Gaussian 09 GINC-KIMIK2028 CBGUSER 000245202 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08979999999997 0 1 AuxInfo=1/0/N:10,8,9,11,7,12,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s7;s3s5;s9;s1s6s8;s2s4s10;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-351.inp" -scrdir="/scratch/" chk=000245202.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 7 9 15 7 12 9 17 18 11 19 20 8 11 13 14 10 12 16 1.2258 1.208 1.4283 1.4146 1.034 1.2989 1.46 1.4047 1.0098 1.0127 1.3842 1.0054 1.0114 1.5072 1.515 1.1191 1.1191 1.37 1.4568 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 9 9 17 11 11 19 3 3 4 7 7 7 11 11 13 3 3 5 9 9 12 1 1 6 2 2 4 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 15 15 12 17 18 18 19 20 20 4 8 8 11 13 14 13 14 14 5 10 10 12 16 16 6 8 8 4 10 10 117.8314 120.2237 121.9052 121.6807 119.2045 116.7367 113.6989 123.5958 119.6128 116.4257 123.3555 115.987 120.6396 113.5076 108.8839 108.1693 108.7496 113.0766 103.963 116.3398 119.9703 123.6055 122.128 122.3209 115.5471 120.2258 122.8721 116.8673 118.4269 126.5404 115.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 15 7 7 15 15 12 12 7 7 17 17 18 18 19 19 20 20 3 3 3 4 4 4 7 7 13 13 14 14 3 3 5 5 9 9 16 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 9 9 9 9 7 7 12 12 9 9 9 9 11 11 11 11 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 4 8 4 8 5 10 5 10 3 8 2 10 3 10 3 10 1 8 1 8 11 13 14 11 13 14 1 6 1 6 1 6 12 16 12 16 2 4 2 4 -0.559 177.9068 177.1911 -4.3432 -176.4318 0.3471 5.8583 -177.3628 0.6231 -177.774 179.9884 -0.4526 -25.4063 157.9443 -168.2676 15.0829 175.1079 -6.9754 2.3061 -179.7772 42.3812 -78.9008 168.7242 -139.1083 99.6098 -12.7652 -48.3963 133.7469 72.9609 -104.8959 -172.1032 10.04 -0.2322 -179.4753 176.3015 -2.9417 179.7776 0.2604 -0.9313 179.5515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3656 LenP2D= 12914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.93D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00860 0.00985 0.01148 0.01343 0.01435 0.01761 0.01812 0.01865 0.01910 0.01999 0.02068 0.03210 0.04205 0.04871 0.05073 0.06501 0.10389 0.14621 0.15321 0.15670 0.15999 0.16003 0.16043 0.16083 0.22749 0.23415 0.23532 0.24026 0.24868 0.25005 0.25572 0.26345 0.29547 0.31163 0.31674 0.31939 0.35270 0.35416 0.37376 0.39314 0.42164 0.42643 0.44122 0.45562 0.45896 0.46360 0.47346 0.48270 0.49465 0.58876 0.65035 0.79633 0.96771 RFO step: Lambda=-5.47846224D-06. 1 2 3 0.00248629 0.00000724 0.00000000 0.00004309 0.00004261 0.00004261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.41666 2.39429 2.63736 2.63777 1.96535 2.48371 2.75660 2.61861 1.92135 1.91910 2.59468 1.92487 1.92943 2.88773 2.89686 2.09623 2.08043 2.62806 2.76538 2.06564 2.08580 2.01977 2.17067 2.07531 2.12893 2.08363 2.07019 2.12978 2.07211 2.08105 2.18273 2.02406 2.07568 2.01027 1.88491 1.86341 1.86593 1.96605 1.86713 2.02956 2.06992 2.18370 2.12122 2.10662 2.05534 2.11924 2.13641 2.02703 2.09059 2.16128 2.03124 0.00527 3.10558 3.02600 -0.15688 3.12293 -0.01661 0.11332 -3.02622 0.00814 -3.09105 -3.13857 -0.00956 0.04880 -3.09500 -3.12499 0.01440 3.10766 -0.06740 -0.01036 3.09776 0.60113 -1.48253 2.79802 -2.57907 1.62045 -0.38218 -0.71267 2.46276 1.38146 -1.72630 -2.85570 0.31973 0.01474 -3.13005 -3.12460 0.01379 3.12662 -0.00183 -0.01186 -3.14031 -0.00021 -0.00006 0.00004 0.00015 0.00010 0.00011 -0.00013 -0.00014 -0.00023 -0.00017 -0.00014 -0.00013 -0.00015 -0.00004 0.00006 0.00001 0.00010 -0.00006 -0.00029 -0.00010 -0.00006 -0.00001 0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 -0.00009 0.00016 -0.00007 0.00023 0.00004 -0.00016 -0.00017 0.00001 0.00005 0.00006 0.00004 -0.00010 -0.00002 0.00001 0.00001 -0.00017 0.00008 0.00009 -0.00016 0.00005 0.00011 -0.00011 -0.00008 -0.00012 -0.00010 0.00007 0.00007 0.00010 0.00010 -0.00010 -0.00013 -0.00039 0.00031 -0.00008 -0.00008 0.00003 0.00003 -0.00008 0.00003 -0.00004 0.00007 -0.00011 -0.00007 -0.00006 -0.00008 -0.00004 -0.00004 -0.00003 -0.00013 0.00005 -0.00006 0.00000 -0.00011 0.00016 0.00010 0.00016 0.00010 0.00038 -0.00035 0.00044 -0.00029 -0.00009 -0.00016 0.00022 0.00002 0.00003 -0.00002 -0.00018 -0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00010 0.00033 -0.00029 -0.00001 0.00003 -0.00009 0.00020 0.00006 0.00017 0.00028 -0.00037 -0.00006 -0.00024 -0.00021 -0.00022 0.00011 -0.00002 -0.00010 -0.00004 0.00044 -0.00032 0.00021 -0.00013 0.00012 -0.00020 0.00011 -0.00015 0.00009 -0.00022 0.00013 0.00011 0.00004 -0.00015 0.00012 -0.00035 0.00036 0.00012 -0.00016 0.00008 -0.00247 -0.00015 -0.00191 0.00041 0.00094 0.00202 0.00027 0.00135 0.00003 -0.00238 -0.00808 0.00259 -0.00393 -0.00510 -0.00247 -0.00364 -0.00241 0.00164 -0.00201 0.00204 -0.00145 -0.00124 -0.00106 0.00074 0.00094 0.00112 -0.00169 -0.00578 -0.00186 -0.00595 -0.00211 -0.00620 0.00068 -0.00035 0.00187 0.00084 0.00818 -0.00297 0.00918 -0.00197 -0.00001 0.00017 -0.00022 0.00016 0.00014 0.00009 0.00006 0.00002 -0.00022 -0.00022 -0.00015 -0.00019 -0.00034 -0.00053 0.00051 0.00006 0.00015 0.00006 -0.00075 -0.00025 -0.00034 -0.00037 0.00067 0.00007 0.00006 0.00002 -0.00001 -0.00034 0.00021 0.00013 -0.00003 -0.00040 0.00032 -0.00007 0.00042 -0.00041 -0.00016 -0.00018 0.00049 0.00002 0.00041 -0.00043 -0.00028 -0.00002 0.00030 -0.00046 0.00059 -0.00014 -0.00051 0.00036 0.00018 0.00027 -0.00301 -0.00003 -0.00331 0.00167 -0.00047 0.00209 -0.00006 -0.00179 0.00160 0.00123 0.00332 0.00181 0.00412 0.00434 0.00665 0.00035 -0.00018 0.00055 0.00002 -0.00093 -0.00099 -0.00155 -0.00401 -0.00407 -0.00462 0.00178 0.00234 0.00216 0.00272 0.00255 0.00311 0.00226 0.00237 -0.00010 0.00001 -0.00145 -0.00364 -0.00156 -0.00375 -0.00010 0.00001 0.00001 0.00018 0.00017 0.00008 -0.00012 -0.00004 -0.00023 -0.00020 -0.00019 -0.00019 -0.00024 -0.00019 0.00022 0.00005 0.00018 -0.00002 -0.00056 -0.00019 -0.00017 -0.00009 0.00029 0.00000 0.00006 0.00004 0.00000 -0.00024 0.00019 0.00003 -0.00008 0.00004 0.00001 0.00015 0.00030 -0.00029 -0.00036 -0.00008 0.00033 0.00011 0.00019 -0.00030 -0.00018 0.00002 0.00016 -0.00034 0.00023 0.00021 -0.00038 0.00021 0.00025 -0.00220 -0.00316 -0.00195 -0.00290 0.00261 0.00154 0.00236 0.00129 -0.00176 -0.00078 -0.00684 0.00592 -0.00212 -0.00097 0.00186 0.00301 -0.00205 0.00146 -0.00145 0.00206 -0.00238 -0.00223 -0.00261 -0.00327 -0.00312 -0.00351 0.00009 -0.00345 0.00030 -0.00323 0.00044 -0.00310 0.00294 0.00203 0.00177 0.00085 0.00673 -0.00660 0.00762 -0.00571 2.41656 2.39430 2.63737 2.63796 1.96552 2.48378 2.75649 2.61858 1.92111 1.91890 2.59449 1.92468 1.92919 2.88754 2.89708 2.09627 2.08060 2.62803 2.76482 2.06545 2.08563 2.01968 2.17096 2.07532 2.12898 2.08367 2.07020 2.12955 2.07231 2.08108 2.18265 2.02410 2.07568 2.01041 1.88521 1.86311 1.86557 1.96597 1.86746 2.02967 2.07012 2.18340 2.12104 2.10664 2.05550 2.11890 2.13664 2.02724 2.09021 2.16149 2.03149 0.00307 3.10242 3.02405 -0.15978 3.12554 -0.01507 0.11568 -3.02493 0.00638 -3.09183 3.13777 -0.00365 0.04668 -3.09597 -3.12313 0.01741 3.10561 -0.06594 -0.01182 3.09981 0.59875 -1.48476 2.79541 -2.58234 1.61733 -0.38568 -0.71258 2.45931 1.38176 -1.72953 -2.85526 0.31663 0.01768 -3.12803 -3.12283 0.01465 3.13335 -0.00843 -0.00425 3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000137 0.009388 0.002487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076548e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 7 9 15 7 12 9 17 18 11 19 20 8 11 13 14 10 12 16 1.2788 1.267 1.3956 1.3958 1.04 1.3143 1.4587 1.3857 1.0167 1.0155 1.373 1.0186 1.021 1.5281 1.533 1.1093 1.1009 1.3907 1.4634 1.0931 -DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 7 7 9 7 9 9 17 11 11 19 3 3 4 7 7 7 11 11 13 3 3 5 9 9 12 1 1 6 2 2 4 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 15 15 12 17 18 18 19 20 20 4 8 8 11 13 14 13 14 14 5 10 10 12 16 16 6 8 8 4 10 10 119.5075 115.7244 124.3701 118.9068 121.9785 119.3833 118.6132 122.0277 118.7234 119.2354 125.0612 115.9704 118.9274 115.1798 107.9973 106.7652 106.91 112.6462 106.9786 116.2851 118.598 125.1169 121.5368 120.7005 117.7624 121.4234 122.4073 116.1402 119.7821 123.8322 116.3815 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D33 D34 D35 D36 D37 D38 D39 9 9 15 15 7 7 15 15 12 12 7 7 17 17 18 18 19 19 20 20 3 3 3 4 4 4 7 7 13 13 14 14 3 3 5 5 9 9 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 9 9 9 9 7 7 12 12 9 9 9 9 11 11 11 11 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 4 8 4 8 5 10 5 10 3 8 2 10 3 10 3 10 1 8 1 8 11 13 14 11 13 14 1 6 1 6 1 6 12 16 12 16 2 4 2 0.3021 177.9367 173.377 -8.9884 178.9306 -0.9518 6.4926 -173.3898 0.4664 -177.104 180.1732 -0.5478 2.7959 -177.3303 -179.0487 0.825 178.056 -3.8618 -0.5938 177.4883 34.4422 -84.9429 160.315 -147.7699 92.845 -21.8971 -40.8329 141.1056 79.1519 -98.9096 -163.6193 18.3191 0.8446 -179.3387 -179.0264 0.7902 179.142 -0.1046 -0.6798 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,8,9,11,7,12,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s7;s3s5;s9;s1s6s8;s2s4s10;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.340487 0.000000 2.721437 4.057074 0.000000 4.217482 2.295613 2.401512 0.000000 4.520387 4.822415 2.395301 4.207912 0.000000 2.264249 6.725522 4.213593 4.538506 6.384809 0.000000 2.969466 3.475893 1.428301 1.298890 3.697184 3.648623 0.000000 2.411215 4.735192 2.489653 2.440152 4.882161 2.471178 1.507237 0.000000 4.015761 3.602335 1.414602 2.807846 1.404667 5.534716 2.434697 3.787596 0.000000 5.055984 2.382669 2.411268 2.460421 2.445431 6.197796 2.766877 4.271940 1.369988 0.000000 1.225809 5.874894 2.904582 3.635768 5.098726 1.384169 2.527603 1.515042 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13240 0.85932 0.96531 0.83884 1.24518 1.06198 1.11661 0.43626 0.22500 0.38698 1.13242 0.85925 0.97259 0.82538 1.24636 1.12129 1.04839 0.36882 0.24993 0.36796 1.15914 0.83115 0.82391 0.75356 0.98286 1.00292 1.12991 0.15922 0.19349 0.41862 1.15975 0.83028 0.88889 0.72685 0.96805 1.07780 0.88986 0.01140 0.17288 0.28625 1.15912 0.83127 0.82302 0.76193 0.99465 0.97388 1.17017 0.20781 0.21253 0.49979 1.15913 0.83128 0.82964 0.71716 1.00660 1.01776 1.12215 0.25017 0.23776 0.44269 1.17446 0.81420 0.77839 0.28888 0.90401 0.83746 0.79180 -0.05565 0.12854 0.17978 1.17417 0.81416 0.72377 0.68956 0.87242 0.93688 0.90836 0.11194 0.20665 0.17352 1.17446 0.81418 0.77800 0.18725 0.83148 0.89402 0.80545 -0.02599 -0.01760 0.16421 1.17420 0.81425 0.74010 0.49500 0.92641 0.88371 0.87506 0.21222 0.03892 0.28168 1.17454 0.81415 0.79497 0.22244 0.84464 0.85827 0.78618 0.05990 0.05049 0.12779 1.17447 0.81407 0.79235 0.25371 0.84312 0.90783 0.77465 0.14287 0.12267 0.17820 0.49680 0.23408 0.49899 0.23707 0.46916 0.17786 0.51089 0.24864 0.50001 