Gaussian 09 GINC-KIMIK2104 CBGUSER 000145783 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0437 0 1 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1,7.1,8.1/rA:14O1O1O1NN2CCCHHHHHH/rB:;;s1s2;s3;s4s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26160.inp" -scrdir="/scratch/" chk=000145783.chk nprocshared=8 mem=21GB #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 000145783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 14 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 7 7 7 8 8 8 4 4 5 6 6 7 8 9 10 11 12 13 14 1.2387 1.239 1.2356 1.5334 1.5168 1.5346 1.5359 1.0965 1.0967 1.097 1.0973 1.0966 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 4 4 4 5 5 7 6 6 6 9 9 10 6 6 6 12 12 13 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 6 6 6 5 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 124.8045 117.7754 117.3872 114.1928 111.4695 106.1256 108.392 113.0769 106.9319 110.8038 111.4344 111.312 111.7623 107.3276 107.6688 107.098 110.9322 112.1466 111.7048 106.8785 107.2136 107.6997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 7 8 5 7 8 4 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 -33.5124 90.0023 -150.936 144.5035 -91.9818 27.0799 119.4769 0.0061 -122.22 177.7209 57.9449 -61.7609 -59.7779 -179.5539 60.7403 60.2567 -59.5193 -179.2251 177.6213 -62.9525 58.065 57.3292 176.7554 -62.2271 -66.3105 53.1156 174.1331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1785 LenP2D= 6811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00197 0.00277 0.00516 0.03093 0.05034 0.05241 0.05492 0.05682 0.05793 0.06236 0.09018 0.14639 0.15631 0.15774 0.16008 0.16069 0.16271 0.16775 0.17284 0.18877 0.24815 0.27067 0.28930 0.28969 0.30183 0.33792 0.33962 0.34025 0.34050 0.34096 0.34317 0.39987 0.77579 0.82720 0.86552 RFO step: Lambda=-2.04465729D-07. 1 2 3 0.00182975 0.00000267 0.00000000 0.00000262 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.44435 2.42455 2.36101 2.88303 3.08065 2.88627 2.88764 2.08734 2.08394 2.08307 2.08427 2.08458 2.08501 2.18530 1.99707 2.10014 1.97031 1.74001 1.92627 1.95215 1.95121 1.84465 2.02688 1.89337 1.93198 1.93529 1.90161 1.89018 1.91056 1.91083 1.91900 1.94365 1.90554 1.90487 1.87938 -0.87288 1.18181 -2.81635 2.23136 -1.99713 0.28789 2.51989 0.48391 -1.73671 -2.79603 1.40156 -0.72246 -0.87627 -2.96186 1.19731 1.24209 -0.84350 -2.96751 -3.07022 -0.97681 1.10484 1.33631 -2.85346 -0.77182 -0.83782 1.25559 -2.94595 -0.00021 -0.00001 0.00001 -0.00008 0.00012 -0.00009 0.00003 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00006 0.00012 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00004 0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00007 0.00013 0.00008 0.00010 -0.00015 -0.00007 0.00001 0.00005 -0.00006 -0.00003 0.00004 -0.00005 -0.00006 -0.00002 -0.00004 0.00006 0.00004 -0.00009 -0.00004 -0.00007 0.00017 -0.00016 0.00015 0.00006 -0.00004 0.00003 0.00003 -0.00023 0.00015 -0.00009 0.00004 -0.00012 -0.00005 -0.00002 0.00023 0.00031 0.00045 0.00056 0.00047 0.00061 0.00072 -0.00008 -0.00006 -0.00025 -0.00060 -0.00064 -0.00083 -0.00064 -0.00068 -0.00087 -0.00060 -0.00064 -0.00083 -0.00147 -0.00156 -0.00131 -0.00125 -0.00134 -0.00110 -0.00145 -0.00154 -0.00130 -0.00021 0.00003 -0.00013 -0.00053 0.00092 -0.00033 0.00010 -0.00003 0.00002 0.00009 