Gaussian 09 GINC-KIMIK2069 CBGUSER 000219472 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.0831 0 1 AuxInfo=1/0/N:10,7,9,6,8,11,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.1,11.1/rA:16O1O1N2N2N2C3C3C3C3CC3HHHHH/rB:;;s1;s2;;s6;s4s7;s3s6;s6;s3s5s8;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3588.inp" -scrdir="/scratch/" chk=000219472.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 000219472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 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 2 3 3 4 5 6 6 6 7 7 8 9 10 10 10 4 5 9 11 8 11 7 9 10 8 12 11 13 14 15 16 1.1842 1.1731 1.353 1.3613 1.4561 1.4803 1.3983 1.4159 1.4886 1.4081 1.0942 1.4147 1.0989 1.1013 1.101 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 2 7 7 9 6 6 8 4 4 7 3 3 6 6 6 6 14 14 15 3 3 5 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 8 11 9 10 10 8 12 12 7 11 11 6 13 13 14 15 16 15 16 16 5 8 8 118.2783 119.4032 120.3606 118.0146 121.8376 120.1478 119.8192 120.7882 119.3924 115.0709 126.7301 118.1866 123.1339 115.7432 121.1225 111.4148 111.5601 112.8763 107.1372 106.7427 106.7666 116.2889 122.5607 120.5764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 1 1 2 2 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 12 12 4 4 7 7 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 11 11 8 8 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 6 13 5 8 7 11 3 8 8 12 8 12 3 13 3 13 14 15 16 14 15 16 4 11 4 11 3 5 3 5 -0.1768 -179.9565 -170.5405 0.8079 168.3484 -12.9655 -66.9536 121.5144 0.0267 -179.8272 -179.9341 0.212 -0.2331 179.5351 179.7284 -0.5034 118.4562 -121.855 -1.6319 -61.5038 58.185 178.4081 179.3587 0.5533 -0.7853 -179.5907 -179.6505 -8.663 -1.0007 169.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2756 LenP2D= 10101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.28D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00906 0.01498 0.01627 0.01790 0.01975 0.02051 0.02086 0.02140 0.02895 0.03280 0.07230 0.07336 0.12951 0.15811 0.15986 0.16008 0.16040 0.16059 0.17009 0.22474 0.23417 0.24322 0.24997 0.25359 0.29442 0.32119 0.33547 0.33572 0.33770 0.33812 0.34333 0.34791 0.36983 0.37897 0.42736 0.43200 0.44690 0.52107 0.54630 0.79329 1.90880 2.81737 RFO step: Lambda=-1.16816199D-05. 1 2 3 0.00133584 0.00000290 0.00000000 0.00000262 0.00000072 0.00000072 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 2.64229 2.36918 2.53660 2.60163 2.57396 2.58171 2.63396 2.76006 2.85955 2.71022 2.06716 2.73235 2.07370 2.09018 2.08979 2.08331 1.99413 1.86105 2.40914 2.07283 2.14109 2.06927 2.05554 2.13222 2.09542 2.23987 1.98319 2.06012 2.19604 2.01520 2.07195 1.93789 1.93833 1.94644 1.86876 1.88438 1.88505 2.17520 2.18771 1.92026 0.00033 -3.13945 3.13643 0.00151 3.13732 -0.00396 0.00970 -3.13770 0.00018 3.14082 -3.14061 0.00003 -0.00117 3.13855 3.13965 -0.00381 2.08126 -2.12466 -0.02112 -1.05953 1.01774 3.12127 -3.13984 0.00142 0.00268 -3.13924 3.13887 0.00313 -0.00244 -3.13819 0.00148 0.00105 0.00007 -0.00028 0.00074 -0.00040 0.00003 -0.00014 0.00003 0.00006 -0.00003 -0.00108 -0.00003 -0.00001 0.00002 0.00000 -0.00023 0.00105 0.00044 0.00007 -0.00005 -0.00002 -0.00020 0.00003 0.00017 0.00078 -0.00078 0.00000 -0.00011 0.00002 0.00009 0.00004 0.00006 0.00010 -0.00004 -0.00007 -0.00010 0.00129 0.00047 -0.00176 -0.00004 -0.00005 0.00002 -0.00002 0.00039 0.00045 -0.00015 -0.00010 0.00003 0.00003 0.00002 0.00002 0.00004 0.00005 0.00005 0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00008 -0.00002 -0.00008 0.00003 -0.00002 0.00008 0.00004 0.00302 -0.00015 0.00033 -0.00017 0.00045 0.00111 0.00020 -0.00008 0.00026 