0.19583 0.49673 0.18515 0.49739 0.17648 0.49144 0.17030 4.7968 -5.5088 -1.6709 7.4932 -52.4216 -79.6496 -67.7099 21.7254 6.5327 1.8048 14.1721 -13.0559 -1.1162 21.7254 6.5327 1.8048 80.9332 -14.5056 -38.6628 8.8800 -3.3517 -41.6205 3.8702 6.0658 -35.0111 -6.3122 -1493.6054 -863.8096 -182.4231 270.0359 -64.4174 255.2943 -45.6419 -43.3227 -69.5644 -516.8218 -342.6862 -163.5298 17.8710 30.4915 43.6557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,8,9,11,7,12,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s7;s3s5;s9;s1s6s8;s2s4s10;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.457846 0.000000 2.690124 4.090928 0.000000 4.292671 2.359921 2.404718 0.000000 4.350137 4.869560 2.362561 4.222026 0.000000 2.313356 6.962605 4.217353 4.670159 6.302084 0.000000 3.007812 3.532746 1.395632 1.314321 3.648253 3.722668 0.000000 2.467121 4.810119 2.480076 2.450625 4.838240 2.467758 1.528120 0.000000 3.948445 3.659958 1.395848 2.841559 1.385711 5.554240 2.411472 3.778087 0.000000 5.049358 2.410673 2.396002 2.483228 2.464020 6.292447 2.749008 4.274632 1.390707 0.000000 1.278844 6.033660 2.901766 3.725317 5.010160 1.373046 2.584261 1.532953 4.269728 5.097409 0.000000 5.248306 1.267003 2.824399 1.458732 3.793296 5.968013 2.389325 3.800114 2.490875 1.463374 4.930549 0.000000 2.883985 5.233192 2.935016 2.973179 5.186855 3.017470 2.147819 1.109276 4.193326 4.709097 2.137678 4.258884 0.000000 3.359212 4.764117 3.348449 2.518265 5.693407 2.595479 2.125489 1.100914 4.519110 4.753778 2.204900 3.968972 1.776438 0.000000 1.833712 5.120396 1.040016 3.287624 2.627463 3.763242 2.071095 2.560043 2.160811 3.365360 2.431104 3.855783 2.956241 3.566280 0.000000 6.034816 2.679344 3.396659 3.469814 2.752763 7.355808 3.841636 5.367517 2.163600 1.093092 6.160706 2.196934 5.775718 5.823922 4.298296 0.000000 3.923699 5.748174 2.572408 4.783682 1.016732 6.071096 3.963878 4.900867 2.108613 3.379206 4.799648 4.599335 5.193245 5.856312 2.417869 3.763003 0.000000 5.353771 5.050828 3.290074 4.855981 1.015542 7.280652 4.481004 5.767227 2.081454 2.695891 6.002123 4.147510 6.115038 6.568943 3.638751 2.561990 1.747575 0.000000 3.236757 6.931193 4.748927 4.690873 6.959435 1.018598 3.975076 2.639897 6.062627 6.616117 2.099099 6.069369 3.169381 2.335990 4.474349 7.687968 6.837670 7.915368 0.000000 2.538053 7.849965 4.851180 5.584451 6.734127 1.021010 4.567957 3.406540 6.154224 7.010484 2.067648 6.817545 3.900062 3.612592 4.235715 8.045641 6.378220 7.711530 1.759509 0.000000 1.5461205 0.6037377 0.4455252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3652 LenP2D= 12901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.87D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -601.847687196688 -601.803312778451 0.044374418237 -601.713300157614 0.090012620837 -601.743371084959 -0.030070927345 -602.153772852219 -0.410401767260 -602.161707146487 -0.007934294268 -602.172225331689 -0.010518185202 -602.174160239947 -0.001934908258 -602.174281623731 -0.000121383784 -602.174295949384 -0.000014325653 -602.174299460127 -0.000003510743 -602.174273440518 0.000026019609 -602.174272740132 0.000000700386 -602.174273650301 -0.000000910169 -602.174273643847 0.000000006454 -602.174273659064 -0.000000015217 -602.174273660495 -0.000000001431 -602.174273660596 -0.000000000101 -602.174273660590 0.000000000006 -602.174273660604 -0.000000000014 -602.174273661 20 5.999086478532e+02 -2.768103633822e+03 8.861280813846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88720939e+00 -2.16732998e+00 -6.57363230e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020143843 -0.063472082 -0.017779642 -0.045022046 0.069905191 0.001399394 -0.013446580 0.009180591 0.001495900 0.004017099 0.009596607 0.003448338 0.005664133 0.010977675 -0.001506261 -0.005050644 0.002173468 0.001501840 -0.009895576 -0.022420081 -0.008655639 0.008130768 0.016569632 0.016439669 0.012996772 -0.020464284 0.002697602 -0.007092757 0.013600060 0.001211015 0.029621829 0.047709105 0.012008809 0.044574921 -0.062520602 -0.000569091 -0.000042873 -0.002097529 -0.006738687 -0.005382420 -0.009129843 -0.004598015 0.002959738 0.006551657 -0.000059267 -0.004946876 -0.003831925 -0.002451264 0.008043267 -0.007797712 0.000149683 -0.007491741 0.001570469 0.000905654 -0.000121675 0.012072612 0.005137914 0.002628505 -0.008173009 -0.004037953 0.069905191 0.020116474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -602.187757633319 -602.187926758161 -0.000169124842 -602.187926066193 0.000000691968 -602.187927211450 -0.000001145256 -602.187939640821 -0.000012429371 -602.187939444660 0.000000196161 -602.187939754973 -0.000000310313 -602.187939809012 -0.000000054039 -602.187939830867 -0.000000021854 -602.187939831814 -0.000000000947 -602.187939831842 -0.000000000028 -602.187939831860 -0.000000000018 -602.187939831862 -0.000000000003 -602.187939832 13 5.994931129808e+02 -2.760881899069e+03 8.827943019344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773890 -18.699115 -14.059856 -14.051598 -14.035319 -13.982954 -10.046558 -10.006364 -9.995110 -9.971388 -9.943019 -9.892177 -0.984960 -0.932947 -0.901122 -0.866042 -0.858398 -0.801793 -0.732231 -0.686333 -0.605419 -0.585204 -0.565113 -0.526123 -0.525072 -0.502405 -0.478283 -0.448881 -0.439383 -0.431098 -0.406845 -0.387858 -0.385426 -0.366510 -0.362671 -0.323403 -0.314944 -0.294759 -0.267716 -0.247914 -0.223781 -0.211248 -0.180777 -0.168056 -0.061846 -0.046942 -0.028748 0.025520 0.037686 0.068131 0.081900 0.088396 0.099976 0.109282 0.122934 0.137622 0.152083 0.159438 0.173310 0.175469 0.204067 0.210409 0.224691 0.249558 0.253840 0.258514 0.280030 0.296909 0.305645 0.322119 0.334551 0.348289 0.350877 0.359268 0.372641 0.375609 0.380645 0.393897 0.417340 0.426816 0.430972 0.447288 0.452615 0.467857 0.475411 0.494954 0.514751 0.517028 0.537656 0.568214 0.570117 0.613475 0.638007 0.668580 0.683829 0.729529 0.743247 0.761078 0.781762 0.805099 0.811154 0.827299 0.836215 0.852677 0.883040 0.888320 0.909559 0.933482 0.944036 0.974265 1.006889 1.017096 1.053810 1.081555 1.116480 1.168863 1.251391 1.285264 1.325346 1.348936 1.408511 1.483759 1.630473 1.736303 22.321899 22.395296 22.473179 22.514720 22.611187 22.685895 31.410245 31.436988 31.498071 31.554306 41.507434 41.601974 29.117848 29.117595 22.045749 22.043570 22.046668 22.045030 15.959402 15.958640 15.957069 15.958028 15.954444 15.954114 2.454772 1.908337 2.486539 2.146699 1.982303 2.159052 1.587871 1.708703 1.670106 1.781947 1.709398 1.402919 1.492894 1.473873 1.605007 1.672528 1.280613 1.666145 1.527654 1.411056 1.669287 1.661923 1.479320 1.456857 2.371396 1.512519 2.018915 2.346049 1.802378 1.990160 1.783623 2.367555 2.098556 1.890472 2.027100 1.344557 1.297081 1.382926 1.337268 2.050454 1.605420 1.590761 1.780858 1.739809 1.575004 1.510915 1.365465 1.535856 1.956813 1.202090 1.737412 1.753587 1.784602 1.549350 1.305002 1.402684 1.423997 1.891024 1.785280 1.571467 1.791816 1.812791 1.979495 2.153996 1.967530 2.535099 1.648444 2.104091 2.581548 3.017681 2.839912 2.507681 2.157458 2.051143 2.016397 2.169547 2.438323 2.170999 3.491695 2.576639 2.217961 2.209715 2.138447 