Gaussian 09 GINC-KIMIK2033 CBGUSER 000230875 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.0965999999999 0 1 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26OOO1O1NNCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;s1;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3354.inp" -scrdir="/scratch/" chk=000230875.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230875 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 13 14 14 11 13 12 14 11 12 7 8 11 9 10 12 8 15 16 17 18 10 19 20 21 22 14 23 24 25 26 1.3876 1.4543 1.3876 1.4543 1.2098 1.2098 1.497 1.494 1.4234 1.497 1.494 1.4234 1.5147 1.0952 1.1004 1.095 1.0956 1.5148 1.0951 1.1004 1.095 1.0956 1.5274 1.1055 1.1083 1.1055 1.1083 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 12 7 8 9 10 5 5 8 8 15 5 5 7 7 17 6 6 10 10 19 6 6 9 9 21 1 1 3 2 2 4 1 1 1 14 14 23 2 2 2 13 13 25 1 2 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 11 11 12 12 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 3 5 5 4 6 6 14 23 24 23 24 24 13 25 26 25 26 26 117.1572 117.1546 119.8374 122.0962 119.8394 122.1004 114.9528 119.9897 121.0228 119.8295 112.0344 120.2544 114.7907 120.1704 120.8423 111.7943 114.9544 119.9885 121.0246 119.8247 112.0367 120.2537 114.7914 120.1689 120.8436 111.7946 123.1296 109.9236 126.6871 123.1289 109.9205 126.6901 108.3659 102.3211 110.1637 112.7107 112.1897 110.6114 108.3671 102.3208 110.1635 112.7109 112.1894 110.6109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 13 13 11 11 11 14 14 12 12 12 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 15 15 16 16 19 19 20 20 1 1 1 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 13 13 13 12 12 14 14 14 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 3 5 14 23 24 4 6 13 25 26 15 16 17 18 1 3 1 3 19 20 21 22 2 4 2 4 17 18 17 18 21 22 21 22 2 25 26 2 25 26 2 25 26 11.0432 -174.46 92.1224 -148.6089 -30.9595 11.0461 -174.4656 92.1073 -148.6234 -30.9748 134.8966 -3.373 -0.6149 -138.5898 106.0398 -79.7081 33.6795 -152.0683 134.8906 -3.3837 -0.6119 -138.5873 106.1153 -79.6418 33.7509 -152.0062 -147.8946 0.0254 0.2609 148.1809 -147.8942 0.026 0.2602 148.1804 -96.8778 150.6213 24.9707 150.6217 38.1208 -87.5298 24.9704 -87.5305 146.8189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5547 LenP2D= 18978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.40D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00626 0.00669 0.00989 0.01161 0.01383 0.02024 0.02180 0.02278 0.03327 0.03342 0.03347 0.03613 0.03803 0.03975 0.04578 0.04830 0.05383 0.05515 0.06276 0.06389 0.06638 0.08127 0.08682 0.10230 0.10567 0.11566 0.11804 0.12202 0.12251 0.12438 0.13834 0.14106 0.15224 0.16022 0.16139 0.17434 0.17755 0.23627 0.24830 0.24997 0.25047 0.27075 0.27441 0.28240 0.28812 0.29201 0.29803 0.31267 0.31794 0.32335 0.32782 0.32950 0.33090 0.33241 0.33657 0.33794 0.34139 0.34182 0.34190 0.34227 0.34302 0.34341 0.34743 0.38223 0.39346 0.41241 0.42099 0.47867 0.48036 0.84548 0.91835 1.00245 RFO step: Lambda=-8.75191099D-07. 1 2 3 0.00165208 0.00000157 0.00000000 0.00000106 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.66155 2.79967 2.66144 2.79959 2.38257 2.38257 2.79522 2.80068 2.61243 2.79521 2.80064 2.61244 2.90690 2.06783 2.07094 2.06896 2.06747 2.90691 2.06783 2.07094 2.06895 2.06748 2.89834 2.08387 2.08766 2.08388 2.08766 2.03068 2.03067 2.21202 2.23342 2.21207 2.23344 2.02132 2.04178 2.09485 2.03340 2.02988 2.03431 2.02037 2.03671 2.09048 2.03614 2.02133 2.04172 2.09485 2.03339 2.02992 2.03436 2.02035 2.03679 2.09047 2.03608 2.17031 1.91026 2.20096 2.17031 1.91020 2.20100 1.94660 1.81493 1.92105 1.92237 1.92990 1.92611 1.94663 1.81503 1.92096 1.92247 1.92980 1.92609 0.19402 -3.00608 1.52502 -2.68694 -0.62380 0.19213 -3.00853 1.52405 -2.68771 -0.62459 2.27863 -0.21728 0.17954 -2.31555 2.34950 -0.85187 0.92535 -2.27603 2.27862 -0.21730 0.17954 -2.31549 2.34933 -0.85263 0.92511 -2.27685 -2.61818 0.00048 -0.01181 2.60685 -2.61813 0.00052 -0.01172 2.60694 -1.54371 2.73337 0.59987 2.73357 0.72747 -1.40603 0.60005 -1.40605 2.74363 -0.00001 -0.00004 -0.00003 0.00000 -0.00021 -0.00024 -0.00010 -0.00002 0.00024 -0.00009 -0.00001 0.00022 0.00005 -0.00002 -0.00004 0.00001 0.00002 0.00006 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00013 0.00022 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00006 -0.00001 -0.00003 0.00006 -0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00004 0.00006 0.00000 0.00002 0.00004 0.00000 -0.00002 0.00011 -0.00019 0.00008 0.00014 -0.00019 0.00004 0.00015 -0.00004 -0.00004 -0.00005 -0.00002 0.00001 0.00006 -0.00003 -0.00001 -0.00007 0.00003 0.00000 -0.00005 -0.00009 0.00004 0.00003 -0.00001 0.00004 0.00006 0.00012 0.00005 0.00004 0.00001 -0.00001 0.00003 0.00003 0.00005 0.00001 -0.00002 -0.00006 0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00002 -0.00006 -0.00003 0.00000 0.00003 -0.00005 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00013 -0.00014 -0.00013 -0.00011 -0.00009 -0.00010 -0.00004 0.00017 0.00034 -0.00003 0.00018 0.00033 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00005 0.00003 -0.00064 -0.00044 -0.00065 -0.00046 -0.00016 0.00008 0.00001 0.00015 -0.00008 -0.00016 0.00009 -0.00009 0.00007 0.00007 -0.00016 0.00008 0.00000 0.00015 -0.00008 -0.00013 0.00009 -0.00009 0.00007 0.00005 0.00013 -0.00015 0.00000 0.00016 -0.00015 -0.00002 0.00012 0.00013 -0.00001 -0.00007 -0.00009 -0.00008 0.00005 0.00006 0.00008 -0.00014 0.00002 -0.00006 -0.00094 -0.00107 -0.00032 -0.00027 -0.00029 0.00018 0.00004 0.00081 0.00071 0.00070 0.00034 0.00061 -0.00068 -0.00071 0.00062 0.00049 0.00135 0.00122 0.00037 0.00063 -0.00070 -0.00073 0.00057 0.00044 0.00133 0.00120 -0.00035 -0.00024 -0.00021 -0.00010 -0.00031 -0.00023 -0.00018 -0.00010 0.00017 0.00015 0.00032 -0.00002 -0.00004 0.00013 0.00019 0.00016 0.00033 0.00005 0.00001 0.00006 0.00004 -0.00018 -0.00018 -0.00014 -0.00024 0.00017 -0.00014 -0.00023 0.00018 0.00023 -0.00006 -0.00006 0.00003 0.00003 0.00022 -0.00005 -0.00006 0.00003 0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00046 0.00051 0.00075 0.00009 0.00074 0.00009 -0.00034 -0.00048 0.00008 -0.00021 0.00057 -0.00006 -0.00003 0.00027 0.00001 -0.00011 -0.00034 -0.00047 0.00007 -0.00021 0.00057 -0.00004 -0.00004 0.00026 0.00000 -0.00011 0.00015 -0.00035 0.00021 0.00017 -0.00033 0.00019 -0.00018 -0.00014 0.00009 0.00009 0.00010 0.00002 -0.00016 -0.00015 0.00011 0.00004 0.00012 0.00002 -0.00029 -0.00017 0.00023 0.00017 0.00016 -0.00031 0.00020 0.00045 0.00032 0.00032 -0.00029 -0.00013 0.00072 0.00107 -0.00100 -0.00087 -0.00182 -0.00169 -0.00028 -0.00014 0.00072 0.00104 -0.00123 -0.00071 -0.00203 -0.00152 -0.00074 -0.00044 0.00030 0.00060 -0.00070 -0.00044 0.00031 0.00058 0.00071 0.00097 0.00084 0.00094 0.00119 0.00106 0.00078 0.00103 0.00090 -0.00008 -0.00012 -0.00007 -0.00007 -0.00027 -0.00028 -0.00018 -0.00007 0.00051 -0.00017 -0.00005 0.00051 0.00027 -0.00006 -0.00007 0.00003 0.00003 0.00026 -0.00006 -0.00006 0.00004 0.00003 -0.00006 0.00000 0.00002 -0.00002 0.00002 0.00041 0.00054 0.00012 -0.00036 0.00009 -0.00037 -0.00050 -0.00041 0.00009 -0.00006 0.00050 -0.00022 0.00006 0.00018 0.00008 -0.00004 -0.00050 -0.00039 0.00008 -0.00006 0.00049 -0.00017 0.00006 0.00017 0.00008 -0.00006 0.00028 -0.00049 0.00021 0.00033 -0.00048 0.00017 -0.00006 -0.00001 0.00009 0.00002 0.00002 -0.00005 -0.00011 -0.00009 0.00019 -0.00011 0.00014 -0.00005 -0.00123 -0.00124 -0.00009 -0.00010 -0.00012 -0.00013 0.00024 0.00126 0.00103 0.00102 0.00005 0.00048 0.00004 0.00035 -0.00038 -0.00038 -0.00047 -0.00047 0.00008 0.00049 0.00002 0.00031 -0.00065 -0.00027 -0.00070 -0.00032 -0.00109 -0.00068 0.00009 0.00050 -0.00101 -0.00067 0.00013 0.00048 0.00088 0.00112 0.00115 0.00092 0.00115 0.00119 0.00096 0.00120 0.00123 2.66147 2.79955 2.66137 2.79951 2.38230 2.38230 2.79504 2.80061 2.61294 2.79505 2.80059 2.61294 2.90717 2.06777 2.07088 2.06899 2.06750 2.90717 2.06777 2.07087 2.06899 2.06750 2.89827 2.08386 2.08769 2.08386 2.08769 2.03109 2.03121 2.21214 2.23306 2.21215 2.23307 2.02082 2.04137 2.09494 2.03334 2.03038 2.03409 2.02043 2.03689 2.09056 2.03610 2.02083 2.04133 2.09493 2.03333 2.03041 2.03419 2.02041 2.03695 2.09055 2.03601 2.17059 1.90977 2.20118 2.17063 1.90972 2.20117 1.94654 1.81492 1.92114 1.92239 1.92992 1.92606 1.94652 1.81494 1.92115 1.92236 1.92994 1.92605 0.19279 -3.00731 1.52493 -2.68704 -0.62392 0.19201 -3.00829 1.52531 -2.68668 -0.62357 2.27868 -0.21680 0.17958 -2.31520 2.34913 -0.85226 0.92488 -2.27650 2.27870 -0.21681 0.17956 -2.31518 2.34867 -0.85290 0.92441 -2.27716 -2.61927 -0.00019 -0.01173 2.60735 -2.61915 -0.00015 -0.01158 2.60742 -1.54283 2.73449 0.60103 2.73449 0.72863 -1.40484 0.60101 -1.40486 2.74486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000070 0.005313 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.663367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 13 14 14 11 13 12 14 11 12 7 8 11 9 10 12 8 15 16 17 18 10 