0.00018 -0.00001 -0.00075 -0.00003 -0.00002 0.00001 -0.00003 0.00008 -0.00146 -0.00131 -0.00022 0.00009 0.00014 0.00010 0.00007 -0.00016 -0.00030 0.00027 0.00003 -0.00008 0.00010 -0.00002 -0.00001 0.00005 -0.00005 -0.00004 0.00003 0.00002 0.00002 0.00010 -0.00012 -0.00058 0.00037 -0.00099 0.00070 -0.00050 -0.00024 -0.00024 -0.00171 -0.00018 -0.00012 -0.00021 -0.00015 0.00035 -0.00062 0.00037 -0.00060 0.00063 0.00061 0.00063 0.00061 0.00059 0.00061 0.00057 0.00030 0.00051 0.00024 -0.00083 0.00065 -0.00059 0.00089 0.00316 0.00137 -0.00004 -0.00050 0.00049 -0.00005 -0.00013 -0.00048 -0.00002 0.00015 -0.00004 -0.00017 -0.00008 -0.00004 0.00004 0.00000 -0.00017 -0.00058 -0.00016 0.00038 -0.00038 0.00000 -0.00023 -0.00016 0.00039 -0.00062 0.00093 -0.00031 -0.00015 -0.00031 0.00046 0.00014 0.00007 0.00036 -0.00007 -0.00014 -0.00039 0.00070 0.00048 -0.00116 0.00042 -0.00186 0.00399 -0.00091 0.00276 0.00464 -0.00401 0.00025 0.00090 0.00177 0.00008 0.00095 -0.00046 0.00188 0.00033 0.00266 0.00139 0.00144 0.00123 0.00057 0.00062 0.00041 0.00062 -0.00133 -0.00023 -0.00218 -0.00026 -0.00455 0.00141 -0.00288 0.00618 0.00122 0.00028 -0.00067 0.00094 0.00106 0.00007 -0.00055 0.00024 0.00033 -0.00005 -0.00092 -0.00011 -0.00006 0.00005 -0.00002 -0.00009 -0.00203 -0.00147 0.00016 -0.00029 0.00013 -0.00013 -0.00009 0.00022 -0.00093 0.00120 -0.00028 -0.00023 -0.00021 0.00045 0.00013 0.00012 0.00030 -0.00011 -0.00011 -0.00037 0.00071 0.00058 -0.00128 -0.00016 -0.00149 0.00300 -0.00021 0.00226 0.00440 -0.00425 -0.00146 0.00072 0.00164 -0.00012 0.00080 -0.00011 0.00126 0.00070 0.00206 0.00202 0.00205 0.00186 0.00118 0.00120 0.00102 0.00119 -0.00103 0.00029 -0.00194 -0.00109 -0.00390 0.00082 -0.00199 2.64847 2.37039 2.53688 2.60096 2.57490 2.58277 2.63403 2.75951 2.85979 2.71055 2.06710 2.73143 2.07359 2.09012 2.08984 2.08329 1.99404 1.85902 2.40767 2.07299 2.14079 2.06941 2.05541 2.13213 2.09564 2.23895 1.98439 2.05984 2.19580 2.01499 2.07239 1.93802 1.93845 1.94674 1.86866 1.88427 1.88468 2.17591 2.18829 1.91898 0.00017 -3.14094 3.13943 0.00131 3.13958 0.00044 0.00544 -3.13916 0.00090 -3.14072 -3.14073 0.00083 -0.00128 3.13981 3.14035 -0.00175 2.08328 -2.12261 -0.01926 -1.05835 1.01894 3.12229 -3.13865 0.00039 0.00296 -3.14118 3.13778 -0.00077 -0.00163 -3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001761 0.000437 0.004253 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.180803e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 5 6 6 6 7 7 8 9 10 10 10 4 5 9 11 8 11 7 9 10 8 12 11 13 14 15 16 1.3982 1.2537 1.3423 1.3767 1.3621 1.3662 1.3938 1.4606 1.5132 1.4342 1.0939 1.4459 1.0974 1.1061 1.1059 1.1024 -DE/DX = 0.0015|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 2 7 7 9 6 6 8 4 4 7 3 3 6 6 6 6 14 14 15 3 3 5 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 8 11 9 10 10 8 12 12 7 11 11 6 13 13 14 15 16 15 16 16 5 8 8 114.2553 106.6305 138.0334 118.7642 122.6753 118.5605 117.7738 122.1674 120.0588 128.3352 113.6285 118.0363 125.8236 115.4625 118.7138 111.0329 111.0579 111.5226 107.0723 107.967 108.0055 124.6296 125.3467 110.0229 -DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0008|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0013|-DE/DX = 0.0005|-DE/DX = -0.0018 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 11 11 9 9 1 1 2 2 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 12 12 4 4 7 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 9 9 11 11 8 8 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 6 13 5 8 7 11 3 8 8 12 8 12 3 13 3 13 14 15 16 14 15 16 4 11 4 11 3 5 3 0.0188 -179.877 179.704 0.0867 179.7553 -0.2268 0.5555 -179.7767 0.0103 -180.0441 -179.9437 0.0019 -0.0671 179.8256 179.8888 -0.2185 119.2475 -121.7339 -1.2101 -60.7065 58.312 178.8358 -179.8998 0.0816 0.1534 -179.8652 179.8441 0.1792 -0.14 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,7,9,6,8,11,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.1,11.1/rA:16O1O1N2N2N2C3C3C3C3CC3HHHHH/rB:;;s1;s2;;s6;s4s7;s3s6;s6;s3s5s8;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.414763 0.000000 4.247979 2.951077 0.000000 1.184204 3.874249 3.803285 0.000000 2.790509 1.173052 2.414474 3.045951 0.000000 4.694490 5.001036 2.435056 3.716415 4.241288 0.000000 3.493849 4.641966 2.814054 2.416689 3.782171 1.398315 0.000000 2.283751 3.405405 2.434616 1.456058 2.514599 2.428209 1.408092 0.000000 4.949898 4.260609 1.352960 4.217202 3.655897 1.415909 2.412463 2.763703 0.000000 6.006728 6.468573 3.779540 4.938330 5.726179 1.488576 2.523327 3.807570 2.517490 0.000000 2.895599 2.307135 1.361324 2.566141 1.480341 2.771861 2.421932 1.414654 2.329987 4.259336 0.000000 3.757548 5.544376 3.908179 2.588085 4.670306 2.172293 1.094186 2.166171 3.417374 2.762777 3.416192 0.000000 6.026424 4.966486 2.080750 5.315916 4.490670 2.195615 3.421178 3.861800 1.098875 2.753403 3.304055 4.347870 0.000000 6.668227 6.961755 4.132422 5.604021 6.158157 2.150779 3.245159 4.443217 2.849878 1.101301 4.756427 3.513950 2.830676 0.000000 6.639080 6.813336 4.120900 5.633416 6.226549 2.152360 3.265709 4.459016 2.829857 1.101019 4.762679 3.545092 2.787375 1.771917 0.000000 6.074137 7.074014 4.598932 4.933446 6.277344 2.167128 2.659490 4.062817 3.450399 1.099257 4.822388 2.437434 3.827260 1.765991 1.766038 0.000000 1.9661166 0.8655068 0.6104785 -9.99925 -9.97687 -9.97615 -9.95976 -9.95891 -9.92262 -1.14630 -1.13863 -0.91843 -0.79997 -0.78034 -0.71725 -0.66804 -0.63668 -0.59413 -0.55378 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118 119 120 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13262 0.85890 0.99361 0.89812 1.02062 1.34283 0.97167 0.15822 0.42645 0.32186 1.13262 0.85890 0.99700 0.88715 1.23308 0.92301 1.18207 0.33445 0.26552 0.27420 1.15976 0.83031 0.89118 0.74452 0.96534 1.12940 0.83196 -0.08917 0.23159 0.27702 1.16010 0.82975 0.94041 0.77822 0.92694 1.09311 0.77988 -0.01212 0.26919 0.21459 1.16010 0.82983 0.93863 0.77652 0.93477 0.78416 1.07582 0.11660 0.15321 0.20278 1.17437 0.81403 0.76217 0.35446 0.92529 0.91459 0.76058 -0.16143 -0.23088 0.21086 1.17441 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AuxInfo=1/0/N:10,7,9,6,8,11,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:16OO1N2N2NC3C3C3C3CC3HHHHH/rB:;;s1;s1s2;;s6;s4s7;s3s6;s6;s3s5s8;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.514954 0.000000 3.699276 3.094768 0.000000 1.398238 3.620715 3.659978 0.000000 1.640878 1.253714 2.428888 2.459863 0.000000 4.588849 5.185637 2.495998 3.724776 4.118783 0.000000 3.620355 4.847589 2.919979 2.517038 3.632700 1.393833 0.000000 2.213699 3.553790 2.507831 1.362080 2.304298 2.421295 1.434186 0.000000 4.553064 4.401407 1.342311 4.110885 3.581523 1.460562 2.456679 2.764993 0.000000 6.046204 6.677209 3.829212 5.058604 5.630623 1.513208 2.551459 3.841147 2.556622 0.000000 2.341829 2.446489 1.376726 2.350446 1.366183 2.763639 2.469192 1.445899 2.283746 4.271851 0.000000 4.144961 5.745961 4.013798 2.829566 4.499774 2.182398 1.093893 2.196616 3.470609 2.814727 3.467922 0.000000 5.591879 5.130855 2.067009 5.206823 4.480438 2.208499 3.440719 3.862335 1.097355 2.735899 3.272164 4.373188 0.000000 6.624417 7.074154 4.150665 5.705151 6.098114 2.171317 3.273499 4.468658 2.866974 1.106078 4.750527 3.571870 2.787712 