2.667333 2.828165 2.563609 2.365622 2.642758 2.772637 2.613086 2.667445 2.927798 3.020332 3.091296 2.814014 2.858412 2.893018 2.833981 2.851272 2.890284 2.627007 2.615352 2.750156 2.898470 2.972227 2.702821 3.402956 3.230198 3.944991 3.981996 5.118761 5.194169 57.406576 57.406562 57.401539 57.397798 57.386570 57.390577 80.073609 80.073109 80.073569 80.069910 105.846292 105.843568 5.994931129808D+02 PT1066.400S 2018-01-22T17:29:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.267894 -0.192395 -0.454788 -0.012008 -0.634175 -0.614334 0.158128 -0.611449 0.394551 -0.441537 0.266645 -0.003934 0.269119 0.263942 0.352982 0.240479 0.304161 0.318120 0.326130 0.338259 0.00000 -13.98295 -10.04656 -10.00636 -9.99511 -9.97139 -9.94302 -9.89218 -0.98496 -0.93295 -0.90112 -0.86604 -0.85840 -0.80179 -0.73223 -0.68633 -0.60542 -0.58520 -0.56511 -0.52612 -0.52507 -0.50240 -0.47828 -0.44888 -0.43938 -0.43110 -0.40684 -0.38786 -0.38543 -0.36651 -0.36267 -0.32340 -0.31494 -0.29476 -0.26772 -0.24791 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77389 -18.69912 -14.05986 -14.05160 -14.03532 -13.98295 -10.04656 -10.00636 -9.99511 -9.97139 -9.94302 -9.89218 -0.98496 -0.93295 -0.90112 -0.86604 -0.85840 -0.80179 -0.73223 -0.68633 -0.60542 -0.58520 -0.56511 -0.52612 -0.52507 -0.50240 -0.47828 -0.44888 -0.43938 -0.43110 -0.40684 -0.38786 -0.38543 -0.36651 -0.36267 -0.32340 -0.31494 -0.29476 -0.26772 -0.24791 -0.22378 -0.21125 -0.18078 -0.16806 -0.06185 -0.04694 -0.02875 0.02552 0.03769 0.06813 0.08190 0.08840 0.09998 0.10928 0.12293 0.13762 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0.82633 0.73751 0.99250 1.02170 1.12332 0.14345 0.19331 0.40808 1.15980 0.83024 0.89093 0.74352 0.95834 1.06377 0.89597 -0.00303 0.17480 0.29266 1.15901 0.83143 0.81198 0.74228 1.00464 0.96636 1.19309 0.24163 0.20511 0.50749 1.15914 0.83128 0.82929 0.72364 0.99129 1.01902 1.12952 0.21617 0.25030 0.45142 1.17444 0.81423 0.77653 0.29338 0.90045 0.84411 0.79272 -0.05487 0.12726 0.18801 1.17419 0.81416 0.72536 0.68389 0.86812 0.93162 0.91316 0.11575 0.18685 0.18802 1.17444 0.81421 0.77797 0.17148 0.84197 0.89123 0.80392 -0.01995 -0.00753 0.15102 1.17423 0.81427 0.73949 0.50609 0.92043 0.87306 0.87218 0.20570 0.05277 0.27779 1.17462 0.81417 0.79420 0.24251 0.84702 0.84707 0.76000 0.04830 0.05150 0.13724 1.17455 0.81411 0.79043 0.28168 0.83455 0.88712 0.76547 0.12992 0.12398 0.19384 0.50087 0.22165 0.50552 0.22986 0.46205 0.17575 0.50805 0.25596 0.49133 0.18766 0.49048 0.17806 0.48933 0.17537 0.48497 0.16923 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.313369 -0.248492 -0.436444 -0.007024 -0.663025 -0.601079 0.143752 -0.601117 0.401237 -0.436013 0.283362 0.004349 0.277479 0.264617 0.362202 0.235992 0.321006 0.331462 0.335300 0.345803 0.00000 2.34442837e+00 -2.51626174e+00 -5.09351822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9589 -6.3957 -1.2946 8.8369 -49.8805 -79.2074 -70.1983 24.3589 7.0279 -0.7121 16.5482 -12.7787 -3.7695 24.3589 7.0279 -0.7121 109.0934 -26.0253 -37.4428 8.2647 -20.7661 -36.1379 7.0550 7.2397 -33.6617 0.7455 -1442.6216 -849.1178 -189.6267 306.3528 -27.9508 311.8468 -84.4349 -36.7519 -96.5481 -514.7363 -362.6637 -176.3647 -0.1191 30.1936 50.7987 0 -602.1879398 2.42E-9 2.757E-4 12.3031839,-9.500626,-2.8025579,18.1102424,5.2250725,-0.5294142 C01 [X(C6H8N4O2)] 2.3444284 -2.5162617 -0.5093518 @ 0.000129018 0.000203727 -0.000039888 -0.000036080 -0.000158802 0.000592897 -0.000051258 -0.000053373 0.000137957 -0.000302791 0.000061172 0.000414395 -0.000064230 -0.000095297 0.000098654 -0.000026671 -0.000111104 -0.000166685 0.000148878 -0.000057178 0.000171106 -0.000245078 -0.000021702 -0.000118463 -0.000134960 -0.000025027 0.000004247 -0.000137762 0.000061882 0.000476819 0.000174134 -0.000232645 0.000382849 0.000339661 0.000078492 -0.001668646 0.000053724 -0.000035553 -0.000002264 0.000003391 0.000099308 -0.000045858 0.000141963 0.000032908 -0.000221854 0.000086200 0.000000059 0.000050621 -0.000117409 0.000206914 -0.000084478 0.000169785 0.000039064 0.000013366 -0.000049403 -0.000110555 -0.000055940 -0.000081114 0.000117707 0.000061165 160.08979999999997 AuxInfo=1/0/N:10,8,9,11,7,12,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s7;s3s5;s9;s1s6s8;s2s4s10;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000245202 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:10,8,9,11,7,12,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s7;s3s5;s9;s1s6s8;s2s4s10;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1006.inp" -scrdir="/scratch/" chk=000245202-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 000245202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001681 0.000283 0.011778 0.004100 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.172087e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.4065384510 136 320 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,8,9,11,7,12,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s7;s3s5;s9;s1s6s8;s2s4s10;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.457845 0.000000 2.690124 4.090928 0.000000 4.292671 2.359920 2.404719 0.000000 4.350137 4.869560 2.362561 4.222027 0.000000 2.313356 6.962604 4.217353 4.670159 6.302084 0.000000 3.007812 3.532746 1.395632 1.314322 3.648252 3.722668 0.000000 2.467121 4.810120 2.480077 2.450625 4.838240 2.467758 1.528120 0.000000 3.948446 3.659958 1.395848 2.841560 1.385711 5.554240 2.411472 3.778088 0.000000 5.049358 2.410673 2.396002 2.483228 2.464020 6.292447 2.749008 4.274632 1.390707 0.000000 1.278844 6.033660 2.901766 3.725316 5.010159 1.373047 2.584260 1.532952 4.269728 5.097408 0.000000 5.248306 1.267003 2.824399 1.458732 3.793296 5.968012 2.389325 3.800114 2.490875 1.463374 4.930548 0.000000 2.883984 5.233191 2.935015 2.973178 5.186855 3.017470 2.147818 1.109276 4.193325 4.709096 2.137677 4.258883 0.000000 3.359212 4.764118 3.348450 2.518266 5.693407 2.595478 2.125489 1.100914 4.519111 4.753778 2.204899 3.968972 1.776437 0.000000 1.833712 5.120395 1.040016 3.287624 2.627463 3.763242 2.071094 2.560042 2.160811 3.365360 2.431103 3.855783 2.956241 3.566280 0.000000 6.034816 2.679344 3.396659 3.469814 2.752763 7.355808 3.841636 5.367517 2.163599 1.093092 6.160705 2.196934 5.775717 5.823922 4.298295 0.000000 3.923699 5.748174 2.572408 4.783683 1.016733 6.071096 3.963878 4.900868 2.108613 3.379206 4.799648 4.599335 5.193245 5.856313 2.417870 3.763003 0.000000 5.353771 5.050829 3.290074 4.855982 1.015542 7.280653 4.481003 5.767227 2.081454 2.695891 6.002123 4.147510 6.115038 6.568944 3.638751 2.561990 1.747575 0.000000 3.236757 6.931194 4.748928 4.690873 6.959435 1.018597 3.975076 2.639896 6.062627 6.616118 2.099099 6.069369 3.169381 2.335990 4.474349 7.687968 6.837670 7.915369 0.000000 2.538054 7.849965 4.851181 5.584452 6.734128 1.021011 4.567957 3.406540 6.154224 7.010484 2.067649 6.817545 3.900062 3.612592 4.235715 8.045642 6.378221 7.711531 1.759508 0.000000 C6H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,8,9,11,7,12,5,6,3,4,1,2/CRV:1.