Gaussian 09 GINC-KIMIK2029 CBGUSER 000150332 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.11059999999992 0 1 AuxInfo=1/0/N:14,12,11,10,13,9,8,15,7,5,6,4,2,3,1/CRV:3.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:27OO1O1NN2NNC3C3CC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s1s8;s5s9;s4;s2s6;s13;s1s3s7;s10;s10;s11;s12;s12;s12;s6;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11958.inp" -scrdir="/scratch/" chk=000150332.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000150332 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 16 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 12 13 14 14 14 10 15 13 15 8 9 12 8 11 9 13 22 15 26 27 10 11 16 17 18 19 20 21 14 23 24 25 1.4321 1.3643 1.2267 1.2265 1.3568 1.3664 1.4457 1.3031 1.3723 1.3677 1.4185 1.0163 1.3729 1.0145 1.0145 1.497 1.3751 1.095 1.0966 1.0805 1.0921 1.0923 1.0925 1.508 1.0934 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 8 9 9 13 15 15 26 4 4 5 4 4 6 1 1 1 8 8 16 5 5 9 4 4 4 19 19 20 2 2 6 13 13 13 23 23 24 1 1 3 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 9 12 12 11 13 22 22 26 27 27 5 10 10 6 11 11 8 16 17 16 17 17 9 18 18 19 20 21 20 21 21 6 14 14 23 24 25 24 25 25 3 7 7 115.7165 106.7446 126.9033 126.3521 104.0595 129.0057 115.5514 115.4388 121.3821 121.3973 117.2206 113.1978 121.5417 125.2606 123.8896 104.8332 131.2771 107.0353 110.8403 109.017 112.4565 108.9714 108.4575 111.1649 120.607 128.2281 110.0912 109.8106 108.145 107.6144 110.5761 110.6082 126.5613 120.8027 112.6357 109.5309 109.8631 109.8842 109.1498 109.5033 108.8918 125.3076 110.3905 124.302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D44 D45 D46 D47 D48 D49 D50 D51 15 15 15 10 10 9 9 12 12 8 8 12 12 8 8 8 9 9 9 11 11 8 8 13 13 22 22 9 9 22 22 26 26 27 27 4 4 4 5 5 5 4 4 6 6 2 2 2 6 6 6 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 15 15 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 11 11 9 9 9 9 13 13 13 13 15 15 15 15 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 16 17 3 7 5 10 5 10 6 11 6 11 19 20 21 19 20 21 4 10 9 18 4 11 4 11 2 14 2 14 1 3 1 3 1 16 17 1 16 17 5 18 5 18 23 24 25 23 24 25 179.9995 57.0351 -62.2742 0.0 179.9934 -0.0058 179.972 -179.9574 0.0204 -179.9763 -0.0175 -0.0244 179.9344 28.4764 146.7868 -92.4328 -151.466 -33.1555 87.6249 0.0264 -179.9505 -0.0377 179.9846 179.9575 0.0105 -0.8168 179.2362 0.1351 179.9427 -179.0913 0.7163 0.0124 -179.9942 179.999 -0.0076 -89.975 31.9809 152.2688 90.0001 -148.0441 -27.7562 0.0347 -179.9898 179.9891 -0.0353 114.3029 -5.5802 -125.3656 -65.5171 174.5997 54.8143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5775 LenP2D= 19227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00190 0.00473 0.00833 0.01148 0.01216 0.01530 0.01682 0.01793 0.01982 0.02050 0.02208 0.02322 0.02768 0.03604 0.03816 0.04586 0.06255 0.06894 0.06923 0.07461 0.07555 0.08206 0.08621 0.11234 0.14060 0.15312 0.15922 0.15980 0.16006 0.16025 0.16047 0.16241 0.16301 0.16408 0.16765 0.21507 0.22755 0.23091 0.24411 0.24738 0.25165 0.25423 0.25582 0.25908 0.27711 0.29008 0.31695 0.31944 0.34050 0.34190 0.34262 0.34449 0.34457 0.34474 0.34768 0.35263 0.35946 0.36414 0.39738 0.42473 0.42985 0.45002 0.45246 0.45307 0.47704 0.50265 0.51237 0.51591 0.54348 0.55657 0.64378 0.67317 0.90040 0.93643 RFO step: Lambda=-4.52466059D-08. 1 2 3 0.00091225 0.00000118 0.00000000 0.00000113 0.00000005 0.00000005 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 D44 D45 D46 D47 D48 D49 D50 D51 2.85437 2.64483 2.38724 2.38750 2.66572 2.65148 2.77816 2.55677 2.63644 2.65905 2.64821 1.93098 2.59858 1.92251 1.91984 2.81136 2.65377 2.08489 2.07681 2.04791 2.08302 2.09132 2.09100 2.88311 2.08595 2.08539 2.08671 2.03492 1.85693 2.24136 2.18426 1.86382 2.17224 2.05787 2.05306 2.09874 2.07382 2.11063 1.93103 2.19612 2.15592 2.10188 1.86332 2.31797 1.97464 1.88130 1.79922 1.97923 1.88440 1.93724 1.90967 2.14798 2.22553 1.91309 1.92911 1.93895 1.86287 1.90942 1.90878 2.13504 2.14429 2.00385 1.90278 1.90156 1.99026 1.86999 1.89749 1.89810 2.18269 1.91354 2.18694 1.74877 -0.45399 -2.50382 -0.02326 3.11394 0.00284 -3.12231 3.10721 -0.01794 3.13072 -0.00462 0.02479 -3.11055 0.23258 2.28119 -1.87972 -2.95269 -0.90408 1.21820 0.00017 3.12576 -0.00316 -3.14065 3.12530 -0.02445 -0.02246 3.11098 -0.00026 3.13877 -3.13570 0.00332 0.00502 -3.14098 -3.13610 0.00109 -1.56851 0.58104 2.73513 1.59155 -2.54209 -0.38800 0.00489 -3.14103 -3.12936 0.00790 1.03805 -0.99729 -3.12115 -2.10095 2.14689 0.02303 0.00006 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00036 -0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00009 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00020 0.00019 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00007 0.00005 0.00001 -0.00014 0.00013 0.00006 -0.00003 -0.00003 0.00003 -0.00005 -0.00027 0.00004 0.00021 0.00002 0.00005 -0.00004 0.00000 -0.00012 -0.00004 0.00005 -0.00023 0.00032 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00009 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00007 -0.00054 -0.00057 -0.00043 0.00032 0.00021 0.00000 0.00027 -0.00034 -0.00007 -0.00011 -0.00006 0.00022 0.00028 0.00139 0.00102 0.00103 0.00098 0.00061 0.00062 0.00006 -0.00020 -0.00010 -0.00011 -0.00006 -0.00013 -0.00026 -0.00033 0.00000 0.00002 0.00021 0.00023 0.00036 0.00026 0.00002 -0.00009 -0.00079 -0.00081 -0.00061 -0.00049 -0.00050 -0.00031 0.00010 0.00011 0.00016 0.00017 -0.00176 -0.00181 -0.00184 -0.00178 -0.00183 -0.00186 0.00013 -0.00006 -0.00001 0.00000 0.00004 -0.00007 0.00002 -0.00003 -0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00005 -0.00003 0.00009 0.00002 0.00004 -0.00006 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00006 -0.00002 -0.00002 -0.00007 -0.00003 0.00008 0.00000 0.00003 -0.00004 0.00003 0.00001 0.00016 0.00002 -0.00006 0.00007 -0.00010 -0.00009 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00029 0.00026 0.00027 -0.00015 -0.00012 -0.00001 0.00004 0.00028 0.00032 0.00008 0.00004 -0.00019 -0.00023 -0.00062 -0.00042 -0.00056 -0.00029 -0.00009 -0.00023 -0.00002 -0.00007 0.00004 0.00001 0.00011 0.00016 0.00016 0.00021 0.00012 0.00032 0.00007 0.00027 -0.00012 -0.00009 0.00004 0.00007 0.00032 0.00027 0.00037 0.00037 0.00032 0.00042 -0.00005 -0.00002 -0.00010 -0.00007 -0.00097 -0.00099 -0.00096 -0.00117 -0.00118 -0.00116 0.00049 -0.00010 -0.00004 0.00004 0.00003 -0.00006 0.00002 -0.00003 -0.00008 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00008 -0.00004 -0.00005 0.00001 -0.00001 -0.00005 -0.00004 -0.00024 0.00028 -0.00001 0.00006 -0.00009 0.00003 0.00005 -0.00006 0.00001 0.00002 -0.00014 0.00012 0.00002 0.00003 -0.00005 0.00001 -0.00013 -0.00030 0.00012 0.00021 0.00005 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00016 0.00022 -0.00008 0.00000 -0.00001 0.00000 -0.00006 0.00012 -0.00003 0.00003 0.00000 -0.00005 0.00002 0.00009 -0.00011 -0.00025 -0.00031 -0.00017 0.00017 0.00009 -0.00001 0.00031 -0.00007 0.00025 -0.00003 -0.00002 0.00003 0.00004 0.00077 0.00059 0.00047 0.00070 0.00052 0.00040 0.00004 -0.00027 -0.00006 -0.00009 0.00005 0.00004 -0.00010 -0.00012 0.00013 0.00034 0.00028 0.00050 0.00025 0.00017 0.00006 -0.00002 -0.00047 -0.00054 -0.00024 -0.00011 -0.00018 0.00012 0.00005 0.00009 0.00006 0.00010 -0.00273 -0.00280 -0.00280 -0.00295 -0.00302 -0.00302 2.85486 2.64473 2.38720 2.38754 2.66575 2.65142 2.77819 2.55674 2.63636 2.65900 2.64822 1.93098 2.59859 1.92251 1.91984 2.81129 2.65375 2.08486 2.07679 2.04792 2.08304 2.09133 2.09091 2.88307 2.08591 2.08540 2.08670 2.03487 1.85689 2.24112 2.18454 1.86381 2.17230 2.05779 2.05309 2.09879 2.07376 2.11064 1.93104 2.19598 2.15604 2.10190 1.86334 2.31792 1.97465 1.88117 1.79893 1.97935 1.88461 1.93728 1.90968 2.14796 2.22554 1.91313 1.92910 1.93894 1.86271 1.90965 1.90870 2.13504 2.14428 2.00386 1.90272 1.90168 1.99022 1.87002 1.89748 1.89805 2.18271 1.91363 2.18684 1.74852 -0.45430 -2.50399 -0.02310 3.11403 0.00282 -3.12200 3.10714 -0.01769 3.13069 -0.00465 0.02483 -3.11051 0.23335 2.28178 -1.87925 -2.95199 -0.90356 1.21860 0.00021 3.12549 -0.00321 -3.14074 3.12535 -0.02441 -0.02257 3.11086 -0.00013 3.13911 -3.13542 0.00382 0.00526 -3.14081 -3.13604 0.00107 -1.56898 0.58050 2.73489 1.59144 -2.54227 -0.38788 0.00494 -3.14094 -3.12930 0.00800 1.03532 -1.00009 -3.12396 -2.10390 2.14387 0.02001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.004905 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.786019e-08 