0.00004 0.00001 -0.00005 0.00017 0.00003 -0.00023 0.00022 -0.00001 0.00012 -0.00002 -0.00043 0.00003 0.00025 0.00006 0.00042 -0.00012 -0.00017 -0.00008 -0.00012 -0.00014 0.00043 -0.00003 -0.00046 0.00011 0.00008 -0.00264 -0.00309 -0.00266 -0.00326 -0.00371 -0.00329 0.00077 0.00081 0.00076 0.00011 0.00003 -0.00002 -0.00007 -0.00014 -0.00019 -0.00018 -0.00026 -0.00031 -0.00206 -0.00245 -0.00209 -0.00206 -0.00245 -0.00209 -0.00170 -0.00208 -0.00172 -0.00028 0.00015 -0.00004 -0.00043 0.00077 -0.00040 0.00011 0.00002 -0.00004 0.00006 0.00008 -0.00004 -0.00011 0.00016 -0.00001 -0.00017 0.00026 -0.00010 0.00008 -0.00009 -0.00026 -0.00013 0.00040 0.00012 0.00039 -0.00009 -0.00014 -0.00031 0.00003 -0.00022 0.00047 -0.00014 -0.00051 0.00009 0.00031 -0.00232 -0.00264 -0.00210 -0.00279 -0.00311 -0.00257 0.00069 0.00075 0.00051 -0.00049 -0.00061 -0.00085 -0.00070 -0.00083 -0.00106 -0.00078 -0.00090 -0.00114 -0.00353 -0.00400 -0.00340 -0.00332 -0.00379 -0.00319 -0.00315 -0.00362 -0.00302 2.44407 2.42471 2.36097 2.88260 3.08142 2.88587 2.88775 2.08736 2.08390 2.08313 2.08435 2.08454 2.08490 2.18546 1.99706 2.09997 1.97058 1.73992 1.92635 1.95206 1.95095 1.84453 2.02728 1.89348 1.93237 1.93520 1.90146 1.88987 1.91059 1.91061 1.91947 1.94350 1.90503 1.90496 1.87969 -0.87520 1.17918 -2.81845 2.22857 -2.00024 0.28532 2.52058 0.48466 -1.73619 -2.79652 1.40095 -0.72331 -0.87697 -2.96268 1.19625 1.24131 -0.84440 -2.96865 -3.07375 -0.98081 1.10144 1.33300 -2.85725 -0.77500 -0.84097 1.25197 -2.94897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000043 0.006486 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.784168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 7 7 7 8 8 8 4 4 5 6 6 7 8 9 10 11 12 13 14 1.2935 1.283 1.2494 1.5256 1.6302 1.5273 1.5281 1.1046 1.1028 1.1023 1.1029 1.1031 1.1033 -DE/DX = -0.0002|-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 = 0.0|-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 1 1 2 3 4 4 4 5 5 7 6 6 6 9 9 10 6 6 6 12 12 13 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 6 6 6 5 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 125.2088 114.4237 120.3291 112.8907 99.6955 110.3673 111.8499 111.7959 105.6908 116.1316 108.4818 110.6943 110.8841 108.9541 108.2995 109.467 109.4824 109.9507 111.3628 109.1794 109.1411 107.6804 -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 = 0.0001|-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 = 0.0|-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 7 8 5 7 8 4 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 -50.0122 67.713 -161.365 127.8475 -114.4273 16.4947 144.3788 27.7258 -99.5059 -160.201 80.3035 -41.3937 -50.2063 -169.7019 68.601 71.1667 -48.3289 -170.026 -175.9105 -55.967 63.3026 76.5651 -163.4913 -44.2218 -48.0037 71.9399 -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 0 112.0437 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1,7.1,8.1/rA:14O1O1O1NN2CCCHHHHHH/rB:;;s1s2;s3;s4s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.195851 0.000000 3.473762 4.532919 0.000000 1.238746 1.239020 3.401322 0.000000 2.778610 3.577620 1.235635 2.520861 0.000000 2.378278 2.373701 2.315977 1.533410 1.516835 0.000000 3.132216 3.145606 2.640135 2.452281 2.545734 1.534645 0.000000 3.585137 2.678938 3.361333 2.489263 2.452889 