Gaussian 09 GINC-KIMIK2021 CBGUSER 000024245 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.06719999999996 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNN2N2C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6;s1s5;s2s6s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17695.inp" -scrdir="/scratch/" chk=000024245.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 6 9 11 11 11 12 12 12 9 10 7 8 7 9 11 8 10 12 10 13 14 15 16 17 18 1.2252 1.2251 1.2356 1.2357 1.4876 1.389 1.4541 1.4874 1.389 1.454 1.5011 1.094 1.0934 1.094 1.0941 1.0935 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 3 4 1 1 5 2 2 6 5 5 5 13 13 14 6 6 6 16 16 17 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 10 12 12 5 6 5 10 10 6 9 9 13 14 15 14 15 15 16 17 18 17 18 18 119.2574 119.2537 121.4888 119.2616 119.2576 121.4806 113.5233 113.5195 127.5491 116.0649 116.375 127.5534 116.0619 116.3743 109.1651 110.8828 109.1536 108.7907 110.0508 108.7892 109.1715 110.8872 109.1557 108.7926 110.0446 108.7803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 7 7 11 11 7 7 7 9 9 9 10 12 8 8 12 12 8 8 8 10 10 10 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 9 9 9 9 11 11 11 11 11 11 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 3 3 1 10 1 10 13 14 15 13 14 15 4 4 2 9 2 9 16 17 18 16 17 18 2 6 2 6 179.9946 -0.1409 179.8552 1.1201 -0.0061 -178.7412 -60.1515 -179.9918 60.1769 119.7098 -0.1306 -119.9618 -179.9942 -0.1463 179.8575 1.0855 0.0131 -178.7589 -60.1439 -179.9935 60.1822 119.7006 -0.1491 -119.9734 -90.0032 88.9131 88.8805 -92.2032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3345 LenP2D= 11742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00796 0.00974 0.00976 0.01128 0.01131 0.01333 0.01776 0.01823 0.03624 0.03849 0.04122 0.07512 0.07626 0.07808 0.07816 0.13705 0.16000 0.16000 0.16075 0.16080 0.16137 0.17073 0.23290 0.24872 0.24886 0.24989 0.24993 0.25000 0.25002 0.26195 0.26812 0.31650 0.33725 0.34345 0.34353 0.34356 0.34387 0.34416 0.34545 0.37443 0.37720 0.43990 0.47495 0.50906 0.81762 0.88093 0.88762 0.93136 RFO step: Lambda=-5.76572739D-07. 1 2 3 0.00172531 0.00000125 0.00000000 0.00000115 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.36561 2.36561 2.39341 2.39341 2.68968 2.67446 2.77984 2.68967 2.67446 2.77984 2.92115 2.08464 2.07854 2.08483 2.08464 2.07853 2.08483 1.99224 2.14183 2.14855 1.99225 2.14183 2.14855 1.98243 1.98243 2.14374 2.12873 2.00515 2.14374 2.12872 2.00515 1.91832 1.87841 1.91862 1.92846 1.89447 1.92572 1.91832 1.87841 1.91862 1.92846 1.89447 1.92572 3.12720 0.02074 -3.10669 0.14620 -0.00038 -3.03068 -1.05972 3.12240 1.02448 2.12014 0.01908 -2.07884 3.12689 0.02043 -3.10672 0.14618 -0.00042 -3.03071 -1.05979 3.12233 1.02441 2.12008 0.01902 -2.07890 -1.43407 1.59728 1.59728 -1.65455 -0.00004 -0.00004 0.00009 0.00009 -0.00013 0.00009 -0.00012 -0.00013 0.00009 -0.00012 -0.00003 -0.00006 -0.00001 -0.00007 -0.00006 -0.00001 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00013 0.00013 0.00012 -0.00002 -0.00010 0.00012 -0.00001 -0.00010 -0.00011 0.00000 -0.00008 0.00006 0.00007 0.00005 -0.00011 0.00001 -0.00008 0.00006 0.00007 0.00005 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00011 -0.00011 0.00013 0.00013 -0.00054 0.00012 -0.00017 -0.00054 0.00012 -0.00017 -0.00038 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00011 0.00009 0.00000 -0.00011 0.00009 0.00000 0.00009 0.00009 0.00022 -0.00015 -0.00007 0.00021 -0.00015 -0.00007 -0.00023 0.00017 -0.00015 0.00015 -0.00004 0.00010 -0.00023 0.00017 -0.00015 0.00015 -0.00004 0.00010 -0.00048 0.00016 0.00100 0.00100 0.00036 0.00036 -0.00035 -0.00050 -0.00064 0.00035 0.00020 0.00006 -0.00028 0.00036 0.00101 0.00101 0.00036 0.00036 -0.00035 -0.00050 -0.00064 0.00035 0.00021 0.00007 -0.00117 -0.00115 -0.00115 -0.00113 -0.00004 -0.00004 0.00016 0.00016 -0.00051 0.00028 0.00006 -0.00051 0.00028 0.00006 0.00037 -0.00005 0.00007 -0.00005 -0.00005 0.00007 -0.00005 0.00002 0.00016 -0.00015 0.00002 0.00017 -0.00015 0.00032 0.00032 0.00006 0.00025 -0.00031 0.00006 0.00025 -0.00031 -0.00031 -0.00015 -0.00021 0.00020 0.00027 0.00019 -0.00031 -0.00015 -0.00021 0.00019 0.00027 0.00019 0.00023 -0.00078 -0.00256 -0.00259 -0.00153 -0.00156 0.00131 0.00134 0.00132 0.00020 0.00023 0.00021 0.00033 -0.00069 -0.00255 -0.00260 -0.00152 -0.00157 0.00131 0.00135 0.00132 0.00020 0.00024 0.00021 0.00082 0.00086 0.00084 0.00088 -0.00015 -0.00015 0.00029 0.00029 -0.00105 0.00040 -0.00012 -0.00104 0.00040 -0.00012 -0.00001 -0.00014 -0.00002 -0.00014 -0.00014 -0.00002 -0.00014 -0.00009 0.00026 -0.00016 -0.00009 0.00026 -0.00016 0.00042 0.00042 0.00028 0.00011 -0.00039 0.00028 0.00011 -0.00038 -0.00054 0.00002 -0.00036 0.00034 0.00023 0.00030 -0.00054 0.00003 -0.00036 0.00034 0.00023 0.00029 -0.00024 -0.00062 -0.00156 -0.00159 -0.00117 -0.00120 0.00096 0.00085 0.00068 0.00055 0.00043 0.00027 0.00005 -0.00032 -0.00154 -0.00159 -0.00116 -0.00121 0.00096 0.00085 0.00068 0.00056 0.00044 0.00028 -0.00035 -0.00029 -0.00031 -0.00025 2.36546 2.36546 2.39369 2.39369 2.68863 2.67486 2.77972 2.68863 2.67486 2.77972 2.92114 2.08450 2.07851 2.08468 2.08450 2.07851 2.08468 1.99215 2.14208 2.14839 1.99216 2.14209 2.14839 1.98285 1.98284 2.14402 2.12884 2.00476 2.14402 2.12883 2.00476 1.91778 1.87844 1.91826 1.92880 1.89470 1.92601 1.91778 1.87843 1.91825 1.92880 1.89470 1.92602 3.12696 0.02012 -3.10824 0.14461 -0.00155 -3.03188 -1.05876 3.12324 1.02517 2.12069 0.01951 -2.07857 3.12693 0.02011 -3.10826 0.14458 -0.00158 -3.03192 -1.05883 3.12318 1.02510 2.12064 0.01946 -2.07862 -1.43443 1.59699 1.59697 -1.65480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000062 0.004523 0.001725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.540232e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 6 9 11 11 11 12 12 12 9 10 7 8 7 9 11 8 10 12 10 13 14 15 16 17 18 1.2518 1.2518 1.2665 1.2665 1.4233 1.4153 1.471 1.4233 1.4153 1.471 1.5458 1.1031 1.0999 1.1032 1.1031 1.0999 1.1032 -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 = -0.0001|-DE/DX = 0.0001|-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 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 7 7 9 8 8 10 3 4 1 1 5 2 2 6 5 5 5 13 13 14 6 6 6 16 16 17 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 10 12 12 5 6 5 10 10 6 9 9 13 14 15 14 15 15 16 17 18 17 18 18 114.1472 122.7176 123.1028 114.1475 122.7175 123.1026 113.5848 113.5847 122.8274 121.9672 114.8864 122.8274 121.9669 114.8866 109.9114 107.6253 109.9289 110.4927 108.5451 110.3354 109.9118 107.6248 109.9285 110.4926 108.5452 110.3358 -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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 9 11 7 7 11 11 7 7 7 9 9 9 10 12 8 8 12 12 8 8 8 10 10 10 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 7 7 9 9 9 9 11 11 11 11 11 11 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 3 3 1 10 1 10 13 14 15 13 14 15 4 4 2 9 2 9 16 17 18 16 17 18 2 6 2 179.1754 1.1884 -177.9999 8.3768 -0.0217 -173.6449 -60.7176 178.9003 58.6985 121.4753 1.0931 -119.1086 179.1573 1.1707 -178.0018 8.3753 -0.024 -173.6468 -60.7216 