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 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 12 13 14 14 14 10 15 13 15 8 9 12 8 11 9 13 22 15 26 27 10 11 16 17 18 19 20 21 14 23 24 25 1.5105 1.3996 1.2633 1.2634 1.4106 1.4031 1.4701 1.353 1.3951 1.4071 1.4014 1.0218 1.3751 1.0173 1.0159 1.4877 1.4043 1.1033 1.099 1.0837 1.1023 1.1067 1.1065 1.5257 1.1038 1.1035 1.1042 -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|-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 10 8 8 9 8 9 9 13 15 15 26 4 4 5 4 4 6 1 1 1 8 8 16 5 5 9 4 4 4 19 19 20 2 2 6 13 13 13 23 23 24 1 1 3 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 9 12 12 11 13 22 22 26 27 27 5 10 10 6 11 11 8 16 17 16 17 17 9 18 18 19 20 21 20 21 21 6 14 14 23 24 25 24 25 25 3 7 7 116.5921 106.3943 128.4202 125.149 106.7891 124.46 117.9074 117.6317 120.2488 118.8213 120.9299 110.6397 125.8283 123.525 120.4288 106.7601 132.8098 113.1383 107.7905 103.0879 113.4016 107.9682 110.9954 109.416 123.0699 127.5136 109.6121 110.53 111.0935 106.7344 109.402 109.365 122.3288 122.8586 114.8124 109.0214 108.9512 114.0332 107.1425 108.7181 108.753 125.0588 109.638 125.3027 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D44 D45 D46 D47 D48 D49 D50 15 15 15 10 10 9 9 12 12 8 8 12 12 8 8 8 9 9 9 11 11 8 8 13 13 22 22 9 9 22 22 26 26 27 27 4 4 4 5 5 5 4 4 6 6 2 2 2 6 6 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 10 10 10 15 15 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 11 11 9 9 9 9 13 13 13 13 15 15 15 15 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 8 16 17 3 7 5 10 5 10 6 11 6 11 19 20 21 19 20 21 4 10 9 18 4 11 4 11 2 14 2 14 1 3 1 3 1 16 17 1 16 17 5 18 5 18 23 24 25 23 24 100.197 -26.0118 -143.4585 -1.333 178.4157 0.1625 -178.8952 178.0298 -1.0278 179.3772 -0.265 1.4206 -178.2215 13.326 130.7023 -107.6999 -169.1764 -51.8001 69.7977 0.0096 179.0931 -0.1808 -179.9459 179.0662 -1.4008 -1.2869 178.2461 -0.0146 179.838 -179.6624 0.1903 0.2874 -179.9647 -179.6852 0.0627 -89.8688 33.2913 156.7114 91.1891 -145.6509 -22.2307 0.2803 -179.9679 -179.2991 0.4527 59.4761 -57.1405 -178.8289 -120.3757 123.0077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.11059999999992 AuxInfo=1/0/N:14,12,11,10,13,9,8,15,7,5,6,4,2,3,1/CRV:3.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:27OO1O1NN2NNC3C3CC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s1s8;s5s9;s4;s2s6;s13;s1s3s7;s10;s10;s11;s12;s12;s12;s6;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071337 0.000000 2.302090 9.161900 0.000000 3.179361 4.371141 5.011401 0.000000 3.182690 4.496136 5.032062 2.220780 0.000000 5.435241 2.364264 7.408409 2.412793 3.607480 0.000000 2.247526 9.046633 2.299366 5.286915 5.302059 7.417755 0.000000 2.355432 5.025209 4.174871 1.356832 1.303068 3.503904 4.591560 0.000000 4.255107 3.010989 6.239089 1.366368 2.266482 1.367691 6.344043 2.185454 0.000000 1.432113 6.518937 2.710045 2.491395 2.488213 4.865623 3.565572 1.496990 3.619044 0.000000 4.216958 3.125682 6.213463 2.172541 1.372333 2.498593 6.318674 2.109531 1.375116 3.574071 0.000000 3.537707 5.278256 5.018467 1.445674 3.610797 2.986043 5.350438 2.507317 2.509714 3.010398 3.584751 0.000000 6.681747 1.226688 8.726047 3.759849 4.488961 1.418453 8.641367 4.693131 2.514887 6.132599 3.168375 4.399784 0.000000 7.806918 2.381879 9.797613 4.822370 5.904272 2.435680 9.674772 5.935999 3.768674 7.296097 4.628215 5.089812 1.507992 0.000000 1.364268 8.432897 1.226474 4.429128 4.444454 6.736777 1.372933 3.625280 5.583711 2.368068 5.554902 4.537748 8.016169 9.095925 0.000000 2.089470 6.963713 2.663405 2.695738 3.331537 5.074364 3.915082 2.166199 3.982760 1.095037 4.230984 2.714811 6.423746 7.441378 2.648588 0.000000 2.068047 7.002411 2.710714 3.332524 2.654146 5.591552 3.908465 2.123851 4.277618 1.096561 3.930836 4.006396 6.764645 8.018600 2.659132 1.778169 0.000000 5.139331 2.672162 7.139675 3.230467 2.135543 2.951400 7.163624 3.134733 2.212931 4.548937 1.080453 4.611391 3.132567 4.639861 6.463527 5.261010 4.769713 0.000000 2.892388 6.209714 4.171525 2.089800 3.933925 3.969594 4.447878 2.686803 3.341666 2.659354 4.215194 1.092072 5.379226 6.083937 3.688794 2.248902 