1.535876 2.527516 0.000000 4.115477 4.103019 2.615401 3.433878 2.820540 2.187956 1.096452 2.793482 0.000000 3.521859 2.954956 3.729353 2.679886 3.497468 2.186616 1.096703 2.785891 1.766705 0.000000 2.969360 3.589917 2.632527 2.718779 2.833101 2.192493 1.097043 3.494186 1.770841 1.764573 0.000000 4.464723 3.760265 3.320585 3.458890 2.676873 2.183374 2.835922 1.097280 2.660494 3.215701 3.838504 0.000000 4.002498 2.528630 4.265435 2.779315 3.434670 2.197983 2.749935 1.096552 3.076934 2.557776 3.774271 1.762142 0.000000 3.718399 2.791415 3.839441 2.733159 2.728907 2.193004 3.491510 1.097222 3.827048 3.772365 4.351571 1.766496 1.771415 0.000000 3.0156598 1.8062361 1.4979244 -10.01311 -9.92724 -9.92507 -1.17657 -1.11452 -1.01137 -0.82362 -0.67894 -0.66620 -0.65716 -0.52354 -0.51326 -0.50200 -0.47625 -0.45362 -0.43912 -0.41864 -0.39141 -0.38494 -0.38117 -0.36463 -0.34625 -0.29624 -0.27789 -0.26406 -0.21185 -0.17385 -0.13421 0.05279 0.07364 0.08052 0.08375 0.09697 0.13210 0.14928 0.16516 0.16749 0.18234 0.19062 0.21501 0.22946 0.24071 0.26558 0.27808 0.30222 0.31365 0.33579 0.35123 0.36174 0.42398 0.45998 0.48866 0.51295 0.53532 0.54027 0.57027 0.60955 0.61548 0.62768 0.65831 0.68591 0.72017 0.73923 0.79353 0.81838 0.88226 0.90427 0.94838 1.03172 1.07027 1.08435 1.10813 1.16142 1.20819 1.25597 1.31098 1.58402 1.60163 1.73664 22.44495 22.59121 22.60210 31.24122 31.33220 41.40808 41.44499 41.54600 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 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 -18.85813 -18.82493 -18.82383 -14.23520 -14.14029 -10.01311 -9.92724 -9.92507 -1.17657 -1.11452 -1.01137 -0.82362 -0.67894 -0.66620 -0.65716 -0.52354 -0.51326 -0.50200 -0.47625 -0.45362 -0.43912 -0.41864 -0.39141 -0.38494 -0.38117 -0.36463 -0.34625 -0.29624 -0.27789 -0.26406 -0.21185 -0.17385 -0.13421 0.05279 0.07364 0.08052 0.08375 0.09697 0.13210 0.14928 0.16516 0.16749 0.18234 0.19062 0.21501 0.22946 0.24071 0.26558 0.27808 0.30222 0.31365 0.33579 0.35123 0.36174 0.42398 0.45998 0.48866 0.51295 0.53532 0.54027 0.57027 0.60955 0.61548 0.62768 0.65831 0.68591 0.72017 0.73923 0.79353 0.81838 0.88226 0.90427 0.94838 1.03172 1.07027 1.08435 1.10813 1.16142 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-0.11972 -0.09322 -0.10640 0.20382 0.09848 0.14080 0.02501 0.23072 -0.28630 0.37249 -0.86348 -0.63419 0.15515 0.20897 0.64556 -0.36173 0.34002 -0.18155 0.09226 0.06588 0.02613 0.00811 -0.00217 0.00363 0.00236 -0.00559 0.00440 0.00257 -0.00023 0.00010 0.00030 0.00055 0.00004 0.00039 0.00365 -0.00027 -0.00541 0.00587 -0.00889 -0.00696 -0.00672 0.02031 0.00570 0.00598 -0.00757 0.01111 -0.04252 -0.00895 -0.00426 0.06815 0.14564 0.10782 0.00032 -0.06241 -0.03104 0.04010 -0.00566 -0.08640 -0.00080 -0.03958 -0.00830 -0.23082 -0.13439 -0.63258 -0.56015 -0.14589 -0.86984 -1.05789 -0.90719 -0.85695 -0.08471 -0.59137 1.23571 0.36059 -0.52824 -0.02536 0.67711 0.60899 -0.11275 0.00659 -0.19607 0.31460 -0.57171 -0.26104 0.03226 0.30270 0.40322 0.36641 0.00339 -0.56127 -0.00554 -0.73858 -0.09265 -0.43918 -0.04988 0.10629 -0.23370 -0.56909 -1.07816 -0.74479 1.01603 -0.80791 1.89966 1.18531 -0.14582 -0.22666 -0.90453 -0.05797 -0.39994 0.29970 -0.17477 -0.03051 -0.08191 -0.13477 -0.02424 -0.02850 0.01172 0.02706 -0.02098 0.00379 -0.00002 -0.00003 -0.00002 0.00005 -0.00009 -0.00035 -0.00037 -0.00019 0.00213 0.00101 -0.00218 0.03158 -0.02199 0.10803 -0.05024 -0.02000 -0.03711 0.05790 -0.03841 0.00147 -0.08079 0.02621 -0.03085 -0.12893 0.19133 0.12431 -0.01840 0.00111 -0.02901 0.02264 0.02923 0.04573 0.00683 0.03295 -0.06321 -0.04556 0.06107 0.01804 -0.00983 0.02157 -0.03299 0.12996 0.03524 -0.06913 0.03410 0.04760 0.04484 0.05091 -0.01026 -0.05697 0.02937 0.01788 -0.05908 -0.00347 -0.02687 -0.08908 0.05273 0.00834 -0.02646 -0.03366 -0.02112 -0.15227 -0.10335 -0.04206 -0.11470 -0.01116 -0.15293 0.13209 -0.05232 0.10208 0.13729 0.21071 -0.09458 -0.92646 0.20984 0.09166 -0.79152 0.02627 0.39007 -0.55393 0.35702 -0.08117 0.10021 0.03472 0.02697 0.00801 -0.00037 -0.00248 0.00579 0.00045 0.00402 0.00151 0.00026 0.00002 -0.00004 -0.00013 0.00051 0.00016 0.00385 -0.00008 -0.00119 -0.00712 0.00268 -0.00610 -0.00459 0.01614 0.00069 0.00109 -0.01782 0.03116 -0.02747 0.00144 -0.02203 -0.00382 -0.01329 -0.08068 0.15325 0.08719 0.00213 -0.01788 0.00931 -0.01146 -0.01705 0.10789 0.01407 0.10924 -0.61284 -0.67808 -0.22751 0.29093 -0.08975 -0.16294 -0.46631 2.15600 -0.34002 -0.82382 -0.32561 0.42418 0.46109 0.20373 -0.26401 -0.01896 0.06425 -0.10480 -0.26530 0.36441 -0.62166 -0.26086 -0.37225 0.13525 -0.39872 -0.30576 -0.42913 -0.14875 0.12749 -0.21705 -0.47938 0.18868 0.09888 0.17129 0.54573 -0.83866 -0.59294 -0.58335 0.93730 1.59454 -0.29714 -0.33261 1.68653 0.44382 -0.08232 0.69206 -0.13306 -0.07326 -0.02374 -0.10694 -0.08087 -0.14189 -0.04013 0.00552 -0.04145 -0.01578 -0.00128 -0.00995 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00031 -0.00037 -0.00020 0.00179 0.00176 -0.00117 0.03191 -0.04227 0.09771 -0.04972 -0.02986 -0.00031 0.05038 -0.07379 0.08251 0.05579 0.03110 -0.12770 -0.01901 -0.12553 -0.05622 0.17619 -0.01916 0.02452 0.01012 -0.00321 -0.00092 0.00318 0.06132 0.04024 0.00731 -0.07553 0.00252 0.09836 -0.04058 -0.02128 -0.01273 0.05162 0.06111 -0.03012 -0.03189 -0.02666 -0.01464 0.02274 -0.10836 0.10190 -0.00006 0.03623 0.06776 -0.09364 -0.00405 -0.03456 0.09418 -0.01009 -0.01660 -0.06608 -0.04246 -0.01037 -0.13924 -0.06462 -0.08534 -0.01684 -0.02738 -0.00660 0.07509 0.09756 0.39587 -0.19471 0.31105 0.84836 0.26386 0.61668 0.66064 0.17940 -0.48702 0.28679 -0.04762 0.08086 -0.05618 0.02525 0.00820 0.00123 -0.00053 -0.00010 0.00126 0.00253 -0.00246 0.00013 0.00006 -0.00007 0.00012 -0.00004 0.00003 0.00378 0.00129 -0.00055 0.00072 0.00717 -0.00927 -0.00025 0.01534 -0.00797 -0.01472 0.00876 0.02455 -0.03895 0.04042 0.03100 0.01592 -0.07240 -0.02015 -0.06868 -0.04233 0.14077 -0.01468 0.00680 0.00793 -0.02927 -0.01937 0.02537 0.37687 -0.07030 -0.64351 -0.89184 0.16555 1.05999 -0.33285 -0.65112 -0.31287 0.52168 1.23183 -0.44834 -0.09309 -0.28946 0.17700 0.06742 -1.70439 0.29198 0.29405 -0.05671 -0.09003 -0.61435 0.13417 -0.02401 -0.38949 0.32427 0.00317 -0.51850 0.24234 -0.37945 -0.30415 -0.23954 -0.26451 -0.04932 0.21832 -0.21109 -1.03404 -0.02218 -0.90841 1.26594 -0.49093 -1.36767 -0.99661 -1.23157 -1.36162 0.65001 0.51624 -0.08342 -0.03207 -0.08293 0.04186 -0.09985 -0.11211 -0.08555 -0.00358 0.00541 -0.00799 0.00265 -0.00958 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13269 0.85884 0.98950 0.91696 1.37953 0.91133 1.02709 0.44138 0.16473 0.34743 1.13268 0.85886 0.98822 0.91828 1.04069 