Gaussian 09 GINC-KIMIK2124 CBGUSER 000072930 EM64L-G09RevD.01 7-Jun-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 132.07639999999998 0 1 AuxInfo=1/0/N:8,7,9,5,6,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:16OO1N2NC3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s7;s3s8;s1s2s5;s7;s8;s9;s4;s4;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14166.inp" -scrdir="/scratch/" chk=000072930.chk nprocshared=8 mem=31GB #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 000072930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 4 5 5 5 7 7 8 8 9 10 16 10 6 9 6 14 15 6 7 10 8 11 9 12 13 1.3606 0.981 1.2342 1.352 1.3519 1.4176 1.0163 1.0163 1.3856 1.3904 1.4564 1.3905 1.0867 1.3856 1.0839 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 6 14 6 6 7 3 3 4 5 5 8 7 7 9 3 3 8 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 9 14 15 15 7 10 10 4 5 5 8 11 11 9 12 12 8 13 13 2 5 5 111.8509 116.3609 113.7909 113.7886 111.4415 117.9084 122.7693 119.3223 117.7226 124.0438 118.2336 119.7341 121.8703 118.3911 117.9056 121.0328 121.0614 124.0472 115.1765 120.7763 122.2535 112.3982 125.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 6 6 14 14 15 15 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 7 7 12 12 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 6 6 9 9 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 2 5 4 5 8 13 3 5 3 5 3 4 3 4 8 11 8 11 1 2 1 2 9 12 9 12 3 13 3 13 -0.0395 -179.986 179.9847 -0.0017 0.0032 -179.9409 115.5698 -64.4431 -115.3114 64.6758 -0.0001 -179.9864 179.9916 0.0054 0.0006 179.2162 -179.9915 -0.7759 149.9561 -29.9884 -30.0522 150.0032 0.0008 179.8128 -179.242 0.57 -0.0028 179.9383 -179.8148 0.1263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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= 2628 NPrTT= 13758 LenC2= 2534 LenP2D= 9431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.28D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01066 0.01686 0.01730 0.02019 0.02043 0.02208 0.02237 0.02246 0.02266 0.02294 0.02344 0.04134 0.06383 0.13980 0.14420 0.15926 0.16011 0.16604 0.16920 0.21748 0.22574 0.23318 0.24552 0.24909 0.26637 0.33206 0.35138 0.35361 0.35449 0.36300 0.39777 0.44328 0.44798 0.45395 0.45914 0.47709 0.49640 0.50754 0.53483 0.54348 0.61668 0.85235 RFO step: Lambda=-5.03286914D-07. 1 2 0.00097653 0.00000086 0.00000058 0.00000009 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 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 2.65146 1.87913 2.39823 2.60896 2.55963 2.58443 1.92437 1.93775 2.73581 2.68351 2.76882 2.65528 2.06645 2.68445 2.06514 2.07263 1.89122 2.06204 2.05511 2.07659 2.15148 2.05896 2.09887 2.12536 2.02574 2.12468 2.13276 2.09603 2.06772 2.11944 2.05717 2.12313 2.10288 2.16749 2.01291 2.10278 2.09832 1.98464 2.20022 -0.00097 -3.14150 -3.14136 -0.00054 0.00051 -3.14151 -0.00085 3.14151 3.14138 0.00056 0.00034 3.14112 -3.14150 -0.00072 -0.00009 -3.14146 -3.14143 0.00038 3.13981 -0.00065 -0.00204 3.14069 0.00006 3.14121 3.14142 -0.00061 -0.00028 -3.14142 -3.14144 0.00060 -0.00023 -0.00003 0.00035 0.00005 -0.00008 0.00024 0.00011 0.00006 0.00011 0.00000 -0.00007 -0.00009 0.00001 0.00006 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00007 -0.00006 