3.724168 5.278535 0.000000 4.272020 5.043748 5.882436 2.086500 4.263299 2.707295 5.897168 3.319501 2.695972 3.972707 3.953911 1.092309 4.028389 4.474876 5.280579 3.757065 4.999933 4.878680 1.762871 0.000000 4.226018 5.593220 5.362340 2.065722 4.086705 3.335226 6.075520 3.018920 2.988697 3.411344 4.049829 1.092486 4.686482 5.272248 5.112203 2.862036 4.263321 5.040354 1.795762 1.796306 0.000000 5.586490 3.210547 7.437721 2.577159 4.266247 1.016343 7.472036 3.868812 2.025498 5.053542 3.341470 2.610230 2.069653 2.481147 6.805284 5.068442 5.891989 3.925401 3.618568 2.077560 2.880258 0.000000 8.080158 3.053556 9.916633 4.965064 6.217049 2.740692 10.015794 6.135006 4.050910 7.425777 5.010281 5.068284 2.138214 1.093379 9.328402 7.430958 8.134342 5.119382 6.113415 4.513720 5.024570 2.563434 0.000000 8.710285 2.509864 10.757716 5.778937 6.623829 3.366781 10.567915 6.807912 4.622790 8.217640 5.286230 6.148512 2.142485 1.093466 10.024270 8.430071 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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|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|V|V|V|V|V|V|V -18.80227 -18.75098 -18.74241 -14.06860 -14.05844 -14.02295 -13.97852 -10.04777 -10.01881 -9.97362 -9.96506 -9.96031 -9.94933 -9.91040 -9.89943 -1.03429 -0.98592 -0.97506 -0.94504 -0.88544 -0.83967 -0.83704 -0.73084 -0.69635 -0.68869 -0.64194 -0.59575 -0.56901 -0.53515 -0.52834 -0.51104 -0.51086 -0.47589 -0.45806 -0.45077 -0.43916 -0.42758 -0.42488 -0.40871 -0.39579 -0.38372 -0.38080 -0.37462 -0.36979 -0.36022 -0.35395 -0.34364 -0.31283 -0.29130 -0.25610 -0.24398 -0.23637 -0.23092 -0.21955 -0.21379 -0.18312 -0.04457 -0.00793 0.00248 0.01824 0.04742 0.06161 0.06881 0.07238 0.09313 0.09977 0.10435 0.10996 0.11964 0.13575 0.13698 0.14937 0.16384 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6.848403 3.744021 3.410711 2.609123 5.667502 4.267483 2.104716 4.316782 1.099002 3.935193 4.196933 6.770106 8.112548 3.249174 1.814909 0.000000 5.388961 2.484380 6.679806 3.308907 2.184227 3.025403 7.221039 3.241414 2.236067 4.623984 1.083708 4.694694 3.118431 4.634110 6.357337 5.367155 4.774002 0.000000 3.228921 6.188946 2.111785 2.112868 4.027043 4.023285 4.112177 2.728899 3.427218 2.779886 4.343971 1.102288 5.423010 6.221405 2.884210 2.330421 3.840103 5.411818 0.000000 4.401951 5.123732 3.539108 2.127724 4.329152 2.855726 5.105260 3.356924 2.833269 4.042276 4.089244 1.106680 4.170552 4.735831 4.121070 3.907373 5.083400 5.016776 1.772645 0.000000 4.711252 5.344798 3.888283 2.134611 4.261374 3.110879 5.884959 3.242820 2.953923 3.823453 4.128740 1.106509 4.437186 5.051934 4.636544 3.386989 4.714627 5.080905 1.802706 1.805876 0.000000 5.886401 3.224675 5.623507 2.614175 4.344726 1.021830 7.030496 3.964618 2.090462 5.184564 3.435163 2.581034 2.082361 2.560834 6.019721 5.253293 6.003754 4.008767 3.666785 2.273322 2.590331 0.000000 8.902787 2.774795 8.926424 5.571540 6.500407 3.188702 10.205867 6.672866 4.455698 8.071439 5.185331 5.845673 2.154974 1.103840 9.236131 8.252623 8.669507 5.046073 6.946806 5.573219 5.597803 3.322814 0.000000 8.646164 2.759665 8.700900 5.585832 6.518097 3.203955 9.673647 6.690233 4.469659 8.094480 5.200238 5.869319 2.153848 1.103542 8.895184 8.396248 8.776560 5.059870 6.917070 5.337903 5.924019 3.349210 1.776050 0.000000 8.046811 3.370906 7.719772 4.803170 6.246887 2.577117 9.053927 6.097813 3.982233 7.383267 5.076832 4.724281 2.217946 1.104241 8.140165 7.463621 8.160599 5.264580 5.782165 4.210412 4.557533 2.218079 1.794474 1.794623 0.000000 2.398556 8.808344 3.240406 5.387026 5.403019 7.414485 1.017348 4.717770 6.372995 3.906959 6.362046 5.569579 8.543833 9.648655 2.082159 4.333544 4.313616 7.181614 4.844352 5.752472 6.555496 7.500513 10.554485 9.964269 9.505307 0.000000 3.213991 9.343137 2.598815 5.643883 6.312084 7.614953 1.015935 5.335522 6.782796 4.518822 7.119094 5.354518 8.846337 9.747896 2.066396 4.555285 5.185837 8.049409 4.476582 5.392429 6.268155 7.460503 10.683380 10.093459 9.406827 1.769067 0.000000 1.3594096 0.2664217 0.2424263 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5842 LenP2D= 19492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.11D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -755.428498464208 -755.210126640351 0.218371823857 -755.684267203556 -0.474140563205 -755.771840332227 -0.087573128671 -755.791772090273 -0.019931758045 -755.798048212203 -0.006276121930 -755.798605111607 -0.000556899404 -755.798617025959 -0.000011914352 -755.798624990858 -0.000007964899 -755.798616880304 0.000008110554 -755.798616702309 0.000000177995 -755.798617142547 -0.000000440238 -755.798617186742 -0.000000044195 -755.798617212210 -0.000000025468 -755.798617212789 -0.000000000579 -755.798617212870 -0.000000000081 -755.798617212864 0.000000000006 -755.798617213 17 7.536534541008e+02 -3.734092578119e+03 1.241401078313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27638133e-01 3.08869352e+00 4.92532224e-01 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011238721 0.006603038 0.028709701 -0.002143810 -0.049387834 0.005859859 -0.021877684 0.000877649 -0.042888990 0.002957020 0.032866986 0.002725343 0.004029059 -0.034984838 0.004006831 0.025463470 0.016808233 0.002437467 -0.000218029 0.002887617 0.016940825 -0.068040948 0.016236182 -0.019444819 0.011541331 -0.020244192 0.004386642 0.021151100 -0.016325287 -0.017379998 0.026957885 -0.037684549 0.010359987 0.000082404 -0.000496769 -0.003042934 -0.010674131 0.035187337 -0.005877587 -0.000233698 0.006186237 0.000140657 -0.012293465 0.004127755 0.031464417 -0.002934816 0.004636062 -0.004428415 -0.000860391 -0.002912807 -0.003633415 0.004918797 -0.000167134 0.001002283 -0.004151781 0.002476123 0.000390777 0.003293697 0.007340760 0.003184547 -0.000495762 0.009879006 -0.007006851 0.004062324 0.006060963 -0.000171024 0.003204702 0.006161742 -0.006024216 0.002069041 -0.002208502 0.000497193 0.000358653 0.008480924 0.003620009 0.004469183 -0.001701507 0.000685914 -0.001872871 -0.000703193 -0.006514203 0.068040948 0.016374164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.827217222411 -755.827240816457 -0.000023594046 -755.827239998752 0.000000817704 -755.827240973553 -0.000000974801 -755.827240980285 -0.000000006733 -755.827240988021 -0.000000007736 -755.827240988107 -0.000000000085 -755.827240988126 -0.000000000019 -755.827240988146 -0.000000000020 -755.827240988 9 7.524814549746e+02 -3.737727720150e+03 1.244201733173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V -18.803465 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13242 0.85929 0.95305 0.88613 1.17634 1.10097 1.13363 0.39280 0.28556 0.34880 1.13252 0.85919 0.97465 0.86146 1.28834 1.05875 1.02973 0.42670 0.22705 0.37796 1.13249 0.85924 0.96826 0.85625 1.15209 1.09435 1.14479 0.42771 0.30372 0.38308 1.15921 0.83102 0.82788 0.71684 0.97672 0.97755 1.12641 0.12616 0.09315 0.40646 1.15985 0.83025 0.89345 0.76555 0.93601 1.10365 0.85778 -0.00576 0.26161 0.27792 1.15914 0.83113 0.82704 0.72100 0.97918 0.98466 1.16129 0.12282 0.17647 0.46774 1.15906 0.83139 0.82336 0.71116 1.11043 1.01066 1.03718 0.40435 0.22685 0.29833 1.17433 0.81425 0.76940 0.25392 0.89249 0.79630 0.88304 -0.10353 0.07630 0.21722 1.17429 0.81428 0.76319 0.20927 0.78278 0.91006 0.88782 -0.13105 -0.03375 0.20128 1.17437 0.81414 0.74201 0.68167 0.83474 1.00811 0.76390 0.09216 0.22284 0.09837 1.17432 0.81421 0.75862 0.50668 0.88121 0.89665 0.83955 0.12193 0.16672 0.23652 1.17420 0.81438 0.72917 0.74994 0.99871 0.76244 0.94616 0.25997 0.08635 0.18686 1.17457 0.81416 0.79325 0.24216 0.84410 0.88521 0.74141 0.10354 0.02537 0.15570 1.17419 0.81432 0.72583 0.71933 0.91225 0.88400 0.94198 0.19931 0.16867 0.24660 1.17457 0.81443 0.80563 0.12907 0.79866 0.82426 0.83138 0.11403 0.10401 0.08069 0.50743 0.25056 0.50863 0.23247 0.50776 0.19324 0.49737 0.17437 0.50991 0.26589 0.50972 0.25213 0.49473 0.18899 0.50330 0.23632 0.50336 0.23567 0.51124 0.27737 0.48578 0.17055 0.48762 0.17185 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 27 O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.268991 -0.236354 -0.321989 -0.241395 -0.080311 -0.430458 -0.612780 0.226281 0.421827 -0.432296 -0.396407 -0.708177 0.220520 -0.786478 0.323263 0.242008 0.258897 0.299004 0.328267 0.224198 0.238146 0.316287 0.260382 0.260972 0.211381 0.343668 0.340534 0.00000 -6.58599913e-01 2.34134505e+00 3.23499056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6740 