178.8964 58.6946 121.4716 1.0896 -119.1122 -82.1664 91.5172 91.5175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06719999999996 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNN2N2C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6;s1s5;s2s6s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.011140 0.000000 4.620636 4.428549 0.000000 4.429004 4.620444 5.569188 0.000000 2.346269 3.124510 2.281848 4.552899 0.000000 3.124837 2.346120 4.552502 2.281790 3.270670 0.000000 3.653039 3.251789 1.235612 4.670211 1.487572 3.380519 0.000000 3.252068 3.652786 4.670235 1.235743 3.380823 1.487441 3.682826 0.000000 1.225232 2.317306 3.545611 4.016089 1.389026 2.456585 2.482333 2.783355 0.000000 2.317462 1.225087 4.016020 3.545565 2.456652 1.388956 2.783412 2.482213 1.501073 0.000000 2.907671 4.452780 2.694727 5.547966 1.454076 4.597371 2.537966 4.417057 2.480663 3.821859 0.000000 4.453047 2.907398 5.547206 2.694617 4.597169 1.454015 4.416447 2.537850 3.821688 2.480449 5.981737 0.000000 3.645131 4.796182 2.673203 6.506717 2.086994 5.352081 2.805290 5.362414 3.182648 4.412025 1.093970 6.663963 0.000000 2.499937 4.718193 3.773134 5.744931 2.107919 4.856687 3.462459 4.599367 2.574520 4.064412 1.093401 6.289834 1.778450 0.000000 3.647681 5.205682 2.671545 5.465284 2.086906 4.933740 2.805329 4.471246 3.184043 4.424835 1.094045 6.304349 1.792873 1.778495 0.000000 4.796707 3.644972 6.506231 2.673119 5.352176 2.087095 5.362058 2.805296 4.412088 3.182549 6.664341 1.094068 7.426491 6.832884 6.973968 0.000000 4.718506 2.499683 5.743995 3.773162 4.856383 2.108014 4.598653 3.462471 4.064293 2.574374 6.289680 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13253 0.85912 0.98109 0.84985 1.26292 1.04336 1.07401 0.42049 0.29077 0.26340 1.13253 0.85912 0.98108 0.84978 1.26288 1.04341 1.07412 0.42044 0.29096 0.26311 1.13271 0.85885 0.99579 0.91764 1.05719 1.01213 1.23861 0.24632 0.29682 0.40665 1.13271 0.85885 0.99580 0.91768 1.05699 1.01175 1.23909 0.24631 0.29682 0.40679 1.15946 0.83068 0.85384 0.70115 1.00831 1.02209 0.97836 0.16105 0.25385 0.17468 1.15946 0.83068 0.85384 0.70106 1.00840 1.02231 0.97816 0.16110 0.25421 0.17413 1.16065 0.82941 0.97903 0.86589 0.99698 0.78748 0.85822 0.10616 0.11356 0.18440 1.16065 0.82941 0.97902 0.86591 0.99688 0.78747 0.85830 0.10614 0.11373 0.18425 1.17442 0.81394 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AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNN2N2C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6;s1s5;s2s6s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.192601 0.000000 4.583503 4.463223 0.000000 4.463329 4.583497 5.259772 0.000000 2.343272 3.272838 2.252215 4.440460 0.000000 3.272843 2.343273 4.440526 2.252211 3.326143 0.000000 3.561720 3.283432 1.266537 4.359307 1.423316 3.246535 0.000000 3.283428 3.561723 4.359501 1.266536 3.246557 1.423314 3.330304 0.000000 1.251828 2.450627 3.508278 3.921946 1.415264 2.496754 2.382621 2.657376 0.000000 2.450630 1.251828 3.921921 3.508276 2.496751 1.415265 2.657367 2.382624 1.545806 0.000000 2.902891 4.612209 2.726351 5.501786 1.471026 4.701275 2.540290 4.377620 2.537895 3.892509 0.000000 4.612225 2.902888 5.501809 2.726342 4.701265 1.471028 4.377578 2.540288 3.892513 2.537894 6.120517 0.000000 3.669812 4.952951 2.734571 6.439277 2.118056 5.436879 2.852780 5.293681 3.260064 4.469239 1.103146 6.786950 0.000000 2.431077 4.825122 3.792993 5.725639 2.086518 4.942233 3.415450 4.589035 2.580748 4.102711 1.099914 6.395061 1.810058 0.000000 3.646649 5.388110 2.724587 5.437734 2.118349 5.068886 