19 20 21 22 14 23 24 25 26 1.4084 1.4815 1.4084 1.4815 1.2608 1.2608 1.4792 1.4821 1.3824 1.4792 1.482 1.3824 1.5383 1.0942 1.0959 1.0948 1.0941 1.5383 1.0942 1.0959 1.0948 1.0941 1.5337 1.1027 1.1047 1.1027 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 12 7 8 9 10 5 5 8 8 15 5 5 7 7 17 6 6 10 10 19 6 6 9 9 21 1 1 3 2 2 4 1 1 1 14 14 23 2 2 2 13 13 25 1 2 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 11 11 12 12 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 3 5 5 4 6 6 14 23 24 23 24 24 13 25 26 25 26 26 116.3494 116.3489 126.7395 127.9653 126.742 127.9666 115.813 116.9854 120.026 116.5053 116.3037 116.5572 115.7589 116.695 119.7757 116.6623 115.8139 116.9822 120.026 116.5046 116.3056 116.5604 115.7577 116.6993 119.7754 116.6586 124.3498 109.4498 126.1059 124.3494 109.4465 126.1078 111.532 103.9876 110.0681 110.1437 110.5753 110.3582 111.5335 103.9935 110.0627 110.1494 110.5696 110.3569 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 13 13 11 11 11 14 14 12 12 12 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 15 15 16 16 19 19 20 20 1 1 1 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 11 11 13 13 13 12 12 14 14 14 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 3 5 14 23 24 4 6 13 25 26 15 16 17 18 1 3 1 3 19 20 21 22 2 4 2 4 17 18 17 18 21 22 21 22 2 25 26 2 25 26 2 25 11.1166 -172.2354 87.377 -153.9502 -35.7409 11.0085 -172.3759 87.3215 -153.9947 -35.7863 130.556 -12.4491 10.287 -132.6712 134.6166 -48.8088 53.0186 -130.4069 130.5551 -12.4502 10.2867 -132.6676 134.6066 -48.8521 53.005 -130.4536 -150.0106 0.0278 -0.6769 149.3615 -150.008 0.0298 -0.6712 149.3666 -88.4482 156.6107 34.3702 156.6223 41.6812 -80.5593 34.3802 -80.5609 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85935 0.94789 0.87633 1.16280 1.01391 1.26979 0.35996 0.16868 0.45722 1.13233 0.85935 0.94789 0.87634 1.16379 1.01296 1.26974 0.36094 0.16777 0.45714 1.13241 0.85925 0.96693 0.84432 1.10349 1.26347 1.05812 0.26604 0.41248 0.33346 1.13241 0.85925 0.96692 0.84431 1.10261 1.26432 1.05816 0.26539 0.41316 0.33344 1.15960 0.83054 0.86192 0.78304 0.98216 0.98286 1.00647 0.16155 0.16746 0.18439 1.15960 0.83054 0.86191 0.78303 0.98217 0.98262 1.00672 0.16185 0.16680 0.18473 1.17431 0.81429 0.75341 0.62294 0.95353 0.88285 0.80281 0.18923 0.10774 0.11398 1.17429 0.81433 0.75339 0.59874 0.91874 0.91703 0.81040 0.15826 0.13795 0.11419 1.17431 0.81430 0.75341 0.62292 0.95322 0.88288 0.80310 0.18865 0.10817 0.11412 1.17429 0.81433 0.75339 0.59875 0.91841 0.91730 0.81045 0.15763 0.13857 0.11419 1.17450 0.81416 0.80851 0.17250 0.85067 0.81766 0.81454 0.08502 0.09697 0.13340 1.17450 0.81416 0.80851 0.17251 0.85047 0.81789 0.81453 0.08508 0.09680 0.13344 1.17439 0.81414 0.75175 0.60863 0.81620 0.85085 0.93312 0.10875 0.14063 0.10517 1.17439 0.81414 0.75175 0.60863 0.81793 0.84905 0.93318 0.10973 0.13961 0.10521 0.51502 0.24868 0.50420 0.21199 0.50982 0.23663 0.51391 0.24884 0.51502 0.24866 0.50421 0.21204 0.50982 0.23662 0.51391 0.24883 0.51221 0.26052 0.50244 0.24361 0.51221 0.26051 0.50244 0.24361 0.0060 -1.9181 -0.0005 1.9181 -76.5748 -70.8795 -88.1059 -0.0053 -9.3008 -0.0136 1.9453 7.6406 -9.5858 -0.0053 -9.3008 -0.0136 -0.1270 -41.5686 -0.0177 0.1330 3.3336 0.0458 0.0373 -26.3596 -0.0288 -8.8594 -1897.7938 -831.0921 -467.4395 -1.2513 -69.8778 -1.8522 -0.0905 14.5823 -0.0841 -485.5391 -442.6313 -235.5717 -0.1989 -4.0230 -0.6431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26OOO1O1NNCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;s1;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.250605 0.000000 2.361613 3.180698 0.000000 3.177714 2.361559 3.171525 0.000000 2.278483 4.543900 2.356894 3.364913 0.000000 4.545028 2.278394 3.370725 2.356921 4.765469 0.000000 3.587064 5.145894 3.148591 3.420157 1.479165 4.747037 0.000000 2.982794 5.058975 3.629056 3.340809 1.482055 5.251962 1.538265 0.000000 5.148387 3.586938 3.426492 3.148888 4.749258 1.479164 4.425081 5.335461 0.000000 5.062877 2.982615 3.349332 3.629278 5.256051 1.482036 5.336913 6.062813 1.538270 0.000000 1.408432 3.407908 1.260801 2.918628 1.382436 3.964459 2.558404 2.574578 4.192847 4.326357 0.000000 3.407186 1.408376 2.921444 1.260803 3.962026 1.382441 4.189039 4.320841 2.558435 2.574579 3.121666 0.000000 1.481521 2.493012 2.801422 3.485386 3.643279 4.346460 4.850964 4.364558 5.238480 4.744780 2.455780 3.253650 0.000000 2.493027 1.481477 3.487389 2.801145 4.345663 3.643320 5.236987 4.742101 