5.9511 0.8223 6.2365 -77.8491 -92.7266 -81.2259 16.7254 -11.4349 2.1868 6.0848 -8.7928 2.7080 16.7254 -11.4349 2.1868 -102.1196 -7.0476 10.3432 8.6074 42.3698 52.0214 -43.0760 -3.4809 4.0310 -9.2360 -4123.7549 -848.1227 -307.0697 239.7413 -271.6213 34.1726 -35.4007 -1.0994 -33.5026 -891.4141 -637.6460 -180.7650 74.2777 -6.2458 -2.5964 0 -755.827241 5.553E-9 2.344E-5 4.5238974,-6.5372064,2.013309,12.4348917,-8.5015861,1.6258526 C01 [X(C8H12N4O3)] -0.6585999 2.3413451 0.3234991 @ -0.000049241 0.000034080 0.000052083 -0.000002569 0.000024870 -0.000010834 -0.000003310 0.000007191 -0.000000587 0.000093221 0.000031776 0.000007808 0.000022074 0.000038457 -0.000012892 0.000005202 -0.000025548 0.000018940 0.000003128 0.000001709 0.000005250 0.000000846 -0.000048795 0.000023588 -0.000040815 -0.000012903 -0.000017721 0.000060414 0.000019800 -0.000071038 -0.000023998 0.000015895 0.000002496 -0.000046827 -0.000014362 -0.000036382 0.000011231 -0.000005642 -0.000019692 0.000005328 -0.000019770 0.000010223 0.000012461 -0.000048739 -0.000001849 -0.000006124 -0.000005665 0.000001761 -0.000014824 0.000007700 0.000004155 0.000001872 -0.000003864 -0.000003590 0.000000527 0.000005459 0.000016456 -0.000004825 0.000006369 -0.000002791 0.000005525 -0.000004738 0.000027104 -0.000012928 -0.000003034 0.000005125 -0.000008064 0.000000658 0.000007499 -0.000005699 0.000009742 -0.000000955 0.000001076 -0.000004585 -0.000002347 -0.000001840 -0.000001802 0.000002675 -0.000001842 -0.000004260 -0.000004487 200.11059999999992 AuxInfo=1/0/N:14,12,11,10,13,9,8,15,7,5,6,4,2,3,1/CRV:3.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:27OO1O1NN2NNC3C3CC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s1s8;s5s9;s4;s2s6;s13;s1s3s7;s10;s10;s11;s12;s12;s12;s6;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000150332 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.11059999999992 0 1 AuxInfo=1/0/N:14,12,11,10,13,9,8,15,7,5,6,4,2,3,1/CRV:3.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:27OO1O1NN2NNC3C3CC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s1s8;s5s9;s4;s2s6;s13;s1s3s7;s10;s10;s11;s12;s12;s12;s6;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13308.inp" -scrdir="/scratch/" chk=000150332-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 000150332 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 16 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000121 0.000039 0.031011 0.010152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.874413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.2172797109 174 408 174 56 56 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 27 27 27 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 0 200.11059999999992 AuxInfo=1/0/N:14,12,11,10,13,9,8,15,7,5,6,4,2,3,1/CRV:3.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:27OO1O1NN2NNC3C3CC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s1s8;s5s9;s4;s2s6;s13;s1s3s7;s10;s10;s11;s12;s12;s12;s6;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.168922 0.000000 2.363572 7.863563 0.000000 3.417677 4.272675 3.707649 0.000000 3.356611 4.346013 4.883974 2.272877 0.000000 5.718835 2.335198 5.873488 2.438959 3.672878 0.000000 2.267900 8.685815 2.344165 4.998825 5.415997 7.070279 0.000000 2.502160 4.943507 3.611045 1.410638 1.352985 3.592611 4.513207 0.000000 4.510918 2.874622 5.056723 1.403104 2.284973 1.407110 6.112652 2.252972 0.000000 1.510467 6.431171 2.819405 2.580708 2.503443 4.971247 3.666022 1.487706 3.698972 0.000000 4.460940 2.951753 5.622046 2.253260 1.395142 2.576381 6.309207 2.206231 1.404313 3.644035 0.000000 3.847999 5.189044 3.158600 1.470141 3.700157 2.962298 4.937597 2.593970 2.550509 3.195594 3.678349 0.000000 6.917409 1.263273 7.237666 3.750507 4.486622 1.401372 8.284478 4.733399 2.485016 6.183166 3.156972 4.361561 0.000000 8.135053 2.452544 8.124765 4.892909 5.954014 2.466977 9.301620 6.047355 3.811861 7.438201 4.660332 5.136662 1.525674 0.000000 1.399586 7.814328 1.263410 3.846247 4.464344 6.077396 1.375107 3.383931 5.082120 2.476486 5.365427 3.754021 7.363458 8.401633 0.000000 2.125339 6.939714 2.400511 2.822898 3.365844 5.227572 3.864636 2.175844 4.112378 1.103279 4.337713 