2.839820 4.471758 3.246854 4.523398 1.103242 6.479309 1.791155 1.808412 0.000000 4.952966 3.669765 6.439350 2.734737 5.436885 2.118062 5.293658 2.852811 4.469246 3.260047 6.786976 1.103145 7.543365 6.926981 7.120478 0.000000 4.825151 2.431062 5.725535 3.792981 4.942189 2.086512 4.588945 3.415443 4.102706 2.580735 6.395024 1.099913 6.926915 6.670180 6.899107 1.810056 0.000000 5.388114 3.646691 5.437796 2.724404 5.068876 2.118346 4.471726 2.839788 4.523400 3.246871 6.479305 1.103243 7.120445 6.899139 6.700096 1.791155 1.808416 0.000000 1.2816976 0.6557434 0.6218168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3336 LenP2D= 11736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.13D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -674.565601516042 -674.425361230191 0.140240285852 -674.181620586066 0.243740644125 -672.669091602684 1.512528983382 -672.669028221265 0.000063381419 -672.250625306152 0.418402915113 -672.467910318480 -0.217285012328 -664.666273431719 7.801636886762 -674.652919660915 -9.986646229196 -674.624448838853 0.028470822062 -674.852516364262 -0.228067525409 -674.964244995924 -0.111728631661 -674.972208700405 -0.007963704481 -674.974999628016 -0.002790927611 -674.975234735989 -0.000235107972 -674.975274085023 -0.000039349035 -674.975275484405 -0.000001399382 -674.975276277125 -0.000000792720 -674.975276435576 -0.000000158451 -674.975276473932 -0.000000038355 -674.975276484552 -0.000000010621 -674.975276485004 -0.000000000452 -674.975276485047 -0.000000000043 -674.975276485062 -0.000000000014 -674.975276485 24 6.728173805783e+02 -3.018417574419e+03 9.526183823127e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90233773e-04 3.77276988e-01 3.75275987e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 -0.013074530 -0.028291529 -0.043351734 0.013060908 -0.028379871 0.043563349 -0.020021792 0.011693252 -0.000738263 0.019905491 0.011616433 0.000734364 -0.015440784 0.006553829 -0.000045372 0.015490040 0.006554964 0.000023613 0.030757066 -0.021914289 -0.006067412 -0.030639920 -0.021818076 0.006078847 0.018452636 0.028637354 0.022787515 -0.018519207 0.028746056 -0.022996934 -0.005514601 0.000296395 -0.002521483 0.005596068 0.000220760 0.002567184 -0.007310380 0.001262604 0.001831352 0.004726361 -0.004251073 -0.001795624 -0.003981267 0.005980598 -0.001510128 0.007252130 0.001265083 -0.001800035 -0.004720959 -0.004205656 0.001726602 0.003982740 0.006033167 0.001514160 0.043563349 0.016122892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -674.990396487421 -674.990618821086 -0.000222333666 -674.990483025232 0.000135795854 -674.990628493872 -0.000145468640 -674.990636257721 -0.000007763849 -674.990714385399 -0.000078127678 -674.990714074312 0.000000311087 -674.990714538856 -0.000000464544 -674.990714584862 -0.000000046005 -674.990714605294 -0.000000020432 -674.990714614673 -0.000000009379 -674.990714614745 -0.000000000072 -674.990714614745 0.000000000001 -674.990714614757 -0.000000000012 -674.990714615 14 6.723313317600e+02 -3.015302648452e+03 9.513353968125e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.836240 -18.836238 -18.805911 -18.805910 -14.160697 -14.160696 -14.114911 -14.114909 -10.066569 -10.066494 -9.963857 -9.963855 -1.100761 -1.099323 -1.026979 -1.005668 -0.919759 -0.916140 -0.734266 -0.718234 -0.685600 -0.658213 -0.586597 -0.519284 -0.512459 -0.486304 -0.484470 -0.474266 -0.467632 -0.434071 -0.412091 -0.405123 -0.402658 -0.397292 -0.397273 -0.386713 -0.385105 -0.375448 -0.374046 -0.297562 -0.288260 -0.281848 -0.254839 -0.232490 -0.232489 -0.155741 -0.153086 -0.079082 -0.078234 0.048019 0.054132 0.057069 0.074635 0.083373 0.093872 0.109783 0.129384 0.142617 0.143456 0.161373 0.162517 0.186187 0.186299 0.200942 0.201330 0.216151 0.232834 0.241051 0.263081 0.271072 0.302562 0.318121 0.329816 0.359305 0.364230 0.368411 0.422843 0.438187 0.440061 0.456106 0.457647 0.484127 0.489759 0.556415 0.556784 0.561456 0.570047 0.575671 0.589730 0.608191 0.616810 0.663565 0.670066 0.710424 0.734119 0.754954 0.784734 0.796938 0.832915 0.833834 0.851067 0.854072 0.906657 0.932908 0.945968 1.043942 1.047410 1.051712 1.060823 1.094646 1.127007 1.148334 1.175682 1.178686 1.363585 1.374587 1.575060 1.592093 1.681297 1.685121 22.365542 22.483474 22.510858 22.516267 31.251604 31.258294 31.403577 31.413050 41.432497 41.449963 41.491488 41.504388 29.116274 29.116319 29.116852 29.116923 22.048778 22.048792 22.043443 22.043773 15.956485 15.954306 15.956731 15.956826 2.493999 2.522590 2.490741 2.660340 2.355924 2.321848 1.584282 1.851126 2.407707 2.080706 1.644352 1.882985 1.903786 2.084208 1.931344 1.444158 1.593054 2.255500 2.271357 1.624986 1.629171 1.376554 1.323740 1.825964 1.883854 1.972436 1.939405 2.382945 2.107830 2.165297 2.492664 2.591181 2.594129 2.540970 2.566350 2.376501 2.370375 2.453312 2.643567 2.511199 1.720186 2.159775 1.247436 2.037902 1.948967 0.928632 0.961801 1.727836 1.470030 2.378983 2.081266 1.430635 1.411195 1.560636 1.721727 1.926970 2.444732 1.954562 2.459406 3.047620 2.169346 1.569502 1.717612 2.346460 3.196881 2.588064 2.311841 3.046107 1.761963 2.802619 2.214815 2.424518 2.432330 2.220091 2.301738 2.245719 2.363254 2.406713 2.280263 2.512002 2.246323 2.567856 2.527658 2.566222 2.527817 2.692281 2.883918 2.778872 2.598549 2.909606 2.678758 2.736623 2.656185 2.616252 2.592402 2.715368 2.948966 2.592842 2.929938 2.900509 3.589582 3.302478 3.708643 4.072183 5.021427 5.082150 5.161180 5.112866 57.414695 57.383927 57.391481 57.395316 80.091161 80.083812 80.063368 80.067498 105.846575 105.845383 105.841996 105.843623 6.723313317600D+02 PT965.800S 2017-04-28T15:27:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N N C C C C H H H H H H -0.177540 -0.177425 -0.162695 -0.162798 -0.143464 -0.143361 0.118236 0.118236 0.195893 0.195976 -0.635495 -0.635525 0.262531 0.279223 0.263232 0.262518 0.279187 0.263272 0.00000 -14.16070 -14.11491 -14.11491 -10.06657 -10.06649 -9.96386 -9.96386 -1.10076 -1.09932 -1.02698 -1.00567 -0.91976 -0.91614 -0.73427 -0.71823 -0.68560 -0.65821 -0.58660 -0.51928 -0.51246 -0.48630 -0.48447 -0.47427 -0.46763 -0.43407 -0.41209 -0.40512 -0.40266 -0.39729 -0.39727 -0.38671 -0.38510 -0.37545 -0.37405 -0.29756 -0.28826 -0.28185 -0.25484 -0.23249 -0.23249 -0.15574 -0.15309 -0.07908 -0.07823 0.04802 0.05413 0.05707 0.07463 0.08337 0.09387 0.10978 0.12938 0.14262 0.14346 0.16137 0.16252 0.18619 0.18630 0.20094 0.20133 0.21615 0.23283 0.24105 0.26308 0.27107 0.30256 0.31812 0.32982 0.35931 0.36423 0.36841 0.42284 0.43819 0.44006 0.45611 0.45765 0.48413 0.48976 0.55642 0.55678 0.56146 0.57005 0.57567 0.58973 0.60819 0.61681 0.66357 0.67007 0.71042 0.73412 0.75495 0.78473 0.79694 0.83291 0.83383 0.85107 0.85407 0.90666 0.93291 0.94597 1.04394 1.04741 1.05171 1.06082 1.09465 1.12701 1.14833 1.17568 1.17869 1.36358 1.37459 1.57506 1.59209 1.68130 1.68512 22.36554 22.48347 22.51086 22.51627 31.25160 31.25829 31.40358 31.41305 41.43250 41.44996 41.49149 41.50439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83624 -18.83624 -18.80591 -18.80591 -14.16070 -14.16070 -14.11491 -14.11491 -10.06657 -10.06649 -9.96386 -9.96386 -1.10076 -1.09932 -1.02698 -1.00567 -0.91976 -0.91614 -0.73427 -0.71823 -0.68560 -0.65821 -0.58660 -0.51928 -0.51246 -0.48630 -0.48447 -0.47427 -0.46763 -0.43407 -0.41209 -0.40512 -0.40266 -0.39729 -0.39727 -0.38671 -0.38510 -0.37545 -0.37405 -0.29756 -0.28826 -0.28185 -0.25484 -0.23249 -0.23249 -0.15574 -0.15309 -0.07908 -0.07823 0.04802 0.05413 0.05707 0.07463 0.08337 0.09387 0.10978 0.12938 0.14262 0.14346 0.16137 0.16252 0.18619 0.18630 0.20094 0.20133 0.21615 0.23283 0.24105 0.26308 0.27107 0.30256 0.31812 0.32982 0.35931 0.36423 0.36841 0.42284 0.43819 0.44006 0.45611 0.45765 0.48413 0.48976 0.55642 0.55678 0.56146 0.57005 0.57567 0.58973 0.60819 0.61681 0.66357 0.67007 0.71042 0.73412 0.75495 0.78473 0.79694 0.83291 0.83383 0.85107 0.85407 0.90666 0.93291 0.94597 1.04394 1.04741 1.05171 1.06082 1.09465 1.12701 1.14833 1.17568 1.17869 1.36358 1.37459 1.57506 1.59209 1.68130 1.68512 22.36554 22.48347 22.51086 22.51627 31.25160 31.25829 31.40358 31.41305 41.43250 41.44996 41.49149 41.50439 0.00000 0.00002 0.34907 0.46388 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00682 0.00305 -0.07431 -0.08174 0.03903 -0.03048 -0.01285 -0.00698 0.03313 -0.02167 -0.01447 0.00645 0.00224 0.01094 0.01778 0.00964 0.01113 -0.04380 -0.03822 0.00173 0.00093 -0.01306 0.01020 0.01204 0.01422 -0.00266 -0.00017 -0.00188 -0.00013 -0.00017 0.00172 -0.00018 0.00046 0.00088 0.00114 -0.00729 -0.00752 -0.01072 -0.00748 0.00138 -0.01697 -0.00892 -0.01397 0.00893 -0.01699 -0.00074 0.00063 0.03008 0.00393 -0.01272 -0.01103 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13258 0.85907 0.98379 0.86306 1.25744 1.05091 1.04858 0.42152 0.30098 0.26255 1.13258 0.85907 0.98379 0.86306 1.25746 1.05091 1.04857 0.42153 0.30122 0.26231 1.13275 0.85884 0.99510 0.92895 1.06887 1.00921 1.21282 0.27760 0.30419 0.41243 1.13275 0.85884 0.99510 0.92895 1.06884 1.00884 1.21323 0.27760 0.30412 0.41250 1.15946 0.83070 0.85724 0.68918 1.00249 1.01790 0.98940 0.16458 0.23096 0.17887 1.15946 0.83070 0.85724 0.68918 1.00248 1.01813 0.98918 0.16458 0.23143 0.17840 1.16053 0.82955 0.96791 0.85183 1.02165 0.79719 0.85560 0.12598 0.10525 0.17816 1.16053 0.82955 0.96791 0.85184 1.02160 0.79720 0.85564 0.12599 0.10542 0.17798 1.17454 0.81392 0.80026 0.24107 0.84810 0.79226 0.84009 0.09947 0.09501 0.09037 1.17454 0.81392 0.80026 0.24107 0.84810 0.79209 0.84025 0.09946 0.09516 0.09024 1.17421 0.81442 0.73580 0.70319 0.81868 0.98487 0.90101 0.10147 0.21040 0.17248 1.17421 0.81442 0.73580 0.70319 0.81868 0.98483 0.90104 0.10147 0.21037 0.17251 0.50416 0.23032 0.50149 0.22422 0.50392 0.22858 0.50416 0.23032 0.50149 0.22422 0.50392 0.22858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N N C C C C H H H H H H -0.180505 -0.180506 -0.200761 -0.200763 -0.120772 -0.120773 0.106347 0.106350 0.204923 0.204920 -0.616533 -0.616531 0.265524 0.274287 0.267492 0.265521 0.274287 0.267494 0.00000 1.27835496e-05 7.77698946e-02 -9.80652082e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.1977 -0.0002 0.1977 -55.7840 -79.7843 -73.9036 0.0065 10.9240 0.0036 14.0400 -9.9603 -4.0796 0.0065 10.9240 0.0036 0.0117 3.1539 -0.0288 0.0276 -22.0249 0.0095 -0.0153 6.1549 -0.0001 15.5838 -1374.3231 -566.0625 -485.8451 0.0150 9.9654 0.0048 -0.0190 -56.7891 0.0763 -375.0305 -312.4813 -197.2286 0.0385 -2.8657 -0.0313 0 -674.9907146 7.045E-9 8.41E-5 10.4383831,-7.4052645,-3.0331186,0.0048475,8.1217337,0.0026926 C01 [X(C4H6N4O4)] 0.0000128 0.0777699 -0.0000981 @ 0.000039465 -0.000015043 0.000063428 -0.000039930 -0.000014185 -0.000061458 -0.000033948 0.000084280 0.000044846 0.000039400 0.000077173 -0.000051756 -0.000096204 0.000184860 0.000148029 0.000099348 0.000180281 -0.000151883 -0.000042845 -0.000180367 -0.000133444 0.000034463 -0.000169308 0.000143261 0.000042179 -0.000050678 -0.000153802 -0.000039206 -0.000055539 0.000148516 -0.000051179 0.000000666 -0.000087718 0.000047755 0.000005480 0.000092114 0.000099193 0.000021516 0.000028056 0.000021539 -0.000001854 0.000013817 0.000062513 -0.000042697 0.000054684 -0.000099166 0.000021359 -0.000029083 -0.000021277 -0.000002320 -0.000013435 -0.000062101 -0.000043626 -0.000054172 168.06719999999996 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNN2N2C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6;s1s5;s2s6s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000024245 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H6N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06719999999996 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNN2N2C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6;s1s5;s2s6s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23175.inp" -scrdir="/scratch/" chk=000024245-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 000024245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000082 0.043158 0.014017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.030438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.6451920396 132 312 132 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06719999999996 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNN2N2C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6;s1s5;s2s6s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.192600 0.000000 4.583503 4.463223 0.000000 4.463330 4.583497 5.259772 0.000000 2.343272 3.272839 2.252215 4.440461 0.000000 3.272843 2.343273 4.440527 2.252212 3.326144 0.000000 3.561720 3.283432 1.266537 4.359307 1.423316 3.246535 0.000000 3.283428 3.561722 4.359500 1.266537 3.246556 1.423315 3.330303 0.000000 1.251828 2.450627 3.508278 3.921946 1.415264 2.496754 2.382621 2.657375 0.000000 2.450629 1.251829 3.921921 3.508276 2.496751 1.415265 2.657366 2.382624 1.545806 0.000000 2.902891 4.612209 2.726351 5.501786 1.471026 4.701276 2.540290 4.377620 2.537895 3.892509 0.000000 4.612225 2.902888 5.501810 2.726342 4.701265 1.471027 4.377578 2.540288 3.892513 2.537894 6.120517 0.000000 3.669812 4.952952 2.734571 6.439278 2.118057 5.436880 2.852780 5.293682 3.260064 4.469240 1.103147 6.786950 0.000000 2.431077 4.825122 3.792993 5.725639 2.086518 4.942233 3.415450 4.589034 2.580747 4.102711 1.099913 6.395061 1.810059 0.000000 3.646649 5.388110 2.724586 5.437735 2.118349 5.068886 2.839820 4.471758 3.246854 4.523397 1.103242 6.479309 1.791154 1.808411 0.000000 4.952966 3.669766 6.439351 2.734736 5.436885 2.118062 5.293658 2.852811 4.469246 3.260047 6.786976 1.103145 7.543365 6.926981 7.120478 0.000000 4.825150 2.431062 5.725535 3.792981 4.942190 2.086512 4.588945 3.415443 4.102706 2.580735 6.395024 1.099912 6.926916 6.670180 6.899107 1.810056 0.000000 5.388114 3.646691 5.437797 2.724404 5.068877 2.118347 4.471726 2.839788 4.523400 3.246871 6.479305 1.103244 7.120445 6.899139 6.700095 1.791155 1.808416 0.000000 C4H6N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06719999999996 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.2,6.2,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNN2N2C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6;s1s5;s2s6s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.2816977 0.6557434 0.6218168 