0.000000 6.631899 7.070138 4.138877 5.719035 6.097334 2.171473 3.287425 4.478434 2.850589 1.105869 4.750148 3.595166 2.756061 1.778919 0.000000 6.294518 7.292102 4.660795 5.134061 6.155550 2.174673 2.674337 4.099239 3.488735 1.102438 4.846065 2.481578 3.812246 1.786354 1.786622 0.000000 2.5906819 0.8230008 0.6270567 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2764 LenP2D= 10169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.14D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -545.297110940944 -545.342787527935 -0.045676586991 -545.036371076608 0.306416451327 -544.051758438205 0.984612638402 -544.051753369627 0.000005068579 -543.967528009170 0.084225360457 -543.818745444804 0.148782564366 -542.532583282754 1.286162162049 -545.336931371376 -2.804348088622 -545.319276590701 0.017654780675 -545.362694383088 -0.043417792386 -545.450933616764 -0.088239233676 -545.457784819659 -0.006851202896 -545.460494783426 -0.002709963766 -545.461035217786 -0.000540434360 -545.461069565593 -0.000034347807 -545.461076957089 -0.000007391496 -545.461077548828 -0.000000591739 -545.461077681011 -0.000000132183 -545.461077695372 -0.000000014361 -545.461077697423 -0.000000002051 -545.461077697551 -0.000000000129 -545.461077697570 -0.000000000019 -545.461077697564 0.000000000006 -545.461077698 24 5.438923049777e+02 -2.396433616975e+03 7.462364255387e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385181. IVT= 63222 IEndB= 63222 NGot= 402653184 MDV= 376232533 LenX= 376232533 LenY= 376217692 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47420505e+00 1.83776880e-01 7.54008721e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.134150494 -0.019250797 0.016704588 0.081460370 -0.068167735 0.095793549 0.007026641 -0.007265231 -0.001985225 -0.134777060 0.014395898 -0.018494520 -0.077452165 0.071480376 -0.092445461 -0.004560787 0.001062768 0.000394834 -0.001305792 0.003455825 -0.002611609 -0.001625048 0.010030451 -0.002587465 0.003622088 -0.002623685 0.000118048 -0.014588537 0.001762342 0.000706128 0.007445621 -0.006271729 0.004176383 0.001759636 0.001219745 -0.000338715 0.000546764 0.001561785 0.000367758 -0.001529525 -0.002262174 -0.001821284 -0.001443369 -0.002164707 0.002338006 0.001270668 0.003036869 -0.000315013 0.134777060 0.040342904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.529547709468 -545.529583756716 -0.000036047248 -545.529529216534 0.000054540182 -545.529581957327 -0.000052740792 -545.529585588912 -0.000003631585 -545.529585946925 -0.000000358013 -545.529585988064 -0.000000041139 -545.529585991491 -0.000000003427 -545.529585992157 -0.000000000667 -545.529585992182 -0.000000000024 -545.529585992191 -0.000000000010 -545.529585992 11 5.432239391283e+02 -2.418146300936e+03 7.573509910692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385922. IVT= 63222 IEndB= 63222 NGot= 402653184 MDV= 376232533 LenX= 376232533 LenY= 376217692 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= 7260 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 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 -18.877600 -18.834175 -14.184841 -14.086595 -14.047864 -10.015451 -9.987436 -9.977511 -9.965457 -9.959396 -9.926641 -1.103294 -1.038896 -0.919586 -0.816474 -0.812663 -0.766117 -0.685574 -0.642928 -0.595895 -0.580721 -0.518119 -0.502266 -0.477185 -0.473394 -0.438752 -0.411837 -0.405698 -0.388741 -0.385409 -0.381116 -0.368090 -0.363635 -0.340254 -0.300896 -0.274911 -0.270874 -0.242815 -0.216710 -0.144155 -0.100498 -0.071717 -0.059187 0.031175 0.059082 0.071528 0.072932 0.101982 0.121353 0.133015 0.146019 0.149073 0.153046 0.164177 