2.958550 6.530777 7.655614 2.535302 0.000000 2.059398 6.848404 3.744021 3.410710 2.609123 5.667502 4.267483 2.104716 4.316782 1.099002 3.935193 4.196932 6.770106 8.112548 3.249174 1.814909 0.000000 5.388961 2.484381 6.679806 3.308908 2.184227 3.025404 7.221039 3.241415 2.236068 4.623984 1.083709 4.694694 3.118432 4.634111 6.357337 5.367155 4.774002 0.000000 3.228920 6.188946 2.111784 2.112868 4.027043 4.023285 4.112176 2.728898 3.427218 2.779886 4.343970 1.102289 5.423011 6.221405 2.884210 2.330421 3.840103 5.411819 0.000000 4.401951 5.123731 3.539108 2.127724 4.329152 2.855725 5.105260 3.356924 2.833269 4.042277 4.089244 1.106680 4.170552 4.735831 4.121070 3.907374 5.083400 5.016776 1.772646 0.000000 4.711252 5.344798 3.888282 2.134611 4.261373 3.110880 5.884958 3.242819 2.953924 3.823454 4.128740 1.106509 4.437187 5.051935 4.636544 3.386989 4.714626 5.080905 1.802706 1.805877 0.000000 5.886402 3.224675 5.623506 2.614175 4.344726 1.021830 7.030496 3.964618 2.090462 5.184565 3.435163 2.581034 2.082362 2.560834 6.019721 5.253293 6.003754 4.008768 3.666785 2.273322 2.590332 0.000000 8.902787 2.774795 8.926424 5.571541 6.500407 3.188702 10.205867 6.672866 4.455697 8.071439 5.185331 5.845674 2.154974 1.103839 9.236130 8.252623 8.669507 5.046073 6.946807 5.573219 5.597804 3.322814 0.000000 8.646164 2.759664 8.700900 5.585832 6.518096 3.203955 9.673646 6.690233 4.469659 8.094480 5.200237 5.869319 2.153847 1.103542 8.895184 8.396248 8.776559 5.059870 6.917070 5.337902 5.924020 3.349210 1.776050 0.000000 8.046810 3.370906 7.719771 4.803170 6.246886 2.577116 9.053927 6.097813 3.982233 7.383267 5.076831 4.724281 2.217945 1.104241 8.140164 7.463621 8.160598 5.264580 5.782165 4.210412 4.557533 2.218079 1.794474 1.794623 0.000000 2.398556 8.808345 3.240407 5.387026 5.403019 7.414486 1.017348 4.717770 6.372995 3.906959 6.362046 5.569579 8.543833 9.648655 2.082159 4.333544 4.313616 7.181614 4.844352 5.752472 6.555496 7.500514 10.554485 9.964270 9.505307 0.000000 3.213990 9.343137 2.598816 5.643883 6.312084 7.614953 1.015935 5.335521 6.782796 4.518822 7.119094 5.354518 8.846337 9.747896 2.066396 4.555285 5.185837 8.049409 4.476581 5.392428 6.268154 7.460503 10.683380 10.093459 9.406826 1.769067 0.000000 C8H12N4O3 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 0 200.11059999999992 AuxInfo=1/0/N:14,12,11,10,13,9,8,15,7,5,6,4,2,3,1/CRV:3.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:27OO1O1NN2NNC3C3CC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s1s8;s5s9;s4;s2s6;s13;s1s3s7;s10;s10;s11;s12;s12;s12;s6;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3594097 0.2664216 0.2424263 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= 6555 NPrTT= 33762 LenC2= 5842 LenP2D= 19492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.11D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -755.469404855507 -755.546401072812 -0.076996217305 -755.654120100778 -0.107719027966 -755.042403819775 0.611716281003 -755.781957953509 -0.739554133735 -755.823468998397 -0.041511044888 -755.827013731980 -0.003544733583 -755.827275105349 -0.000261373369 -755.827305966563 -0.000030861215 -755.827314343455 -0.000008376892 -755.827238212023 0.000076131432 -755.827238213560 -0.000000001537 -755.827238448000 -0.000000234440 -755.827238525577 -0.000000077577 -755.827238548774 -0.000000023198 -755.827238549563 -0.000000000788 -755.827238549604 -0.000000000041 -755.827238549630 -0.000000000026 -755.827238549624 0.000000000006 -755.827238550 19 7.524814822442e+02 -3.737727739572e+03 1.244201739067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.31D+02 1.46D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.03D+02 1.75D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 4.23D-01 6.10D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 2.00D-04 1.68D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 2.41D-08 1.59D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.52D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 5.90D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.038 4.179 123.340 -3.125 6.143 84.709 290.524 0.591 251.083 -14.840 31.305 145.