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3336 LenP2D= 11736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.13D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -674.549371106929 -674.493986423905 0.055384683024 -674.823609513277 -0.329623089372 -669.250181938115 5.573427575162 -674.642488558342 -5.392306620227 -674.940108880440 -0.297620322099 -674.981589642307 -0.041480761867 -674.989202274786 -0.007612632479 -674.990653501516 -0.001451226730 -674.990692672205 -0.000039170689 -674.990693678893 -0.000001006688 -674.990697846703 -0.000004167810 -674.990681969642 0.000015877061 -674.990681907275 0.000000062367 -674.990682024150 -0.000000116875 -674.990682085189 -0.000000061038 -674.990682101430 -0.000000016242 -674.990682102293 -0.000000000862 -674.990682102316 -0.000000000023 -674.990682102322 -0.000000000006 -674.990682102 20 6.723315594727e+02 -3.015303014087e+03 9.513355804727e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 3.26D+02 1.10D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 2.54D+02 3.36D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 1.99D+00 1.85D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 1.26D-03 4.19D-03. 45 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 2.49D-07 5.46D-05. 11 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 4.92D-11 7.02D-07. 3 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 7.56D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.772 0.000 90.447 1.718 0.000 84.618 159.003 0.002 246.607 28.149 -0.002 220.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.600S 2017-04-28T15:30:25.000+02:00 -18.83623 -18.83623 -18.80591 -18.80591 -14.16069 -14.16069 -14.11490 -14.11490 -10.06656 -10.06649 -9.96385 -9.96385 -1.10076 -1.09932 -1.02698 -1.00567 -0.91976 -0.91614 -0.73426 -0.71823 -0.68560 -0.65821 -0.58659 -0.51928 -0.51246 -0.48630 -0.48447 -0.47426 -0.46763 -0.43407 -0.41209 -0.40512 -0.40266 -0.39729 -0.39727 -0.38671 -0.38510 -0.37545 -0.37405 -0.29756 -0.28826 -0.28185 -0.25484 -0.23249 -0.23249 -0.15574 -0.15309 -0.07908 -0.07823 0.04802 0.05413 0.05708 0.07465 0.08338 0.09388 0.10979 0.12939 0.14263 0.14347 0.16138 0.16252 0.18619 0.18631 0.20095 0.20135 0.21617 0.23284 0.24106 0.26308 0.27110 0.30258 0.31813 0.32985 0.35928 0.36419 0.36841 0.42285 0.43820 0.44008 0.45611 0.45762 0.48418 0.48979 0.55642 0.55682 0.56147 0.57007 0.57568 0.58974 0.60822 0.61686 0.66357 0.67007 0.71041 0.73412 0.75498 0.78475 0.79694 0.83292 0.83385 0.85108 0.85409 0.90666 0.93290 0.94599 1.04395 1.04739 1.05175 1.06085 1.09464 1.12704 1.14834 1.17568 1.17872 1.36358 1.37459 1.57506 1.59209 1.68129 1.68514 22.36555 22.48348 22.51087 22.51628 31.25161 31.25830 31.40358 31.41306 41.43250 41.44997 41.49149 41.50439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N N C C C C H H H H H H -0.180555 -0.180556 -0.200775 -0.200776 -0.120723 -0.120724 0.106300 0.106302 0.205011 0.205009 -0.616567 -0.616566 0.265534 0.274291 0.267486 0.265531 0.274290 0.267488 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 O O N N N N C C C C -0.180555 -0.180556 -0.200775 -0.200776 -0.120723 -0.120724 0.106300 0.106302 0.205011 0.205009 0.190743 0.190743 0.00000 -6.04067424e-06 -7.77354551e-02 -4.86920211e-05 1.01772470e+02 3.85021291e-04 9.04468838e+01 1.71816643e+00 -2.18719856e-04 8.46179852e+01 -8.6455 -8.2590 -5.9159 0.0004 0.0004 0.0007 44.9687 68.7301 78.2000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9659 68.7287 78.1988 112.7129 114.6922 132.7732 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