4.851562 4.365299 3.254245 2.455688 1.533735 0.000000 4.454490 6.163631 3.842944 4.485806 2.189722 5.622156 1.094249 2.290897 5.081152 6.058578 3.370387 5.201630 5.763652 6.273547 0.000000 3.901339 4.688880 3.102334 2.821236 2.204547 3.903819 1.095896 2.252089 3.493765 4.575242 2.815506 3.537301 4.941234 5.053839 1.860417 0.000000 2.942120 4.524134 3.858966 2.658356 2.201385 4.844706 2.253473 1.094847 5.170218 5.867145 2.830237 3.783218 4.121696 4.169292 3.178675 2.519219 0.000000 3.613364 6.040488 4.509342 4.383312 2.191522 6.344387 2.287957 1.094058 6.404340 7.131830 3.391051 5.383782 5.055984 5.561214 2.629136 3.174022 1.862969 0.000000 6.165473 4.454396 4.491816 3.843104 5.623388 2.189729 5.080064 6.055611 1.094247 2.290899 5.204823 3.370415 6.274723 5.763908 5.649972 4.056357 5.850978 7.106459 0.000000 4.691844 3.901147 2.826109 3.102823 3.907182 2.204507 3.495519 4.576201 1.095892 2.252083 3.541231 2.815498 5.055308 4.942254 4.058878 2.629016 4.601422 5.602559 1.860433 0.000000 4.529808 2.941919 2.667815 3.859419 4.851197 2.201402 5.173940 5.870149 2.253524 1.094843 3.790400 2.830298 4.173086 4.123152 5.856275 4.602131 5.804484 6.888243 3.178705 2.519282 0.000000 6.044322 3.613196 4.392131 4.509414 6.348426 2.191494 6.405542 7.131159 2.287961 1.094061 5.389374 3.391026 5.564040 5.056376 7.109453 5.601261 6.884129 8.206703 2.629135 3.174030 1.862931 0.000000 2.049563 3.410011 3.768647 4.421775 4.315259 5.409892 5.629151 4.933744 6.339974 5.801600 3.285804 4.279475 1.102735 2.175605 6.497727 5.849873 4.700251 5.446967 7.372197 6.146474 5.195042 6.571977 0.000000 2.130397 2.587685 2.450364 3.933441 3.934694 4.213806 5.118937 4.934146 4.974259 4.258840 2.592777 3.412586 1.104744 2.182602 5.947146 5.153077 4.838253 5.674357 6.045824 4.811182 3.504619 5.027094 1.812211 0.000000 3.410055 2.049609 4.423562 3.768982 5.409239 4.315049 6.338520 5.799085 5.629233 4.933593 4.280014 3.285922 2.175681 1.102740 7.371094 6.144891 5.191388 6.569346 6.497599 5.850316 4.700470 5.446423 2.408751 2.662472 0.000000 2.587524 2.130289 3.935661 2.450736 4.212529 3.934408 4.972737 4.255553 5.119670 4.934720 3.413193 2.592833 2.182528 1.104743 6.044286 4.810482 3.500570 5.023053 5.947212 5.154881 4.839970 5.674133 2.662304 3.073850 1.812200 0.000000 0.9138472 0.6218227 0.4728597 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5571 LenP2D= 19063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.98D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -721.187622482520 -721.089127874117 0.098494608403 -721.368218407458 -0.279090533341 -721.406312733363 -0.038094325905 -721.451141209064 -0.044828475701 -721.453924051657 -0.002782842593 -721.454175820232 -0.000251768575 -721.454198211744 -0.000022391512 -721.454200800136 -0.000002588392 -721.454179028921 0.000021771215 -721.454179745198 -0.000000716277 -721.454179664457 0.000000080741 -721.454179770384 -0.000000105926 -721.454179773511 -0.000000003127 -721.454179774344 -0.000000000833 -721.454179774416 -0.000000000072 -721.454179774413 0.000000000003 -721.454179774 17 7.188533133537e+02 -3.632070313759e+03 1.220268402771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34208746e-03 -7.54628499e-01 -1.93239147e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017436590 -0.002314450 0.005086306 0.017439573 -0.002205847 -0.005093591 0.051739345 0.026693146 -0.032662776 -0.051888943 0.026346755 0.032674919 0.012737890 -0.009653176 -0.000056765 -0.012706310 -0.009712944 0.000023918 0.001296786 0.018781286 0.003947684 -0.008299162 -0.004786285 0.002987880 -0.001404433 0.018756761 -0.003904330 0.008331812 -0.004738265 -0.002996883 -0.057796887 -0.007433459 0.026596445 0.057853816 -0.007077753 -0.026582069 -0.005692977 -0.013420855 -0.001366352 0.005777164 -0.013379204 0.001359141 -0.003932999 -0.001245811 -0.000804082 -0.000839903 -0.007519563 -0.003044147 0.006328119 0.001059159 -0.001571937 0.000366734 0.003709105 -0.002176792 0.003941492 -0.001220266 0.000799918 0.000879084 -0.007514608 0.003029811 -0.006337254 0.001018767 0.001581193 -0.000384256 0.003703103 0.002181536 0.006067725 -0.001603549 0.000845954 0.001193115 -0.002304368 0.003460086 -0.006058202 -0.001635199 -0.000849056 -0.001174739 -0.002302481 -0.003466012 0.057853816 0.016044250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -721.473777480240 -721.473932634388 -0.000155154148 -721.473930941491 0.000001692897 -721.473933945386 -0.000003003895 -721.473736323740 0.000197621646 -721.473736512449 -0.000000188709 -721.473736392781 0.000000119668 -721.473737255731 -0.000000862950 -721.473737311452 -0.000000055720 -721.473737312581 -0.000000001129 -721.473737313313 -0.000000000732 -721.473737313371 -0.000000000058 -721.473737313371 0.000000000000 -721.473737313 13 7.183492229314e+02 -3.629705297634e+03 1.219562304568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800226 -18.800109 -18.750984 -18.750870 -14.033648 -14.033510 -10.047893 -10.047775 -9.963728 -9.963633 -9.947368 -9.947234 -9.944910 -9.944740 -1.012995 -1.003544 -0.931904 -0.924959 -0.906416 -0.905584 -0.725627 -0.693970 -0.662683 -0.593608 -0.574017 -0.569067 -0.514284 -0.508187 -0.491540 -0.480299 -0.464589 -0.454676 -0.439490 -0.411118 -0.404830 -0.391485 -0.375042 -0.366792 -0.362125 -0.349132 -0.345290 -0.336194 -0.332718 -0.318677 -0.316222 -0.312300 -0.296722 -0.263822 -0.243642 -0.234455 -0.233373 -0.218173 -0.217070 -0.038990 -0.017074 0.032033 0.039500 0.049225 0.058101 0.064957 0.080622 0.085918 0.098603 0.101284 0.108776 0.117029 0.120496 0.137103 0.155329 0.162043 0.172705 0.176190 0.195894 0.201872 0.203493 0.211277 0.230193 0.231385 0.237345 0.243182 0.255995 0.257096 0.272964 0.287963 0.291700 0.296609 0.299911 0.304692 0.317955 0.321612 0.335504 0.336638 0.350528 0.355778 0.357357 0.373078 0.382752 0.391996 0.395803 0.406409 0.438564 0.440966 0.449740 0.466639 0.467499 0.497996 0.513776 0.588539 0.618494 0.636819 0.640757 0.698532 0.720093 0.748717 0.750564 0.777798 0.786749 0.799960 0.815679 0.842989 0.847841 0.865823 0.899814 0.921338 0.929865 0.931360 0.945263 0.961031 0.961934 1.009569 1.034704 1.057235 1.065187 1.094734 1.109827 1.114404 1.134472 1.158820 1.189196 1.193318 1.197750 1.236104 1.288765 1.371389 1.444961 1.447382 1.666952 1.704549 1.742218 1.793140 22.333637 22.388875 22.456155 22.471595 22.480732 22.567408 22.575028 22.594035 31.488621 31.488891 41.501443 41.526368 41.561633 41.566320 29.115893 29.115905 29.117129 29.117137 22.045476 22.045479 15.958713 15.959068 15.959391 15.957427 15.957669 15.957674 15.957613 15.957615 2.360687 2.442832 2.640573 2.768589 1.981083 2.020354 1.699761 1.853532 1.854393 1.738855 1.420892 1.481404 1.679844 1.495379 1.368679 1.695235 1.093161 1.063010 1.343718 1.818749 2.275433 1.834992 1.466399 1.743671 1.478009 1.075044 1.097811 1.848873 1.743704 1.460894 1.543731 2.070794 2.041067 2.373415 2.351905 2.300469 2.326763 2.063622 2.035097 2.241757 2.475742 2.095619 1.999445 1.708979 1.843214 1.596575 1.551393 1.633112 1.445693 1.293309 1.294426 1.320417 1.130138 1.443619 1.861237 1.708123 1.632922 1.725413 1.861473 1.257878 1.206283 1.452186 1.316793 1.547040 1.712030 1.546681 1.256550 1.484479 1.770296 1.580013 1.255028 1.827097 1.908000 1.541848 1.833518 2.164723 2.269664 1.561230 2.252150 1.833751 1.911215 1.853752 2.708897 2.745138 1.877435 2.721423 1.722111 1.715280 2.296425 1.846251 2.332607 2.775150 3.420198 2.399965 2.272852 2.292400 2.224239 2.494576 2.318955 2.660104 2.642617 2.615360 2.202676 2.722602 2.658699 2.777788 2.767223 2.721966 2.728773 2.783666 2.898975 2.773898 2.864469 2.890098 2.884339 2.887582 2.803792 2.927003 2.706991 2.724208 2.743698 2.710765 2.718300 2.725733 2.680853 2.868630 2.591679 2.829586 2.773329 3.102352 4.120202 4.108389 5.047698 5.273172 5.208964 5.346522 57.397691 57.396513 57.408965 57.409280 57.404700 57.377381 57.377976 57.382565 80.072806 80.073225 105.850998 105.843531 105.843807 105.844252 7.183492229314D+02 PT2317.500S 2017-12-14T13:39:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C H H H H H H H H H H H H -0.248261 -0.248252 -0.239970 -0.239983 -0.119969 -0.119959 -0.415109 -0.397317 -0.415071 -0.397310 0.232066 0.232110 -0.303619 -0.303615 0.236302 0.283812 0.253552 0.237248 0.236321 0.283752 0.253556 0.237254 0.227278 0.253954 0.227282 0.253948 0.00000 -14.03351 -10.04789 -10.04778 -9.96373 -9.96363 -9.94737 -9.94723 -9.94491 -9.94474 -1.01300 -1.00354 -0.93190 -0.92496 -0.90642 -0.90558 -0.72563 -0.69397 -0.66268 -0.59361 -0.57402 -0.56907 -0.51428 -0.50819 -0.49154 -0.48030 -0.46459 -0.45468 -0.43949 -0.41112 -0.40483 -0.39149 -0.37504 -0.36679 -0.36213 -0.34913 -0.34529 -0.33619 -0.33272 -0.31868 -0.31622 -0.31230 -0.29672 -0.26382 -0.24364 -0.23446 -0.23337 -0.21817 -0.21707 -0.03899 -0.01707 0.03203 0.03950 0.04922 0.05810 0.06496 0.08062 0.08592 0.09860 0.10128 0.10878 0.11703 0.12050 0.13710 0.15533 0.16204 0.17271 0.17619 0.19589 0.20187 0.20349 0.21128 0.23019 