0.200918 0.211394 0.213737 0.232967 0.251776 0.252787 0.268767 0.294734 0.305366 0.308697 0.337855 0.342362 0.349581 0.365308 0.375903 0.392845 0.395409 0.412619 0.419558 0.428495 0.464160 0.501957 0.509951 0.514133 0.546300 0.547602 0.564962 0.573228 0.600270 0.641473 0.653788 0.663932 0.668944 0.693411 0.728947 0.761710 0.799012 0.823176 0.856253 0.904064 0.930374 0.948726 0.954826 1.025266 1.036720 1.045767 1.075268 1.157400 1.235305 1.278932 1.328399 1.399285 1.436793 1.575946 1.720811 22.265326 22.469731 22.557052 22.567347 22.603379 22.692027 31.362922 31.456014 31.491931 41.402843 41.504199 29.116564 29.116830 22.045382 22.046616 22.046243 15.952693 15.951746 15.955068 15.956228 15.954390 15.955955 2.479430 2.553471 1.932093 2.197730 2.149163 1.849147 1.661654 1.756750 1.805390 1.748349 1.891448 1.594686 2.171525 1.491178 1.650426 1.028024 1.669615 1.650380 1.696529 1.534807 1.486829 1.644266 2.173995 1.655880 1.498985 2.318288 2.063388 2.160829 2.201466 3.346842 1.996811 1.766619 3.056212 2.068720 1.409357 1.099954 2.033729 1.536950 1.672882 1.700274 0.933013 1.728004 1.407186 1.997324 1.422980 1.434255 1.506848 1.643326 1.332435 1.477081 1.622538 2.374807 1.367549 1.418033 1.852405 2.639354 2.736371 2.195121 2.448433 1.497569 1.557534 2.348851 2.536981 2.413272 2.065820 2.294861 1.918572 2.932256 2.746124 1.982641 2.748524 2.364976 2.155958 2.338492 2.184056 2.448392 2.162106 2.320130 2.222983 2.316118 2.435166 3.072706 2.864301 2.714906 2.763909 2.948856 2.618372 2.523736 2.962441 2.651769 2.771331 2.631779 3.011405 3.874932 4.063558 4.085528 4.854535 5.268917 57.414005 57.418372 57.399561 57.401158 57.386383 57.386000 80.066632 80.065303 80.067601 105.848184 105.839881 5.432239391283D+02 PT1196.400S 2017-11-28T01:11:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C H H H H H -0.124902 -0.087994 0.028083 0.019943 0.027575 0.475946 -0.395897 0.086796 -0.448119 -0.796598 -0.054377 0.279338 0.266480 0.244457 0.243017 0.236251 0.00000 -10.01545 -9.98744 -9.97751 -9.96546 -9.95940 -9.92664 -1.10329 -1.03890 -0.91959 -0.81647 -0.81266 -0.76612 -0.68557 -0.64293 -0.59590 -0.58072 -0.51812 -0.50227 -0.47719 -0.47339 -0.43875 -0.41184 -0.40570 -0.38874 -0.38541 -0.38112 -0.36809 -0.36363 -0.34025 -0.30090 -0.27491 -0.27087 -0.24282 -0.21671 -0.14415 -0.10050 -0.07172 -0.05919 0.03118 0.05908 0.07153 0.07293 0.10198 0.12135 0.13301 0.14602 0.14907 0.15305 0.16418 0.20092 0.21139 0.21374 0.23297 0.25178 0.25279 0.26877 0.29473 0.30537 0.30870 0.33786 0.34236 0.34958 0.36531 0.37590 0.39285 0.39541 0.41262 0.41956 0.42850 0.46416 0.50196 0.50995 0.51413 0.54630 0.54760 0.56496 0.57323 0.60027 0.64147 0.65379 0.66393 0.66894 0.69341 0.72895 0.76171 0.79901 0.82318 0.85625 0.90406 0.93037 0.94873 0.95483 1.02527 1.03672 1.04577 1.07527 1.15740 1.23531 1.27893 1.32840 1.39929 1.43679 1.57595 1.72081 22.26533 22.46973 22.55705 22.56735 22.60338 22.69203 31.36292 31.45601 31.49193 41.40284 41.50420 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 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 -18.87760 -18.83418 -14.18484 -14.08659 -14.04786 -10.01545 -9.98744 -9.97751 -9.96546 -9.95940 -9.92664 -1.10329 -1.03890 -0.91959 -0.81647 -0.81266 -0.76612 -0.68557 -0.64293 -0.59590 -0.58072 -0.51812 -0.50227 -0.47719 -0.47339 -0.43875 -0.41184 -0.40570 -0.38874 -0.38541 -0.38112 -0.36809 -0.36363 -0.34025 -0.30090 -0.27491 -0.27087 -0.24282 -0.21671 -0.14415 -0.10050 -0.07172 -0.05919 0.03118 0.05908 0.07153 0.07293 0.10198 0.12135 0.13301 0.14602 0.14907 0.15305 0.16418 0.20092 0.21139 0.21374 0.23297 0.25178 0.25279 0.26877 0.29473 0.30537 0.30870 