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s7;s3s5;s9;s1s6s8;s2s4s10;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.5461204 0.6037377 0.4455252 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3652 LenP2D= 12901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.87D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -601.858283994308 -601.800811720045 0.057472274262 -601.636786078816 0.164025641229 -601.773851300364 -0.137065221548 -602.151273957269 -0.377422656905 -602.168546245204 -0.017272287935 -602.185615098068 -0.017068852864 -602.187714303104 -0.002099205035 -602.187872496700 -0.000158193596 -602.187911000386 -0.000038503687 -602.187916232543 -0.000005232157 -602.187919367664 -0.000003135121 -602.187927746560 -0.000008378896 -602.187927208686 0.000000537875 -602.187927933682 -0.000000724996 -602.187927932488 0.000000001194 -602.187927947228 -0.000000014740 -602.187927948578 -0.000000001351 -602.187927948630 -0.000000000052 -602.187927948652 -0.000000000021 -602.187927949 20 5.994931887076e+02 -2.760882131457e+03 8.827944763502e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 2.85D+02 7.98D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 9.63D+01 2.21D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 3.15D-01 7.96D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 2.24D-04 1.73D-03. 47 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 4.38D-08 2.07D-05. 8 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 5.77D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 9.70D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.210 -5.380 119.956 -1.891 1.192 50.647 226.485 -51.019 284.476 -9.830 12.126 78.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.600S 2018-01-22T17:32:44.000+01:00 -18.77388 -18.69911 -14.05986 -14.05160 -14.03531 -13.98295 -10.04656 -10.00636 -9.99511 -9.97138 -9.94302 -9.89217 -0.98496 -0.93295 -0.90112 -0.86604 -0.85839 -0.80179 -0.73223 -0.68633 -0.60542 -0.58520 -0.56511 -0.52612 -0.52507 -0.50240 -0.47828 -0.44888 -0.43938 -0.43109 -0.40684 -0.38785 -0.38542 -0.36651 -0.36267 -0.32340 -0.31494 -0.29476 -0.26771 -0.24791 -0.22378 -0.21124 -0.18077 -0.16806 -0.06184 -0.04694 -0.02874 0.02552 0.03769 0.06813 0.08191 0.08840 0.09999 0.10929 0.12294 0.13762 0.15210 0.15945 0.17334 0.17548 0.20408 0.21044 0.22474 0.24963 0.25388 0.25853 0.28012 0.29690 0.30571 0.32213 0.33458 0.34833 0.35090 0.35927 0.37267 0.37562 0.38070 0.39392 0.41734 0.42684 0.43099 0.44728 0.45261 0.46788 0.47541 0.49495 0.51473 0.51701 0.53766 0.56824 0.57012 0.61351 0.63805 0.66862 0.68380 0.72955 0.74325 0.76107 0.78178 0.80511 0.81117 0.82732 0.83622 0.85268 0.88303 0.88833 0.90957 0.93350 0.94407 0.97430 1.00690 1.01714 1.05381 1.08156 1.11648 1.16889 1.25139 1.28531 1.32539 1.34895 1.40857 1.48379 1.63048 1.73630 22.32190 22.39530 22.47318 22.51472 22.61119 22.68590 31.41024 31.43699 31.49808 31.55431 41.50744 41.60198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.313398 -0.248482 -0.436584 -0.007121 -0.663099 -0.601107 0.143993 -0.601181 0.401364 -0.436032 0.283462 0.004334 0.277471 0.264608 0.362223 0.235988 0.320996 0.331456 0.335309 0.345800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.313398 -0.248482 -0.074361 -0.007121 -0.010647 0.080002 0.143993 -0.059102 0.401364 -0.200044 0.283462 0.004334 0.00000 -2.82577839e+00 2.02483626e+00 4.61751601e-02 1.30210309e+02 -5.38017491e+00 1.19956244e+02 -1.89083995e+00 1.19195490e+00 5.06470688e+01 -12.0689 -5.2661 0.0003 0.0005 0.0006 4.5899 43.4872 63.8121 131.6853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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