0.23139 0.23734 0.24318 0.25600 0.25710 0.27296 0.28796 0.29170 0.29661 0.29991 0.30469 0.31795 0.32161 0.33550 0.33664 0.35053 0.35578 0.35736 0.37308 0.38275 0.39200 0.39580 0.40641 0.43856 0.44097 0.44974 0.46664 0.46750 0.49800 0.51378 0.58854 0.61849 0.63682 0.64076 0.69853 0.72009 0.74872 0.75056 0.77780 0.78675 0.79996 0.81568 0.84299 0.84784 0.86582 0.89981 0.92134 0.92986 0.93136 0.94526 0.96103 0.96193 1.00957 1.03470 1.05723 1.06519 1.09473 1.10983 1.11440 1.13447 1.15882 1.18920 1.19332 1.19775 1.23610 1.28877 1.37139 1.44496 1.44738 1.66695 1.70455 1.74222 1.79314 22.33364 22.38888 22.45616 22.47159 22.48073 22.56741 22.57503 22.59403 31.48862 31.48889 41.50144 41.52637 41.56163 41.56632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80023 -18.80011 -18.75098 -18.75087 -14.03365 -14.03351 -10.04789 -10.04778 -9.96373 -9.96363 -9.94737 -9.94723 -9.94491 -9.94474 -1.01300 -1.00354 -0.93190 -0.92496 -0.90642 -0.90558 -0.72563 -0.69397 -0.66268 -0.59361 -0.57402 -0.56907 -0.51428 -0.50819 -0.49154 -0.48030 -0.46459 -0.45468 -0.43949 -0.41112 -0.40483 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85931 0.95065 0.89073 1.15714 0.99217 1.27017 0.37382 0.17342 0.45958 1.13239 0.85931 0.95065 0.89071 1.15828 0.99121 1.27003 0.37467 0.17255 0.45953 1.13249 0.85921 0.96783 0.86708 1.06486 1.26263 1.06153 0.28409 0.44042 0.35445 1.13249 0.85921 0.96780 0.86717 1.06393 1.26358 1.06162 0.28293 0.44098 0.35483 1.15937 0.83080 0.84536 0.73553 1.06273 0.94731 1.02442 0.22027 0.08081 0.19636 1.15937 0.83080 0.84538 0.73553 1.06226 0.94700 1.02518 0.22008 0.07982 0.19755 1.17432 0.81432 0.75433 0.60889 0.96645 0.81438 0.85467 0.20876 0.07588 0.13239 1.17433 0.81432 0.75640 0.61099 0.95311 0.86754 0.81125 0.18678 0.12475 0.10071 1.17432 0.81432 0.75432 0.60893 0.96597 0.81450 0.85505 0.20807 0.07631 0.13262 1.17433 0.81432 0.75639 0.61093 0.95245 0.86768 0.81179 0.18605 0.12515 0.10106 1.17454 0.81423 0.80585 0.17553 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0.0140 -0.0932 0.0071 0.0945 -77.2943 -65.8434 -88.4733 -0.0234 -6.8012 -0.0068 -0.0907 11.3603 -11.2696 -0.0234 -6.8012 -0.0068 -0.0401 -29.6454 0.1217 0.2672 24.5180 0.0624 0.0567 -16.8216 0.0136 -1.5254 -1657.8009 -992.3167 -457.1543 -0.9554 -91.5464 -1.3360 -0.1440 -26.2672 -0.4095 -457.0060 -374.5344 -267.2721 -0.3872 12.0224 -0.3582 0 -721.4737373 6.195E-9 1.089E-4 -0.067409,8.4460749,-8.3786659,-0.0173655,-5.0565036,-0.0050474 C01 [X(C8H12N2O4)] 0.0055264 -0.0366757 0.0027847 @ 0.000010872 0.000025201 0.000042734 -0.000008679 0.000066692 -0.000057954 -0.000172726 -0.000044595 0.000110904 0.000217520 -0.000025977 -0.000113515 -0.000140157 0.000219382 0.000177750 0.000119665 0.000234810 -0.000184261 0.000005933 0.000132456 -0.000046497 -0.000033096 -0.000069588 -0.000017955 -0.000020785 0.000130718 0.000034685 0.000024854 -0.000060865 0.000028587 0.000419681 -0.000090445 -0.000251845 -0.000377620 -0.000145361 0.000327274 -0.000061355 0.000006569 0.000010502 0.000016005 0.000021449 -0.000018144 -0.000025640 -0.000069037 -0.000041485 -0.000014194 -0.000089156 -0.000009260 0.000011956 -0.000024754 -0.000009989 -0.000019009 -0.000006126 0.000015234 0.000023179 -0.000070129 0.000038098 0.000007497 -0.000081550 0.000009334 -0.000003237 -0.000029144 -0.000012815 0.000011988 -0.000008789 -0.000022668 0.000011217 0.000001125 -0.000001893 0.000010094 -0.000014063 -0.000011249 -0.000002539 0.000014521 -0.000008373 -0.000011424 -0.000023345 0.000012801 188.0965999999999 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26OOO1O1NNCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;s1;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230875 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26OOO1O1NNCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;s1;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4141.inp" -scrdir="/scratch/" chk=000230875-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230875 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000459 0.000111 0.014621 0.004701 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.010955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.3200872590 164 384 164 53 53 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26OOO1O1NNCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;s1;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.250605 0.000000 2.361612 3.180698 0.000000 3.177714 2.361559 3.171525 0.000000 2.278483 4.543900 