0.33786 0.34236 0.34958 0.36531 0.37590 0.39285 0.39541 0.41262 0.41956 0.42850 0.46416 0.50196 0.50995 0.51413 0.54630 0.54760 0.56496 0.57323 0.60027 0.64147 0.65379 0.66393 0.66894 0.69341 0.72895 0.76171 0.79901 0.82318 0.85625 0.90406 0.93037 0.94873 0.95483 1.02527 1.03672 1.04577 1.07527 1.15740 1.23531 1.27893 1.32840 1.39929 1.43679 1.57595 1.72081 22.26533 22.46973 22.55705 22.56735 22.60338 22.69203 31.36292 31.45601 31.49193 41.40284 41.50420 0.58052 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05188 -0.09168 0.02389 -0.04217 0.05381 -0.02882 0.03369 0.01765 -0.01504 0.00359 -0.00808 -0.02149 -0.01687 0.00017 0.00593 0.00011 -0.03143 -0.02219 0.00042 -0.02148 0.00002 0.02229 0.01512 0.00003 -0.00001 -0.00474 -0.00849 0.00002 0.00012 0.03285 -0.00007 -0.00009 0.03979 -0.00018 0.01031 0.00021 -0.00730 -0.00593 0.01522 -0.00773 -0.00089 0.00661 0.00714 -0.00018 0.00014 -0.00775 -0.00514 -0.00005 -0.00005 -0.00014 -0.00695 -0.01183 -0.00050 0.00011 0.00899 -0.00394 0.00929 0.00079 0.00780 -0.00129 0.00030 0.00286 0.00764 0.00277 0.00046 0.00997 -0.02396 -0.00796 0.00582 0.00023 0.00710 0.00408 0.00007 -0.00893 -0.00124 0.00018 -0.00884 -0.00011 0.01208 -0.00631 0.01558 0.00298 0.00483 0.01006 0.00688 0.00169 -0.00015 0.00017 0.01520 -0.00043 -0.01371 0.00841 -0.01174 -0.04326 0.02036 -0.01781 -0.11970 -0.07416 -0.00202 -0.00076 -0.00095 -0.00134 0.00008 0.00018 -0.00064 -0.00082 -0.00072 -1.64214 0.54635 0.45937 0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.06874 -0.12168 0.03179 -0.05639 0.07177 -0.03845 0.04509 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-0.54247 -0.08546 -0.00415 -0.00153 0.29116 -0.70234 -0.18047 0.01509 0.64682 0.31423 0.24625 -0.12113 -0.01341 -0.49184 -0.36357 0.00103 -0.13543 0.24965 0.00264 -0.11496 0.00446 -0.08376 -0.09583 0.42152 -1.25527 0.61510 0.19460 -0.07067 -0.04584 -0.11951 -0.03532 -0.39141 -2.65221 -0.29860 0.30998 0.61229 -0.09661 0.25792 0.00721 0.08587 0.10064 -0.06047 -0.03977 0.01451 -0.06475 -0.14750 -0.03623 -0.01601 0.01595 -0.02441 -0.00760 0.00553 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13300 0.85851 1.01323 0.93185 1.06578 0.90840 1.24606 0.29151 0.22399 0.44974 1.13277 0.85876 0.99886 0.92915 1.06817 1.04163 1.17128 0.27793 0.28921 0.38685 1.15981 0.83026 0.89584 0.74879 0.96359 1.10429 0.84245 -0.09130 0.21454 0.26914 1.16023 0.82971 0.93504 0.82242 0.77991 1.03833 0.93504 0.01174 0.23394 0.28579 1.15961 0.83050 0.88188 0.65870 0.97828 0.89001 1.04634 0.09797 0.13368 0.32449 1.17444 0.81405 0.76160 0.38718 0.91474 0.90411 0.74864 -0.16163 -0.22711 0.21599 1.17438 0.81405 0.75518 0.55013 0.89908 0.95641 0.75945 0.09997 0.16806 0.21376 1.17431 0.81400 0.77497 0.34060 0.93035 0.86017 0.82816 -0.06454 0.01243 0.22584 1.17444 0.81408 0.76746 0.55439 0.88095 0.94630 0.74477 0.14773 0.18707 0.21289 1.17418 0.81434 0.72283 0.74493 0.86216 0.94367 0.93214 0.13080 0.24014 0.21971 1.17414 0.81420 0.76247 0.25411 0.81466 0.91892 0.89505 -0.07560 0.20224 0.21128 0.50966 0.21634 0.51358 0.22683 0.50542 0.25174 0.50559 0.25255 0.50939 0.25598 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C H H H H H -0.122072 -0.154607 0.062587 -0.032164 -0.001466 0.467994 -0.390452 0.103717 -0.430081 -0.784889 0.028521 0.274001 0.259590 0.242841 0.241853 0.234628 0.00000 -2.47895206e+00 2.08132994e-01 1.70076344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3009 0.5290 0.0432 6.3232 -60.7806 -68.8497 -62.7033 0.5604 -0.2418 0.7199 3.3306 -4.7385 1.4079 0.5604 -0.2418 0.7199 -49.8741 -1.3615 -3.9445 -19.9439 -0.4485 -0.3040 6.1112 -2.3036 -1.5727 3.1174 -1566.7155 -561.6908 -74.1933 15.9509 10.3293 -18.5112 30.2162 13.7226 28.2369 -350.2795 -269.8671 -103.9175 9.1926 5.7176 -0.4459 0 -545.529586 9.476E-9 4.472E-4 2.4762477,-3.5229734,1.0467256,0.4166459,-0.179745,0.5352628 C01 [X(C6H5N3O2)] -2.4789521 0.208133 0.0170076 @ 0.001477739 -0.000427923 -0.000298770 0.000904600 -0.000542513 0.000200328 0.000033743 0.000296680 -0.000085877 -0.000241217 0.000215499 0.000342746 -0.001303233 0.001535345 -0.000452131 0.000274320 -0.000222181 -0.000043839 -0.000119942 0.000001565 -0.000155195 -0.000293322 -0.000492511 -0.000144689 -0.000259665 0.000137157 0.000020428 0.000161090 -0.000002124 -0.000024956 -0.000432782 -0.000477918 0.000573591 -0.000051735 -0.000045508 0.000098613 0.000042631 -0.000005244 -0.000086844 -0.000035950 0.000023776 0.000018802 -0.000067428 0.000031246 0.000014050 -0.000088849 -0.000025344 0.000023741 146.0831 AuxInfo=1/0/N:10,7,9,6,8,11,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:16OO1N2N2NC3C3C3C3CC3HHHHH/rB:;;s1;s1s2;;s6;s4s7;s3s6;s6;s3s5s8;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000219472 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:10,7,9,6,8,11,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:16OO1N2N2NC3C3C3C3CC3HHHHH/rB:;;s1;s1s2;;s6;s4s7;s3s6;s6;s3s5s8;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4320.inp" -scrdir="/scratch/" chk=000219472-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 000219472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 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| 0.001538 0.000448 0.033325 0.009542 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.399760e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.0417443152 120 284 120 39 39 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,7,9,6,8,11,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:16OO1N2N2NC3C3C3C3CC3HHHHH/rB:;;s1;s1s2;;s6;s4s7;s3s6;s6;s3s5s8;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.514955 0.000000 3.699277 3.094768 0.000000 1.398238 3.620716 3.659978 0.000000 1.640879 1.253713 2.428888 2.459864 0.000000 4.588849 5.185636 2.495998 3.724776 4.118783 0.000000 3.620355 4.847589 2.919979 2.517038 3.632700 1.393833 0.000000 2.213700 3.553790 2.507831 1.362081 2.304298 2.421294 1.434185 0.000000 4.553065 4.401407 1.342311 4.110885 3.581523 1.460563 2.456679 2.764993 0.000000 6.046205 6.677209 3.829213 5.058605 5.630624 1.513209 2.551460 3.841147 2.556622 0.000000 2.341830 2.446489 1.376726 2.350447 1.366183 2.763639 2.469192 1.445899 2.283746 4.271852 0.000000 4.144962 5.745961 4.013798 2.829566 4.499775 2.182398 1.093894 2.196617 3.470609 2.814728 3.467923 0.000000 5.591879 5.130855 2.067009 5.206823 4.480439 2.208500 3.440719 3.862335 1.097355 2.735899 3.272164 4.373189 0.000000 6.624418 7.074154 4.150665 5.705151 6.098115 2.171318 3.273500 4.468658 2.866974 1.106078 4.750528 3.571871 2.787712 0.000000 6.631899 7.070137 4.138876 5.719035 6.097334 2.171473 3.287425 4.478433 2.850588 1.105869 4.750148 3.595166 2.756060 1.778919 0.000000 6.294518 7.292102 4.660795 5.134061 6.155550 2.174673 2.674338 4.099239 3.488735 1.102439 4.846065 2.481578 3.812246 1.786355 1.786622 0.000000 C6H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,7,9,6,8,11,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:16OO1N2N2NC3C3C3C3CC3HHHHH/rB:;;s1;s1s2;;s6;s4s7;s3s6;s6;s3s5s8;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 2.5906813 0.8230007 0.6270567 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= 2926 NPrTT= 15471 LenC2= 2764 LenP2D= 10169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.14D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -545.303494538681 -544.852727143579 0.450767395102 -544.660046189294 0.192680954286 -544.761169230841 -0.101123041547 -545.502743722178 -0.741574491337 -545.505271167067 -0.002527444889 -545.526339343883 -0.021068176816 -545.529346504620 -0.003007160737 -545.529578062814 -0.000231558194 -545.529606506694 -0.000028443880 -545.529609169581 -0.000002662887 -545.529594755716 0.000014413864 -545.529592006176 0.000002749540 -545.529594838558 -0.000002832382 -545.529594922474 -0.000000083916 -545.529594960242 -0.000000037768 -545.529594972670 -0.000000012428 -545.529594972835 -0.000000000164 -545.529594972882 -0.000000000047 -545.529594972896 -0.000000000014 -545.529594973 20 5.432238467181e+02 -2.418145987156e+03 7.573508011496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27386118. IVT= 63418 IEndB= 63418 NGot= 402653184 MDV= 376232337 LenX= 376232337 LenY= 376217496 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27376377. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.19D-15 1.96D-09 XBig12= 7.18D+02 1.87D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 7.92D+02 5.89D+00. 48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 5.64D+00 3.14D-01. 48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 6.18D-03 1.28D-02. 41 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 2.00D-06 1.59D-04. 13 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 2.73D-10 2.42D-06. 2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 5.09D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.192 2.624 103.229 0.036 0.007 41.043 376.996 61.723 394.045 0.139 -0.074 61.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT377.900S 2017-11-28T01:12:50.000+01:00 -18.87760 -18.83418 -14.18484 -14.08660 -14.04787 -10.01545 -9.98744 -9.97751 -9.96547 -9.95940 -9.92664 -1.10330 -1.03890 -0.91959 -0.81648 -0.81267 -0.76612 -0.68558 -0.64293 -0.59590 -0.58072 -0.51812 -0.50227 -0.47719 -0.47339 -0.43875 -0.41184 -0.40570 -0.38874 -0.38541 -0.38112 -0.36809 -0.36364 -0.34026 -0.30090 -0.27491 -0.27088 -0.24282 -0.21671 -0.14416 -0.10050 -0.07172 -0.05919 0.03117 0.05908 0.07153 0.07293 0.10198 0.12135 0.13301 0.14602 0.14905 0.15303 0.16418 0.20091 0.21136 0.21373 0.23298 0.25174 0.25277 0.26874 0.29472 0.30536 0.30869 0.33787 0.34238 0.34956 0.36530 0.37589 0.39285 0.39538 0.41260 0.41956 0.42849 0.46417 0.50194 0.50994 0.51413 0.54630 0.54760 0.56497 0.57322 0.60026 0.64149 0.65377 0.66396 0.66895 0.69338 0.72895 0.76169 0.79898 0.82317 0.85626 0.90405 0.93037 0.94872 0.95481 1.02525 1.03672 1.04573 1.07525 1.15738 1.23528 1.27890 1.32840 1.39927 1.43679 1.57595 1.72081 22.26532 22.46972 22.55704 22.56735 22.60338 22.69202 31.36292 31.45601 31.49193 41.40284 41.50420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C H H H H H -0.122062 -0.154606 0.062617 -0.032160 -0.001496 0.467939 -0.390462 0.103695 -0.430026 -0.784882 0.028508 0.274017 0.259579 0.242842 0.241860 0.234634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.122062 -0.154606 0.062617 -0.032160 -0.001496 0.467939 -0.116445 0.103695 -0.170446 -0.065546 0.028508 0.00000 2.47644837e+00 2.36151648e-01 1.63870586e-03 1.49191921e+02 2.62370572e+00 1.03229260e+02 3.55473351e-02 6.65969001e-03 4.10425581e+01 -8.5972 -0.0005 0.0001 0.0006 9.3382 12.2415 93.8119 111.0014 190.4308 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 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 93.7962 110.9595 190.4264 237.4372 268.2085 322.0606 369.8021 372.3596 428.5973 451.7616 454.0406 552.1417 588.1459 621.6240 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