1.23740 1.04362 0.24147 0.35630 0.35283 1.13274 0.85883 1.00056 0.91281 1.05667 0.94264 1.29302 0.25783 0.32415 0.34737 1.15961 0.83058 0.90917 0.54529 1.00210 0.97078 0.97214 0.13616 0.06447 0.29695 1.16043 0.82954 0.95941 0.86433 0.84055 0.73132 1.12497 0.03854 0.16749 0.21083 1.17450 0.81376 0.76700 0.45021 0.76408 0.85369 0.90248 0.01580 0.04557 0.05891 1.17417 0.81434 0.72535 0.68922 0.94680 0.95111 0.84159 0.20031 0.22806 0.10942 1.17419 0.81432 0.72799 0.69167 0.94647 0.85564 0.93318 0.20938 0.13514 0.19922 0.50700 0.25107 0.50877 0.24799 0.50817 0.22973 0.50792 0.26082 0.50527 0.23628 0.50860 0.23367 1.0578 3.4393 -1.1758 3.7855 -55.9181 -46.8556 -44.4092 1.4599 -1.0182 0.8249 -6.8571 2.2054 4.6518 1.4599 -1.0182 0.8249 2.3441 -3.3112 1.6279 3.5523 1.8659 -0.0932 -4.2989 -2.8180 1.8289 1.0306 -576.8315 -324.6398 -199.1654 15.3708 6.0980 -10.7155 -0.9241 0.2041 0.3038 -142.1329 -118.8311 -84.3333 -1.1725 1.9732 -0.1862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1,7.1,8.1/rA:14O1O1O1NN2CCCHHHHHH/rB:;;s1s2;s3;s4s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.287562 0.000000 3.546286 4.594023 0.000000 1.293493 1.283019 3.468744 0.000000 2.643710 3.461984 1.249394 2.413062 0.000000 2.373312 2.439375 2.408960 1.525634 1.630212 0.000000 2.979412 3.450448 2.765198 2.506458 2.615225 1.527350 0.000000 3.671088 2.783115 3.232101 2.529400 2.517939 1.528075 2.593005 0.000000 3.836219 4.409530 2.412364 3.429781 2.742842 2.149998 1.104572 2.925199 0.000000 3.606524 3.540195 3.806200 2.933543 3.576376 2.176999 1.102774 2.787986 1.796521 0.000000 2.611046 3.704584 3.033440 2.627738 2.931376 2.179045 1.102314 3.528615 1.788792 1.800399 0.000000 4.506118 3.861897 3.176033 3.477585 2.871718 2.162342 2.766104 1.102949 2.682808 2.942381 3.818705 0.000000 4.013757 2.576701 4.242627 2.747534 3.487074 2.168452 2.952229 1.103111 3.477551 2.737156 3.868802 1.797991 0.000000 3.911316 2.898133 3.493075 2.827106 2.613169 2.186476 3.531894 1.103337 3.837339 3.845588 4.353700 1.797748 1.781430 0.000000 2.8913058 1.7471402 1.4907991 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= 91 91 91 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1783 LenP2D= 6779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.41D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -452.058302355630 -452.155118432105 -0.096816076475 -452.196956021203 -0.041837589098 -449.078796839557 3.118159181646 -452.128955394327 -3.050158554770 -451.553681328204 0.575274066123 -452.343254841768 -0.789573513564 -452.292504796758 0.050750045010 -452.362952753792 -0.070447957034 -452.372697162921 -0.009744409129 -452.375648326473 -0.002951163552 -452.375838075170 -0.000189748696 -452.375839413413 -0.000001338243 -452.375874070185 -0.000034656772 -452.375873990156 0.000000080029 -452.375874017327 -0.000000027171 -452.375874147845 -0.000000130518 -452.375874191733 -0.000000043888 -452.375874192719 -0.000000000986 -452.375874192842 -0.000000000124 -452.375874192878 -0.000000000035 -452.375874192882 -0.000000000004 -452.375874193 22 4.510325902932e+02 -1.850931276705e+03 5.523216524695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 2818572288 MDV= 2809374250 LenX= 2809374250 LenY= 2809365345 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16185199e-01 1.35310567e+00 -4.62578674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 7 6 6 6 1 1 1 1 1 1 0.010311932 -0.060184325 -0.004209097 -0.047754959 0.033396357 -0.000372594 0.026281490 -0.007883291 -0.017745038 0.030710919 0.014489344 0.014003623 -0.020990198 -0.007277409 0.034792928 -0.003738212 0.035439690 -0.029304684 -0.001015030 -0.003491143 -0.008969607 0.003320879 0.001601769 0.009566857 0.003948143 0.001032863 0.002633510 -0.005108627 0.002690503 0.001605989 0.002324526 -0.004490924 -0.000562818 0.006217745 -0.000323338 -0.000999418 -0.003583305 -0.002885291 -0.004114881 -0.000925303 -0.002114804 0.003675230 0.060184325 0.018108693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -452.389999791898 -452.390030573688 -0.000030781790 -452.390016936734 0.000013636954 -452.390031528205 -0.000014591471 -452.390032331829 -0.000000803624 -452.390032583646 -0.000000251817 -452.390032606655 -0.000000023009 -452.390032610742 -0.000000004087 -452.390032610812 -0.000000000070 -452.390032610824 -0.000000000012 -452.390032610822 0.000000000002 -452.390032611 11 4.505648152017e+02 -1.839000585981e+03 5.467991516527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 2818572288 MDV= 2809374250 LenX= 2809374250 LenY= 2809365345 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= 4278 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 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 -18.867208 -18.822679 -18.821022 -14.219205 -14.150795 -10.014406 -9.930279 -9.928469 -1.128064 -1.106932 -0.974721 -0.811173 -0.673812 -0.667085 -0.643257 -0.522382 -0.501271 -0.486103 -0.467898 -0.444870 -0.441041 -0.406092 -0.392865 -0.386252 -0.381899 -0.373355 -0.355213 -0.286519 -0.270139 -0.258474 -0.221931 -0.176894 -0.143766 0.024128 0.047147 0.080450 0.086814 0.091669 0.119392 0.133298 0.149998 0.154168 0.157694 0.187127 0.189691 0.224866 0.231725 0.236797 0.270488 0.290824 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13280 0.85878 0.99499 0.93316 1.32756 0.90214 1.04348 0.44111 0.19486 0.36029 1.13278 0.85880 0.99409 0.93016 0.99868 1.26808 1.01477 0.24706 0.40210 0.34234 1.13278 0.85881 1.00242 0.91801 1.01718 1.05622 1.20545 0.20246 0.37060 0.36972 1.15971 0.83054 0.90429 0.60323 0.98208 0.95957 0.95691 0.13302 0.09377 0.27996 1.16069 0.82933 0.98063 0.88697 0.86940 0.78123 0.96542 0.00242 0.21076 0.22953 1.17458 0.81377 0.76386 0.47748 0.74491 0.84103 0.89599 0.02830 0.01977 0.03455 1.17419 0.81437 0.72564 0.70284 0.94238 0.95438 0.83797 0.19362 0.22800 0.10450 1.17419 0.81434 0.72611 0.70034 0.94882 0.85894 0.92627 0.21304 0.13242 0.19355 0.50154 0.25143 0.50585 0.25518 0.50473 0.23502 0.50547 0.26341 0.50180 0.23923 0.50520 0.23977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C H H H H H H -0.189185 -0.188867 -0.133652 0.096910 0.083615 0.205751 -0.677903 -0.688024 0.247033 0.238974 0.260246 0.231113 0.258965 0.255025 0.00000 5.85475434e-01 1.42367783e+00 -5.05377928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4881 3.6186 -1.2845 4.1181 -55.8299 -47.0410 -44.1743 0.1651 -0.0638 0.4107 -6.8148 1.9741 4.8407 0.1651 -0.0638 0.4107 5.8506 -4.1756 0.7671 3.8598 0.4293 -3.8522 -0.4412 -2.6314 1.5983 2.5071 -583.1646 -328.9860 -213.8960 -1.6926 9.6339 -19.5830 -8.0800 4.2980 -3.2461 -140.9934 -122.7208 -88.9377 -2.2667 0.6837 -2.8383 