2.356894 3.364913 0.000000 4.545027 2.278393 3.370724 2.356921 4.765468 0.000000 3.587063 5.145894 3.148591 3.420156 1.479165 4.747037 0.000000 2.982794 5.058975 3.629056 3.340809 1.482054 5.251962 1.538265 0.000000 5.148387 3.586938 3.426492 3.148888 4.749259 1.479164 4.425081 5.335461 0.000000 5.062877 2.982615 3.349332 3.629278 5.256051 1.482036 5.336912 6.062812 1.538269 0.000000 1.408432 3.407908 1.260800 2.918627 1.382437 3.964459 2.558404 2.574578 4.192846 4.326356 0.000000 3.407186 1.408376 2.921444 1.260803 3.962026 1.382440 4.189038 4.320841 2.558434 2.574579 3.121666 0.000000 1.481521 2.493012 2.801421 3.485386 3.643278 4.346459 4.850963 4.364558 5.238480 4.744779 2.455779 3.253650 0.000000 2.493028 1.481477 3.487389 2.801146 4.345664 3.643320 5.236987 4.742101 4.851563 4.365300 3.254245 2.455688 1.533735 0.000000 4.454489 6.163631 3.842944 4.485806 2.189722 5.622155 1.094250 2.290897 5.081152 6.058578 3.370387 5.201630 5.763652 6.273547 0.000000 3.901339 4.688880 3.102333 2.821236 2.204547 3.903819 1.095896 2.252089 3.493765 4.575241 2.815506 3.537301 4.941234 5.053840 1.860417 0.000000 2.942119 4.524134 3.858965 2.658355 2.201384 4.844705 2.253472 1.094847 5.170217 5.867144 2.830236 3.783218 4.121696 4.169292 3.178675 2.519219 0.000000 3.613363 6.040488 4.509342 4.383311 2.191521 6.344386 2.287957 1.094058 6.404339 7.131829 3.391051 5.383782 5.055984 5.561214 2.629136 3.174022 1.862970 0.000000 6.165472 4.454396 4.491816 3.843104 5.623388 2.189730 5.080064 6.055611 1.094247 2.290899 5.204823 3.370414 6.274722 5.763908 5.649972 4.056357 5.850977 7.106459 0.000000 4.691844 3.901147 2.826109 3.102824 3.907182 2.204506 3.495520 4.576201 1.095892 2.252082 3.541231 2.815498 5.055308 4.942254 4.058878 2.629016 4.601422 5.602559 1.860432 0.000000 4.529808 2.941919 2.667815 3.859418 4.851197 2.201401 5.173939 5.870148 2.253524 1.094843 3.790400 2.830298 4.173085 4.123152 5.856275 4.602130 5.804483 6.888243 3.178705 2.519282 0.000000 6.044322 3.613195 4.392131 4.509414 6.348426 2.191494 6.405542 7.131159 2.287960 1.094061 5.389373 3.391026 5.564039 5.056376 7.109453 5.601261 6.884128 8.206703 2.629136 3.174030 1.862931 0.000000 2.049563 3.410012 3.768646 4.421775 4.315258 5.409892 5.629150 4.933744 6.339973 5.801600 3.285804 4.279475 1.102735 2.175605 6.497727 5.849873 4.700250 5.446967 7.372197 6.146474 5.195042 6.571977 0.000000 2.130397 2.587685 2.450364 3.933440 3.934694 4.213806 5.118936 4.934146 4.974258 4.258839 2.592777 3.412586 1.104744 2.182601 5.947146 5.153077 4.838253 5.674357 6.045824 4.811182 3.504619 5.027093 1.812211 0.000000 3.410055 2.049609 4.423562 3.768981 5.409239 4.315049 6.338519 5.799085 5.629233 4.933593 4.280013 3.285922 2.175681 1.102739 7.371094 6.144891 5.191387 6.569346 6.497599 5.850316 4.700469 5.446422 2.408751 2.662472 0.000000 2.587524 2.130290 3.935661 2.450736 4.212529 3.934408 4.972737 4.255553 5.119670 4.934721 3.413193 2.592833 2.182528 1.104743 6.044286 4.810482 3.500569 5.023053 5.947213 5.154882 4.839970 5.674133 2.662304 3.073850 1.812200 0.000000 C8H12N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:7,8,9,10,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26OOO1O1NNCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;s1;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9138473 0.6218227 0.4728598 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= 5886 NPrTT= 30220 LenC2= 5571 LenP2D= 19063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.98D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -721.204449274834 -721.037265425147 0.167183849688 -721.374474989083 -0.337209563937 -721.431335471122 -0.056860482039 -721.469593657931 -0.038258186808 -721.473558855192 -0.003965197262 -721.473879112853 -0.000320257661 -721.473902373166 -0.000023260313 -721.473905409735 -0.000003036569 -721.473732398296 0.000173011439 -721.473733220511 -0.000000822215 -721.473732932380 0.000000288131 -721.473733293907 -0.000000361527 -721.473733302121 -0.000000008214 -721.473733303069 -0.000000000947 -721.473733303326 -0.000000000257 -721.473733303352 -0.000000000026 -721.473733303369 -0.000000000017 -721.473733303 18 7.183492532646e+02 -3.629705467389e+03 1.219562393562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 1.53D+02 5.10D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.01D+02 2.52D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 2.44D-01 6.55D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 7.79D-05 7.85D-04. 