321 0.30748 0.30910 0.31312 0.36203 0.36209 0.37420 0.37935 0.40433 0.40593 0.41161 0.42488 0.46131 0.46821 0.48052 0.50760 0.51438 0.51574 0.55036 0.58089 0.58303 0.61846 0.62791 0.65307 0.66572 0.71524 0.75566 0.78015 0.78566 0.83843 0.85765 0.88805 0.92298 0.93288 0.96577 0.97528 1.08864 1.13443 1.15915 1.26917 1.29813 1.36602 1.40206 1.43724 1.49361 22.28794 22.45551 22.52367 22.56481 22.67838 31.38834 31.44896 31.46715 31.47252 31.54039 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.296261 0.030648 -0.137151 -0.095676 -0.668854 0.299586 -0.393767 0.423659 -0.398642 -0.193053 0.263947 0.244252 0.281909 0.323913 0.315491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N C C C C C -0.296261 0.030648 -0.137151 -0.095676 -0.029450 0.299586 -0.129820 0.423659 -0.154390 0.088856 0.00000 3.13558649e+00 6.54216342e-01 4.80752662e-04 1.42378842e+02 2.44075687e+00 8.67890663e+01 -5.61700402e-03 2.31224654e-03 3.66059712e+01 -0.0009 -0.0007 -0.0005 0.9677 1.7598 10.3811 131.5413 226.3079 307.1251 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 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 131.5411 226.3071 307.1250 331.3880 360.3492 413.7379 435.8664 440.9778 476.9494 624.0444 624.2424 650.9252 711.5920 722.1597 761.2693 819.0919 842.4690 875.6409 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