0 -452.3900326 3.778E-9 6.298E-5 -5.0666735,1.467704,3.5989694,0.1227199,-0.0474322,0.3053331 C01 [X(C3H6N2O3)] 0.5854754 1.4236778 -0.5053779 @ -0.000013503 0.000206703 0.000042466 0.000028195 0.000034600 0.000016543 0.000023321 -0.000030426 0.000039654 0.000040440 -0.000179926 -0.000101451 0.000086705 -0.000041019 -0.000012312 -0.000108041 0.000010023 -0.000097618 0.000000084 0.000001390 0.000151367 -0.000069534 -0.000038925 0.000063586 -0.000025353 0.000007784 -0.000014536 0.000015369 -0.000002378 -0.000036493 -0.000000076 -0.000025461 -0.000011817 -0.000001757 0.000018352 -0.000015802 0.000033152 0.000052228 -0.000004559 -0.000009001 -0.000012946 -0.000019027 112.0437 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1,7.1,8.1/rA:14O1O1O1NN2CCCHHHHHH/rB:;;s1s2;s3;s4s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000145783 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0437 0 1 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1,7.1,8.1/rA:14O1O1O1NN2CCCHHHHHH/rB:;;s1s2;s3;s4s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20820.inp" -scrdir="/scratch/" chk=000145783-Freq.chk nprocshared=8 mem=21GB #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 000145783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 14 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000241 0.000076 0.017464 0.004876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 389.2465737516 92 216 92 31 31 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1,7.1,8.1/rA:14O1O1O1NN2CCCHHHHHH/rB:;;s1s2;s3;s4s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.287562 0.000000 3.546286 4.594022 0.000000 1.293493 1.283019 3.468743 0.000000 2.643710 3.461984 1.249394 2.413062 0.000000 2.373312 2.439375 2.408959 1.525633 1.630212 0.000000 2.979413 3.450449 2.765198 2.506458 2.615226 1.527350 0.000000 3.671089 2.783115 3.232101 2.529400 2.517939 1.528075 2.593005 0.000000 3.836219 4.409530 2.412363 3.429781 2.742842 2.149998 1.104572 2.925200 0.000000 3.606525 3.540195 3.806201 2.933542 3.576377 2.177000 1.102774 2.787986 1.796522 0.000000 2.611046 3.704584 3.033439 2.627738 2.931377 2.179045 1.102314 3.528615 1.788793 1.800400 0.000000 4.506119 3.861897 3.176033 3.477585 2.871718 2.162343 2.766104 1.102950 2.682807 2.942381 3.818705 0.000000 4.013757 2.576700 4.242627 2.747533 3.487074 2.168452 2.952229 1.103111 3.477551 2.737156 3.868802 1.797992 0.000000 3.911316 2.898133 3.493075 2.827106 2.613169 2.186476 3.531894 1.103337 3.837338 3.845589 4.353700 1.797748 1.781431 0.000000 C3H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:7,8,6,5,4,3,1,2/E:(1,2)(7,8)/CRV:4.2,6.1,7.1,8.1/rA:14O1O1O1NN2CCCHHHHHH/rB:;;s1s2;s3;s4s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 2.8913053 1.7471403 1.4907992 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= 1830 NPrTT= 9502 LenC2= 1783 LenP2D= 6779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.41D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -452.055443581093 -452.100405137490 -0.044961556397 -450.418688759875 1.681716377615 -452.167684140246 -1.748995380371 -452.312142305934 -0.144458165688 -452.092134986944 0.220007318990 -452.344329318122 -0.252194331178 -452.239858700331 0.104470617791 -452.378522383343 -0.138663683012 -452.389097228615 -0.010574845273 -452.389980861043 -0.000883632428 -452.390007702253 -0.000026841210 -452.390018985087 -0.000011282835 -452.390021543280 -0.000002558193 -452.390022009584 -0.000000466304 -452.390023379419 -0.000001369835 -452.390023434054 -0.000000054635 -452.390023382264 0.000000051790 -452.390023435388 -0.000000053124 -452.390023438609 -0.000000003221 -452.390023438671 -0.000000000062 -452.390023438705 -0.000000000034 -452.390023438705 0.000000000000 -452.390023439 23 4.505648836893e+02 -1.839000653563e+03 5.467991726833e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113533. IVT= 45410 IEndB= 45410 NGot= 2818572288 MDV= 2809374098 LenX= 2809374098 LenY= 2809365193 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10102425. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.20D-15 2.22D-09 XBig12= 3.53D+02 1.26D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.20D-15 2.22D-09 XBig12= 2.69D+02 4.88D+00. 42 vectors produced by pass 2 Test12= 4.20D-15 2.22D-09 XBig12= 9.19D-01 1.56D-01. 42 vectors produced by pass 3 Test12= 4.20D-15 2.22D-09 XBig12= 8.64D-04 4.44D-03. 29 vectors produced by pass 4 Test12= 4.20D-15 2.22D-09 XBig12= 1.53D-07 5.93D-05. 5 vectors produced by pass 5 Test12= 4.20D-15 2.22D-09 XBig12= 1.57D-11 5.74D-07. 1 vectors produced by pass 6 Test12= 4.20D-15 2.22D-09 XBig12= 3.45D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 203 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.129 6.102 61.188 -0.010 -0.780 47.200 209.409 43.452 148.182 0.295 -8.390 76.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175S 2017-07-21T12:38:06.000+02:00 -18.86720 -18.82268 -18.82103 -14.21920 -14.15079 -10.01440 -9.93027 -9.92848 -1.12806 -1.10693 -0.97472 -0.81117 -0.67381 -0.66708 -0.64325 -0.52238 -0.50127 -0.48610 -0.46789 -0.44487 -0.44104 -0.40609 -0.39286 -0.38626 -0.38190 -0.37336 -0.35521 -0.28652 -0.27014 -0.25848 -0.22193 -0.17689 -0.14377 0.02413 0.04714 0.08045 0.08682 0.09167 0.11938 0.13330 0.15000 0.15417 0.15769 0.18713 0.18970 0.22486 0.23173 0.23680 0.27049 0.29082 0.31192 0.33701 0.34638 0.35943 0.43484 0.47399 0.49648 0.51380 0.51599 0.53175 0.58482 0.59615 0.60244 0.61635 0.66044 0.69989 0.72314 0.74656 0.78729 0.81890 0.88363 0.90921 0.92571 1.03301 1.06942 1.08209 1.09795 1.15549 1.19304 1.23337 1.28866 1.54812 1.58044 1.69996 22.43179 22.58853 22.60278 31.25492 31.29080 41.38604 41.43393 41.52176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C H H H H H H -0.189223 -0.188895 -0.133658 0.096947 0.083579 0.205822 -0.677916 -0.688036 0.247053 0.238997 0.260250 0.231106 0.258968 0.255007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N N C C C -0.189223 -0.188895 -0.133658 0.096947 0.083579 0.205822 0.068384 0.057044 0.00000 -7.19776742e-01 1.28502202e+00 6.74906572e-01 7.91290244e+01 6.10176889e+00 6.11881611e+01 -1.02602549e-02 -7.80495227e-01 4.71997280e+01 -13.3353 -6.0580 0.0002 0.0005 0.0006 15.1282 51.1793 96.1388 143.2399 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 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 51.1391 96.1264 143.2145 170.2881 209.3567 257.0673 287.7288 316.1451 331.4940 400.3028 522.1825 554.6664 653.7788 708.8655 762.3224 916.6327 956.9739 989.8813 1115.9492 1177.7245 1200.1957 1229.4652 1370.7003 1387.6381 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