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.300S Sun Sep 3 00:44:16 2017 -18.80347 -18.75526 -18.74284 -14.06754 -14.05975 -14.03555 -13.98401 -10.05837 -10.01592 -9.97836 -9.96564 -9.95603 -9.94641 -9.91442 -9.90825 -1.01143 -0.96284 -0.94350 -0.92954 -0.86837 -0.84619 -0.81418 -0.71754 -0.68803 -0.66806 -0.63369 -0.58425 -0.56632 -0.53302 -0.52280 -0.50734 -0.49548 -0.46839 -0.44806 -0.43744 -0.43299 -0.41451 -0.41001 -0.40442 -0.39441 -0.38147 -0.37236 -0.36613 -0.36070 -0.35898 -0.34999 -0.33311 -0.31103 -0.27465 -0.25830 -0.24622 -0.23971 -0.23642 -0.21287 -0.21102 -0.18501 -0.05104 -0.02133 -0.01450 0.02764 0.03803 0.05087 0.07393 0.07762 0.08759 0.09376 0.10529 0.11389 0.11935 0.13344 0.13931 0.14534 0.15577 0.15829 0.16520 0.16987 0.18021 0.18829 0.19059 0.20020 0.21222 0.21535 0.24084 0.24729 0.25268 0.26086 0.27755 0.28560 0.29242 0.29506 0.30321 0.32079 0.32141 0.33714 0.34277 0.35568 0.35695 0.36302 0.37674 0.37900 0.39446 0.39805 0.42208 0.42407 0.44088 0.44514 0.47050 0.47925 0.49253 0.49934 0.51887 0.52463 0.54903 0.57099 0.58914 0.60670 0.62629 0.63605 0.64509 0.66227 0.72126 0.72842 0.75151 0.75694 0.76688 0.78375 0.81288 0.81426 0.82703 0.84803 0.86980 0.88837 0.89941 0.90915 0.92586 0.95413 0.95813 0.97245 0.99471 1.02365 1.04588 1.04934 1.06975 1.09710 1.11513 1.12434 1.16008 1.17134 1.20398 1.23196 1.28952 1.31679 1.36774 1.38508 1.42245 1.51147 1.64610 1.65549 1.72629 22.32400 22.40130 22.41325 22.45855 22.53848 22.59913 22.61270 22.64366 31.42846 31.45747 31.48879 31.55707 41.49923 41.52429 41.53446 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 27 O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.268957 -0.236398 -0.321916 -0.241397 -0.080255 -0.430397 -0.612744 0.226279 0.421698 -0.432230 -0.396327 -0.708231 0.220609 -0.786488 0.323075 0.241980 0.258875 0.298952 0.328267 0.224195 0.238183 0.316279 0.260387 0.260978 0.211376 0.343676 0.340533 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 15 O O O N N N N C C C C C C C C -0.268957 -0.236398 -0.321916 -0.241397 -0.080255 -0.114119 0.071464 0.226279 0.421698 0.068625 -0.097375 0.082414 0.220609 -0.053747 0.323075 0.00000 6.97526768e-01 -2.35240956e+00 -3.30840397e-03 1.87038351e+02 4.17864306e+00 1.23340028e+02 -3.12517070e+00 6.14250345e+00 8.47086978e+01 -7.6455 -6.5052 -1.9281 -0.0007 -0.0006 0.0001 24.9452 39.4723 55.4977 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 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|A|A|A 24.8502 39.4533 55.4886 72.0922 87.5199 94.7649 138.1285 146.1439 178.7219 209.0697 229.1248 261.8637 305.1861 326.0356 347.9996 373.4435 459.7849 488.3623 502.1027 532.4115 552.2130 556.8142 590.2226 605.6125 642.5422 667.9778 682.5571 703.1432 765.8911 781.2705 794.0147 838.7788 917.9138 933.2045 961.8751 972.8176 997.0640 1038.8873 1059.2276 1121.3191 1128.3638 1171.0390 1192.0738 1228.8421 1251.7147 1263.4746 1306.6231 1346.6395 1367.0481 1381.7557 1391.1554 1438.6913 1448.7243 1460.8982 1468.1550 1470.3480 1488.2691 1506.4511 1522.0977 1556.9160 1585.2877 1626.2793 1665.9680 2963.3591 2994.1724 3043.9433 3050.2505 3078.4060 3094.7051 3098.1075 3135.8729 3280.0214 3536.1452 3555.9730 3714.1190 5.5807 5.2137 4.8738 1.4213 2.4034 3.9782 5.1425 4.7295 1.8429 4.5226 2.0160 4.2802 4.2440 2.2709 3.6270 4.6942 3.3316 3.6260 1.1396 1.1049 2.5467 1.4313 3.3792 5.2338 5.3370 4.5673 6.0728 11.4896 5.4248 5.0331 5.9759 1.3210 4.5515 3.6279 3.6756 2.5533 1.5667 1.6194 1.9721 1.6237 1.5308 2.3020 2.7871 2.4724 1.4282 2.3308 2.0807 3.8129 1.8178 2.7757 1.2245 1.2086 1.0449 1.2184 3.5023 1.1251 1.2473 1.2496 1.8366 5.9340 1.2633 6.1938 5.6044 1.0344 1.0364 1.0622 1.1017 1.1017 1.0999 1.0984 1.1032 1.0993 1.0767 1.0446 1.1059 0.0020 0.0048 0.0088 0.0044 0.0108 0.0210 0.0578 0.0595 0.0347 0.1165 0.0624 0.1729 0.2329 0.1422 0.2588 0.3857 0.4150 0.5095 0.1693 0.1845 0.4576 0.2615 0.6936 1.1310 1.2982 1.2007 1.6669 3.3469 1.8749 1.8101 2.2198 0.5476 2.2595 1.8615 2.0036 1.4237 0.9177 1.0298 1.3036 1.2029 1.1484 1.8599 2.3335 2.1997 1.3184 2.1922 2.0929 4.0739 2.0015 3.1224 1.3963 1.4739 1.2921 1.5321 4.4478 1.4331 1.6277 1.6708 2.5070 8.4748 1.8706 9.6515 9.1646 5.3518 5.4742 5.7987 6.0391 6.1512 6.2066 6.2114 6.3918 6.9683 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