0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00006 -0.00006 0.00001 0.00003 0.00002 0.00005 0.00007 0.00008 0.00005 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00005 -0.00077 -0.00004 0.00053 0.00012 -0.00016 0.00050 0.00024 0.00023 0.00037 0.00000 -0.00011 -0.00018 0.00004 0.00015 0.00002 0.00004 -0.00007 0.00001 -0.00004 -0.00048 0.00053 0.00009 -0.00003 -0.00006 0.00018 -0.00020 0.00002 0.00000 -0.00015 0.00015 -0.00003 0.00005 -0.00002 0.00013 -0.00005 -0.00008 -0.00012 0.00023 -0.00011 0.00089 -0.00044 -0.00031 0.00084 -0.00038 0.00015 0.00067 -0.00049 0.00119 0.00003 -0.00078 0.00044 -0.00129 -0.00007 0.00024 -0.00022 0.00076 0.00029 0.00211 0.00070 0.00158 0.00017 0.00020 0.00023 0.00068 0.00070 -0.00014 -0.00070 -0.00017 -0.00072 -0.00078 -0.00004 0.00054 0.00012 -0.00017 0.00044 0.00023 0.00024 0.00038 0.00000 -0.00013 -0.00018 0.00004 0.00015 0.00002 0.00004 -0.00007 0.00002 -0.00003 -0.00052 0.00055 0.00010 -0.00005 -0.00005 0.00021 -0.00022 0.00001 0.00000 -0.00019 0.00019 -0.00004 0.00007 -0.00002 0.00014 -0.00005 -0.00009 -0.00012 0.00025 -0.00013 0.00082 -0.00050 -0.00028 0.00088 -0.00037 0.00017 0.00066 -0.00050 0.00121 0.00004 -0.00083 0.00040 -0.00135 -0.00012 0.00025 -0.00019 0.00078 0.00034 0.00218 0.00077 0.00163 0.00023 0.00023 0.00025 0.00068 0.00070 -0.00018 -0.00075 -0.00021 -0.00077 2.65068 1.87910 2.39877 2.60908 2.55946 2.58487 1.92460 1.93799 2.73619 2.68351 2.76868 2.65510 2.06649 2.68460 2.06516 2.07267 1.89115 2.06205 2.05508 2.07608 2.15203 2.05906 2.09882 2.12531 2.02595 2.12446 2.13277 2.09603 2.06753 2.11963 2.05713 2.12320 2.10286 2.16763 2.01286 2.10270 2.09820 1.98489 2.20009 -0.00015 3.14119 3.14154 0.00034 0.00014 -3.14134 -0.00019 3.14101 -3.14060 0.00060 -0.00049 3.14152 3.14033 -0.00085 0.00016 3.14153 -3.14065 0.00073 -3.14119 0.00013 -0.00040 3.14091 0.00029 3.14146 -3.14108 0.00010 -0.00046 3.14102 3.14154 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000067 0.003940 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.444099e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 4 5 5 5 7 7 8 8 9 10 16 10 6 9 6 14 15 6 7 10 8 11 9 12 13 1.4031 0.9944 1.2691 1.3806 1.3545 1.3676 1.0183 1.0254 1.4477 1.4201 1.4652 1.4051 1.0935 1.4205 1.0928 1.0968 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 10 6 6 6 14 6 6 7 3 3 4 5 5 8 7 7 9 3 3 8 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 9 14 15 15 7 10 10 4 5 5 8 11 11 9 12 12 8 13 13 2 5 5 108.359 118.1459 117.7494 118.98 123.2706 117.9697 120.2564 121.7739 116.0665 121.7352 122.1983 120.0937 118.4713 121.435 117.8674 121.6464 120.4862 124.1881 115.3312 120.4807 120.2251 113.7113 126.0635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 9 9 6 6 14 14 15 15 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 7 7 12 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 10 10 6 6 9 9 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 2 5 4 5 8 13 3 5 3 5 3 4 3 4 8 11 8 11 1 2 1 2 9 12 9 12 3 13 3 -0.0556 180.0051 180.0131 -0.0307 0.0293 -179.9952 -0.0488 179.9952 -180.012 0.032 0.0194 179.9729 180.0051 -0.0414 -0.0054 180.0074 -179.9908 0.0219 -180.1019 -0.037 -0.1168 179.9481 0.0033 179.9784 -180.0098 -0.0348 -0.0158 180.0099 180.0089 -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 = 0.0001|-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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,7,9,5,6,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:16OO1N2NC3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s7;s3s8;s1s2s5;s7;s8;s9;s4;s4;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.273069 0.000000 4.715074 4.313709 0.000000 4.093513 2.755149 2.370803 0.000000 2.341495 2.392539 2.417700 2.405875 0.000000 3.591984 2.977936 1.351965 1.417646 1.385635 0.000000 2.732274 3.567511 2.795407 3.669774 1.390423 2.378404 0.000000 4.097240 4.757299 2.417655 4.146354 2.405150 2.728708 1.390538 0.000000 4.868368 5.001893 1.351907 3.592135 2.728690 2.297514 2.378436 1.385599 0.000000 1.360619 1.234192 3.753409 2.844678 1.456416 2.495138 2.457200 3.733578 4.185106 0.000000 2.473061 3.857264 3.881673 4.570487 2.170185 3.381909 1.086681 2.133416 3.359453 2.699854 0.000000 4.762649 5.691583 3.390634 5.229905 3.395148 3.812290 2.159278 1.083909 2.155117 4.614114 2.466196 0.000000 5.931194 6.061014 2.062313 4.431347 3.813024 3.261503 3.374446 2.153115 1.085079 5.269370 4.270788 2.500072 0.000000 3.954704 2.741501 3.048323 1.016283 2.746163 2.050593 4.045650 4.650222 4.202133 2.871274 4.852584 5.718629 5.056656 0.000000 4.216528 2.417595 3.046813 1.016281 2.747648 2.050566 4.046518 4.649980 4.200925 2.874279 4.849572 5.717448 5.054588 1.679512 0.000000 0.980965 2.388094 5.581075 4.653334 3.208690 4.378086 3.692453 5.067975 5.819570 1.951185 3.357576 5.716490 6.889954 4.411666 4.646851 0.000000 2.3749096 1.2172153 0.8316703 -9.98237 -9.94834 -9.93926 -9.93702 -9.92640 -1.05096 -0.96227 -0.90111 -0.81314 -0.77047 -0.70939 -0.63811 -0.59192 -0.56822 -0.50347 -0.47034 -0.46442 -0.45320 -0.43222 -0.42036 -0.41482 -0.37985 -0.36633 -0.36134 -0.34618 -0.29650 -0.27900 -0.26015 -0.24963 -0.21543 -0.18183 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-0.00639 0.00874 -0.01364 -0.00756 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13228 0.85945 0.95040 0.87139 1.07095 1.16392 1.24399 0.26833 0.37048 0.47948 1.13249 0.85919 0.97284 0.85212 1.23088 1.12696 1.03493 0.35282 0.31686 0.35569 1.15982 0.83018 0.90007 0.74200 0.98722 1.11344 0.81648 -0.04490 0.15888 0.26408 1.15915 0.83120 0.82966 0.72658 1.10786 1.06757 0.95766 0.34453 0.35644 0.18458 1.17422 0.81391 0.75941 0.36454 0.90163 0.94791 0.82513 -0.06943 -0.10428 0.22779 1.17437 0.81398 0.76946 0.35992 0.89381 0.89400 0.77267 0.08740 0.14004 0.20875 1.17439 0.81400 0.76277 0.50915 0.94513 0.95380 0.72222 0.01525 0.14112 0.20759 1.17434 0.81412 0.75688 0.48895 0.93332 0.94613 0.76656 -0.04027 0.09192 0.23658 1.17441 0.81412 0.77447 0.47954 0.97088 0.89139 0.73635 0.16206 0.13437 0.21139 1.17453 0.81386 0.80614 0.20850 0.93748 0.79699 0.75403 0.15314 0.11069 0.15521 0.51569 0.21099 0.51710 0.23886 0.52091 0.22298 0.49997 0.20860 0.49498 0.19305 0.47585 0.13436 -1.3783 4.1756 0.3177 4.4086 -51.1196 -60.0396 -57.2528 3.7691 -3.7461 -1.3071 5.0177 -3.9023 -1.1154 3.7691 -3.7461 -1.3071 -7.9436 24.0650 0.5832 -14.6959 35.3579 9.5834 -3.9891 -6.3820 -4.8722 3.0928 -869.9302 -591.4839 -79.1399 -61.5211 -37.1382 45.8008 4.2554 2.9552 -0.0090 -254.2359 -191.5212 -103.5767 0.3793 -4.8685 -0.8803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,7,9,5,6,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:16OO1N2NC3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s7;s3s8;s1s2s5;s7;s8;s9;s4;s4;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.317760 0.000000 4.872423 4.329721 0.000000 4.308986 2.720008 2.331479 0.000000 2.401844 2.438575 2.470752 2.465019 0.000000 3.746797 2.950314 1.380602 1.367619 1.447726 0.000000 2.778252 3.707918 2.841052 3.727583 1.420052 2.457817 0.000000 4.183363 4.884034 2.452549 4.170700 2.447829 2.804293 1.405113 0.000000 5.006379 5.075009 1.354497 3.568912 2.781283 2.346267 2.420391 1.420548 0.000000 1.403092 1.269090 3.799129 2.916743 1.465194 2.525930 2.520823 3.800740 4.245744 0.000000 2.398570 3.996450 3.934421 4.620951 2.166305 3.447216 1.093518 2.184675 3.428925 2.727738 0.000000 4.847641 5.855939 3.426180 5.261617 3.449645 3.896153 2.186305 1.092825 2.188011 4.702472 2.548795 0.000000 6.083914 6.142186 2.075774 4.406862 3.877568 3.317221 3.423579 2.191240 1.096790 5.341474 4.354670 2.531318 0.000000 5.324011 3.676907 2.471768 1.018333 3.368955 2.050432 4.508063 4.703707 3.821779 3.934456 5.477204 5.766053 4.459099 0.000000 3.930864 1.946597 3.267092 1.025412 2.656194 2.069000 4.058195 4.779769 4.405495 2.546080 4.781565 5.866336 5.322572 1.798379 0.000000 0.994394 2.360105 5.696328 4.803279 3.246203 4.474361 3.767262 5.171804 5.942702 1.958671 3.365743 5.839943 7.029674 5.817386 4.233351 0.000000 2.2831993 1.1952279 0.7845339 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= 111 111 111 111 111 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 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= 2628 NPrTT= 13758 LenC2= 2527 LenP2D= 9363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -491.355480038745 -491.419885017708 -0.064404978963 -491.463627517662 -0.043742499954 -491.099420303509 0.364207214152 -491.527905121859 -0.428484818350 -491.552080150861 -0.024175029002 -491.559967950477 -0.007887799616 -491.560197945292 -0.000229994814 -491.560215484455 -0.000017539163 -491.560219116037 -0.000003631582 -491.560207036740 0.000012079297 -491.560207197739 -0.000000160999 -491.560207180010 0.000000017728 -491.560207227250 -0.000000047239 -491.560207230740 -0.000000003491 -491.560207230810 -0.000000000070 -491.560207230830 -0.000000000020 -491.560207230832 -0.000000000002 -491.560207231 18 4.900860604680e+02 -2.160471416525e+03 6.734071181105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21037023. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42251558e-01 1.64280020e+00 1.24983878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.000845441 0.027598212 0.012298670 -0.025550272 -0.022971631 -0.011464402 0.003125416 -0.005032027 0.001095603 0.006589072 -0.017172347 0.003126035 0.000066766 0.027219345 -0.000255286 -0.000445743 -0.034908566 0.000348861 0.002370905 0.026526079 -0.002214869 0.000778550 0.013847779 -0.001669167 0.018348854 -0.009386009 0.001277385 0.006824383 -0.004975390 -0.002356462 -0.006396192 0.002456087 0.000890739 0.004060704 0.005163622 -0.000599913 0.008215492 -0.000130379 -0.000187687 -0.003484062 -0.004336143 0.005381422 -0.004214879 -0.002461593 -0.003927731 -0.011134434 -0.001437039 -0.001743198 0.034908566 0.011519427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -491.612957002284 -491.612973655256 -0.000016652972 -491.612970525490 0.000003129767 -491.612974147221 -0.000003621732 -491.612974258311 -0.000000111090 -491.612974266421 -0.000000008110 -491.612974267352 -0.000000000931 -491.612974267366 -0.000000000014 -491.612974267376 -0.000000000010 -491.612974267 9 4.893806773836e+02 -2.144150930898e+03 6.657920160721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21035905. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 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 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 -18.815187 -18.772310 -14.016629 -14.002240 -10.044634 -9.996066 -9.949227 -9.935186 -9.932341 -9.914367 -1.020847 -0.939173 -0.895030 -0.825367 -0.750974 -0.695531 -0.621540 -0.584270 -0.559461 -0.491017 -0.485493 -0.472807 -0.440661 -0.415613 -0.409221 -0.404256 -0.371108 -0.369426 -0.354095 -0.338979 -0.296540 -0.280151 -0.263820 -0.244594 -0.217176 -0.201063 -0.097265 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-0.70280 0.02817 -0.42806 -0.56257 0.19296 0.49525 -0.81511 -0.71531 0.15033 -0.16682 -0.24214 0.03399 0.12656 0.13392 -0.12136 0.31590 -0.02773 -0.05298 0.06703 -0.02432 -0.04756 0.02191 -0.00427 -0.00328 -0.01132 -0.00167 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13235 0.85939 0.95194 0.89337 1.04884 1.12387 1.27544 0.27209 0.36281 0.51902 1.13251 0.85921 0.96850 0.87132 1.20943 1.12498 1.04730 0.37614 0.31483 0.40512 1.15972 0.83038 0.88563 0.73542 0.95182 1.11001 0.87399 -0.02217 0.22879 0.30428 1.15909 0.83127 0.82351 0.75197 1.02326 0.96219 1.16351 0.21089 0.18879 0.50970 1.17422 0.81409 0.74641 0.41647 0.87631 0.91102 0.86397 -0.06991 -0.10925 0.26306 1.17445 0.81401 0.77606 0.29977 0.88317 0.88643 0.76444 0.06907 0.07755 0.18019 1.17444 0.81404 0.76163 0.54338 0.93826 0.94538 0.70876 0.00328 0.14102 0.21016 1.17434 0.81422 0.74964 0.50856 0.91618 0.92358 0.79303 -0.02197 0.07857 0.26266 1.17448 0.81418 0.77416 0.49415 0.95584 0.88576 0.72405 0.13979 0.13259 0.21516 1.17462 0.81390 0.80414 0.23599 0.92140 0.78660 0.73667 0.13186 0.07101 0.17566 0.51117 0.21002 0.51303 0.25250 0.51597 0.24431 0.48771 0.18519 0.46986 0.15270 0.47181 0.14251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C H H H H H H -0.439127 -0.309340 -0.057868 -0.624183 0.113615 0.074863 -0.240360 -0.198806 -0.310161 0.148152 0.278812 0.234472 0.239711 0.327103 0.377440 0.385676 0.00000 -9.08981664e-02 4.43437023e-01 -3.11155319e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2310 1.1271 -0.0791 1.1533 -53.0551 -50.8088 -60.3450 0.0785 0.0048 -0.6376 1.6812 3.9275 -5.6087 0.0785 0.0048 -0.6376 0.7323 -25.3853 -5.0794 -1.1205 32.2087 -3.8578 -1.1320 -2.9208 -0.2210 0.1371 -919.0172 -498.5924 -63.6471 -59.5209 2.9110 30.0384 8.3735 -1.8492 21.0017 -268.0137 -198.8552 -122.1319 5.6243 -2.7357 -0.5014 0 -491.6129743 6.984E-9 1.174E-4 1.2499081,2.9200009,-4.169909,0.0583709,0.0035505,-0.474028 C01 [X(C6H6N2O2)] -0.0908982 0.443437 -0.0311155 @ 0.000059752 -0.000200665 -0.000056246 -0.000228246 -0.000260104 -0.000016274 0.000101156 0.000064547 -0.000048893 -0.000129941 -0.000210721 -0.000018548 -0.000108684 0.000092928 -0.000050451 0.000088303 0.000117400 0.000076744 