52 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 6.73D-09 8.06D-06. 6 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 1.00D-12 9.89D-08. 1 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.35D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.901 0.009 125.574 15.884 0.002 85.097 205.718 0.049 203.362 48.763 0.016 154.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1238.900S 2017-12-14T13:45:05.000+01:00 -18.80022 -18.80011 -18.75098 -18.75087 -14.03365 -14.03351 -10.04789 -10.04777 -9.96373 -9.96363 -9.94737 -9.94724 -9.94491 -9.94474 -1.01299 -1.00354 -0.93190 -0.92496 -0.90642 -0.90559 -0.72563 -0.69397 -0.66268 -0.59361 -0.57402 -0.56907 -0.51428 -0.50819 -0.49154 -0.48030 -0.46459 -0.45468 -0.43949 -0.41112 -0.40483 -0.39148 -0.37504 -0.36679 -0.36212 -0.34913 -0.34529 -0.33619 -0.33272 -0.31868 -0.31622 -0.31230 -0.29672 -0.26382 -0.24364 -0.23445 -0.23337 -0.21817 -0.21707 -0.03899 -0.01707 0.03203 0.03950 0.04923 0.05810 0.06496 0.08062 0.08592 0.09860 0.10128 0.10878 0.11703 0.12049 0.13710 0.15533 0.16204 0.17270 0.17619 0.19589 0.20187 0.20349 0.21128 0.23019 0.23139 0.23735 0.24318 0.25600 0.25710 0.27296 0.28796 0.29170 0.29661 0.29991 0.30469 0.31796 0.32161 0.33550 0.33666 0.35053 0.35578 0.35737 0.37309 0.38275 0.39199 0.39580 0.40641 0.43857 0.44098 0.44974 0.46664 0.46750 0.49800 0.51378 0.58853 0.61849 0.63681 0.64075 0.69854 0.72009 0.74872 0.75056 0.77780 0.78674 0.79996 0.81568 0.84300 0.84784 0.86583 0.89982 0.92134 0.92986 0.93136 0.94526 0.96104 0.96193 1.00957 1.03470 1.05723 1.06519 1.09473 1.10983 1.11440 1.13447 1.15882 1.18920 1.19332 1.19775 1.23610 1.28876 1.37139 1.44496 1.44738 1.66696 1.70456 1.74223 1.79315 22.33364 22.38888 22.45616 22.47159 22.48073 22.56741 22.57503 22.59403 31.48862 31.48889 41.50145 41.52637 41.56164 41.56632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C H H H H H H H H H H H H -0.259389 -0.259332 -0.294627 -0.294564 -0.102981 -0.102993 -0.404378 -0.400184 -0.404403 -0.400133 0.255645 0.255798 -0.289323 -0.289261 0.242952 0.258801 0.276522 0.240668 0.243034 0.258852 0.276340 0.240775 0.224585 0.251525 0.224593 0.251476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N C C C C C C C C -0.259389 -0.259332 -0.294627 -0.294564 -0.102981 -0.102993 0.097375 0.117006 0.097483 0.116983 0.255645 0.255798 0.186786 0.186809 0.00000 5.46746388e-03 3.66917448e-02 -2.68019850e-03 1.18901250e+02 8.77571662e-03 1.25573521e+02 1.58839600e+01 2.45683644e-03 8.50974368e+01 -14.8951 -4.9644 -0.0008 -0.0007 -0.0003 15.4988 54.0252 65.2230 67.2932 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0233 65.1335 67.2647 89.1716 100.5462 132.2374 137.9916 181.7231 183.1971 209.3698 214.6049 271.0616 294.0921 337.2379 431.7122 481.1577 490.2246 538.1796 549.8248 685.5629 701.4099 722.3059 731.4874 807.2673 808.1669 821.4014 847.6068 928.7184 930.8717 943.0230 950.2551 1010.4743 1011.8489 1033.0227 1036.9542 1081.9505 1095.0640 1100.4450 1111.2699 1122.4701 1123.8056 1129.7785 1131.4577 1139.3413 1144.6238 1155.7135 1230.7875 1279.7780 1339.8288 1355.0990 1386.9388 1392.3651 1433.3104 1437.2540 1452.1423 1454.2633 1472.2065 1475.0390 1623.2525 1632.3851 3026.0737 3028.4535 3084.2613 3084.4451 3094.1429 3094.4998 3103.3704 3103.7045 3191.9663 3192.0496 3210.3669 3210.6107 3.9316 3.7127 4.9552 3.9888 3.3512 8.5410 8.9097 3.5035 2.8603 3.9790 3.8691 4.1648 6.7746 2.3314 4.1515 5.2323 2.5592 5.9608 5.5517 9.9984 10.0141 4.9165 5.8728 1.4014 1.0472 2.0226 4.6607 5.7804 5.5022 3.4490 2.9977 1.1539 1.1038 2.7092 3.0771 2.7416 1.4159 1.3019 2.3558 1.3695 1.3756 1.4727 1.6415 1.8102 1.4961 2.8539 1.1222 1.1082 1.5592 1.4741 2.5347 2.8158 1.1337 1.1408 1.0762 1.0752 1.2960 1.2199 9.1847 10.6198 1.0558 1.0611 1.0494 1.0494 1.0576 1.0578 1.1055 1.1077 1.1195 1.1194 1.1189 1.1189 0.0068 0.0093 0.0132 0.0187 0.0200 0.0880 0.1000 0.0682 0.0566 0.1028 0.1050 0.1803 0.3452 0.1562 0.4559 0.7137 0.3624 1.0172 0.9888 2.7687 2.9027 1.5113 1.8514 0.5381 0.4030 0.8040 1.9728 2.9375 2.8091 1.8071 1.5948 0.6942 0.6659 1.7034 1.9495 1.8909 1.0004 0.9289 1.7140 1.0166 1.0236 1.1075 1.2381 1.3844 1.1549 2.2459 1.0016 1.0694 1.6491 1.5949 2.8727 3.2163 1.3723 1.3884 1.3371 1.3397 1.6550 1.5638 14.2590 16.6729 5.6964 5.7341 5.8815 5.8824 5.9655 5.9679 6.2730 6.2867 6.7201 6.7202 6.7946 6.7955 1.8055 13.8598 1.0318 6.0600 0.0050 3.0736 0.5827 0.1017 0.4173 28.8624 11.9506 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