0.000082630 -0.000015120 0.000030153 -0.000104768 0.000061898 -0.000028134 -0.000043583 -0.000129876 0.000030536 0.000207253 0.000496707 0.000095003 0.000002224 0.000009379 -0.000018986 0.000006215 -0.000001136 0.000017318 0.000008711 0.000002186 -0.000012869 0.000088951 -0.000073065 0.000018222 -0.000061545 0.000058094 -0.000026455 0.000031573 -0.000012453 0.000008883 132.07639999999998 AuxInfo=1/0/N:8,7,9,5,6,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:16OO1N2NC3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s7;s3s8;s1s2s5;s7;s8;s9;s4;s4;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000072930 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,7,9,5,6,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:16OO1N2NC3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s7;s3s8;s1s2s5;s7;s8;s9;s4;s4;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15411.inp" -scrdir="/scratch/" chk=000072930-Freq.chk nprocshared=8 mem=31GB #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 000072930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000557 0.000124 0.003184 0.000942 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -6.550859e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 497.3652934278 112 264 112 36 36 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 0 132.07639999999998 AuxInfo=1/0/N:8,7,9,5,6,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:16OO1N2NC3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s7;s3s8;s1s2s5;s7;s8;s9;s4;s4;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.317760 0.000000 4.872423 4.329721 0.000000 4.308986 2.720008 2.331479 0.000000 2.401844 2.438574 2.470752 2.465018 0.000000 3.746797 2.950313 1.380602 1.367619 1.447725 0.000000 2.778252 3.707917 2.841052 3.727582 1.420052 2.457816 0.000000 4.183363 4.884033 2.452549 4.170699 2.447829 2.804293 1.405113 0.000000 5.006380 5.075009 1.354497 3.568912 2.781284 2.346268 2.420391 1.420548 0.000000 1.403093 1.269090 3.799128 2.916742 1.465194 2.525929 2.520823 3.800740 4.245744 0.000000 2.398569 3.996450 3.934421 4.620950 2.166305 3.447216 1.093518 2.184675 3.428925 2.727738 0.000000 4.847642 5.855939 3.426180 5.261617 3.449646 3.896153 2.186306 1.092825 2.188011 4.702472 2.548796 0.000000 6.083914 6.142186 2.075775 4.406862 3.877569 3.317221 3.423579 2.191240 1.096790 5.341474 4.354670 2.531318 0.000000 5.324011 3.676907 2.471768 1.018333 3.368954 2.050432 4.508062 4.703707 3.821779 3.934455 5.477204 5.766052 4.459098 0.000000 3.930865 1.946597 3.267091 1.025411 2.656194 2.069000 4.058194 4.779768 4.405494 2.546080 4.781565 5.866336 5.322572 1.798379 0.000000 0.994393 2.360105 5.696328 4.803278 3.246203 4.474360 3.767262 5.171803 5.942702 1.958672 3.365742 5.839943 7.029674 5.817386 4.233352 0.000000 C6H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,7,9,5,6,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:16OO1N2NC3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s7;s3s8;s1s2s5;s7;s8;s9;s4;s4;s1;/rC:;;;;;;;;;;;;;;;; 2.2831998 1.1952280 0.7845340 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= 2628 NPrTT= 13758 LenC2= 2527 LenP2D= 9363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -491.425355535650 -491.484826865366 -0.059471329716 -491.530440403713 -0.045613538346 -491.118189133370 0.412251270343 -491.575587069515 -0.457397936146 -491.608805239983 -0.033218170468 -491.612698147261 -0.003892907278 -491.612958452796 -0.000260305535 -491.612967635457 -0.000009182662 -491.612971525559 -0.000003890102 -491.612980414524 -0.000008888965 -491.612980383137 0.000000031387 -491.612980524080 -0.000000140943 -491.612980580034 -0.000000055954 -491.612980592765 -0.000000012732 -491.612980593384 -0.000000000618 -491.612980593443 -0.000000000060 -491.612980593437 0.000000000007 -491.612980593449 -0.000000000013 -491.612980593 19 4.893806230629e+02 -2.144150881119e+03 6.657919840351e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21036089. IVT= 57966 IEndB= 57966 NGot= 4160749568 MDV= 4140666647 LenX= 4140666647 LenY= 4140653662 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= 6328 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= 4160749292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21028263. 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= 6328 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= 5.36D-15 1.96D-09 XBig12= 3.38D+02 1.28D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.36D-15 1.96D-09 XBig12= 8.56D+01 1.99D+00. 48 vectors produced by pass 2 Test12= 5.36D-15 1.96D-09 XBig12= 3.58D-01 8.48D-02. 48 vectors produced by pass 3 Test12= 5.36D-15 1.96D-09 XBig12= 3.48D-04 3.16D-03. 41 vectors produced by pass 4 Test12= 5.36D-15 1.96D-09 XBig12= 7.82D-08 3.11D-05. 9 vectors produced by pass 5 Test12= 5.36D-15 1.96D-09 XBig12= 7.05D-12 3.43D-07. 2 vectors produced by pass 6 Test12= 5.36D-15 1.96D-09 XBig12= 9.02D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 244 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.130 4.787 103.288 -0.004 0.004 34.782 248.747 16.415 238.506 -0.026 0.002 49.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT271.600S Wed Jun 7 10:51:35 2017 -18.81519 -18.77232 -14.01663 -14.00224 -10.04464 -9.99607 -9.94923 -9.93519 -9.93234 -9.91437 -1.02085 -0.93918 -0.89503 -0.82537 -0.75098 -0.69553 -0.62154 -0.58427 -0.55946 -0.49102 -0.48549 -0.47281 -0.44066 -0.41561 -0.40922 -0.40426 -0.37111 -0.36943 -0.35410 -0.33898 -0.29654 -0.28015 -0.26382 -0.24460 -0.21718 -0.20106 -0.09726 -0.04526 -0.00841 0.03489 0.08361 0.10026 0.10811 0.11716 0.13717 0.13910 0.15848 0.17507 0.19663 0.20610 0.21879 0.24393 0.25798 0.26250 0.28007 0.28883 0.30711 0.32737 0.34914 0.34981 0.36785 0.37596 0.38138 0.39546 0.40292 0.41114 0.42133 0.44217 0.45307 0.46794 0.48765 0.52458 0.55411 0.58357 0.60252 0.60612 0.64067 0.64478 0.65383 0.67435 0.69469 0.74745 0.77817 0.78515 0.81751 0.85965 0.88205 0.91964 0.93335 0.97126 1.01938 1.04893 1.07029 1.09037 1.13100 1.14289 1.24993 1.33468 1.40151 1.50484 1.58813 1.71734 22.25754 22.45860 22.54076 22.57392 22.64539 22.72048 31.46136 31.54729 41.45809 41.53698 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 C C C C C C H H H H H H -0.439111 -0.309313 -0.057863 -0.624198 0.113590 0.074921 -0.240392 -0.198783 -0.310154 0.148073 0.278822 0.234464 0.239709 0.327107 0.377449 0.385680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.053430 -0.309313 -0.057863 0.080357 0.113590 0.074921 0.038430 0.035681 -0.070445 0.148073 0.00000 1.16492785e-01 -4.38536208e-01 6.17889175e-05 1.20129634e+02 4.78671640e+00 1.03288268e+02 -4.12970952e-03 3.74393055e-03 3.47818651e+01 -6.9058 -6.7861 -0.0007 0.0002 0.0004 9.7861 95.4209 132.3023 226.4012 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 95.4203 132.3019 226.4011 232.0211 354.3317 408.0833 418.8302 491.4946 519.9765 557.9832 568.1848 591.5809 612.1557 694.7982 713.5549 727.6955 780.2621 816.3614 877.5884 956.6474 971.7806 984.8477 1011.3102 1069.7490 1130.8497 1166.3573 1281.3051 1329.4830 1344.4964 1353.5182 1436.4070 1466.5515 1525.1486 1575.9803 1606.4806 1628.0089 3128.1030 3165.3962 3185.6908 3434.9660 3533.8998 3645.9146 7.9865 5.8176 4.6758 5.7602 5.0073 5.9570 3.5373 4.4944 2.3057 7.3078 1.2376 1.2571 5.1316 3.4901 5.4386 1.2508 1.9914 2.4048 5.8735 1.4157 3.5036 1.3666 2.7843 2.1015 1.3357 1.5173 1.6097 2.9372 4.2411 2.4852 2.4193 2.7797 3.2150 5.1265 2.0039 6.5796 1.0902 1.0901 1.0995 1.0517 1.0642 1.0991 0.0428 0.0600 0.1412 0.1827 0.3704 0.5845 0.3656 0.6397 0.3673 1.3405 0.2354 0.2592 1.1330 0.9927 1.6315 0.3902 0.7143 0.9443 2.6652 0.7633 1.9494 0.7809 1.6778 1.4169 1.0064 1.2162 1.5570 3.0588 4.5170 2.6825 2.9410 3.5224 4.4062 7.5020 3.0470 10.2745 6.2854 6.4352 6.5743 7.3111 7.8306 8.6076 0.0001 0.3565 11.8603 0.3938 18.6355 1.7829 12.5380 7.1332 25.4168 2.5852 18.2228 278.0963 36.7270 0.7860 8.1634 114.7882 96.9097 0.6024 6.7155 0.0099 43.9868 0.8540 252.1097 7.6310 83.7672 72.8012 6.4900 110.5726 19.1481 33.0781 19.3387 19.8014 139.2103 146.0362 220.6052 404.3070 20.9462 5.0506 11.2978 98.0148 55.7501 82.3458 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.45 0.00 0.00 -0.38 0.00 0.00 0.19 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.35 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 0.26 0.00 0.00 -0.12 0.00 0.00 0.41 0.00 0.00 0.02 0.00 0.00 0.28 0.00 0.00 0.22 0.00 0.00 -0.32 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 -0.24 0.00 0.00 -0.07 0.00 0.00 0.25 0.00 0.00 0.04 0.00 0.00 -0.36 0.00 0.00 -0.11 0.00 0.00 0.56 0.00 0.00 -0.19 0.00 0.00 -0.29 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.00 0.32 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 -0.56 0.00 0.00 -0.18 0.00 0.00 -0.40 0.00 0.00 -0.24 0.00 0.00 -0.32 0.28 0.15 0.00 -0.24 0.13 0.00 0.06 0.05 0.00 0.17 -0.16 0.00 -0.03 -0.17 0.00 0.07 -0.10 0.00 -0.14 -0.11 0.00 -0.16 0.05 0.00 -0.05 0.11 0.00 -0.03 -0.03 0.00 -0.25 -0.18 0.00 -0.26 0.10 0.00 -0.04 0.21 0.00 0.23 -0.12 0.00 0.19 -0.28 0.00 0.24 0.43 0.00 0.30 -0.07 0.00 0.14 -0.11 0.00 -0.03 0.00 0.00 -0.28 0.10 0.00 0.06 -0.02 0.00 -0.02 -0.02 0.00 -0.10 0.05 0.00 -0.12 0.08 0.00 -0.12 0.07 0.00 0.14 -0.10 0.00 -0.18 -0.01 0.00 -0.11 0.07 0.00 -0.12 0.12 0.00 -0.51 -0.07 0.00 -0.31 0.40 0.00 0.28 0.13 0.00 0.01 0.14 0.00 0.36 0.00 0.00 -0.21 -0.01 0.00 0.13 -0.23 0.00 -0.01 0.04 0.00 -0.18 -0.07 0.00 -0.05 0.05 0.00 -0.08 0.03 0.00 -0.19 -0.04 0.00 0.08 0.14 0.00 -0.10 0.02 0.00 0.00 -0.02 0.00 -0.19 -0.10 0.00 0.45 0.00 0.00 0.17 -0.57 0.00 0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 -0.23 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 0.63 0.00 0.00 -0.01 0.00 0.00 -0.36 0.00 0.00 0.31 0.00 0.00 -0.02 0.00 0.00 0.40 0.20 -0.06 0.00 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