Gaussian 09 GINC-KIMIK2027 CBGUSER 000125735 EM64L-G09RevD.01 2-Jul-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 145.04550319999998 0 1 AuxInfo=1/0/N:8,7,10,9,1,6,3,5,2,4/CRV:3.3,4.3,8.1,10.1/rA:16FOOO1O1NCCC3C3HHHHHH/rB:;;;;;s6;s1s7;s2s4s7;s3s5s8;s7;s8;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14458.inp" -scrdir="/scratch/" chk=000125735.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 000125735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 15 10 16 9 10 7 13 14 8 9 11 10 12 1.3647 1.3589 0.981 1.3554 0.9809 1.2246 1.2228 1.4652 1.0196 1.0193 1.5296 1.5201 1.0959 1.5071 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 13 6 6 6 8 8 9 1 1 1 7 7 10 2 2 4 3 3 5 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 15 16 13 14 14 8 9 11 9 11 11 7 10 12 10 12 12 4 7 7 5 8 8 111.8707 111.9436 109.5302 109.5414 106.1142 109.2379 107.4954 108.6452 111.2518 111.3045 108.7965 108.9888 110.1811 106.1448 112.8964 110.9124 107.4981 122.631 112.1306 125.2303 123.9369 111.4058 124.644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 13 13 13 14 14 14 6 6 6 9 9 9 11 11 11 6 6 8 8 11 11 1 1 7 7 12 12 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 5 8 8 9 11 8 9 11 1 10 12 1 10 12 1 10 12 2 4 2 4 2 4 3 5 3 5 3 5 0.315 179.3335 0.5482 179.274 175.1666 -64.001 53.5738 59.1651 179.9975 -62.4277 55.5161 178.2937 -60.99 -62.9974 59.7802 -179.5035 175.4861 -61.7363 58.98 147.3043 -33.7076 -93.1399 85.8482 29.8279 -151.184 -174.0186 4.6964 63.8711 -117.4139 -58.7728 119.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 79 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2523 LenP2D= 9258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.65D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00170 0.00495 0.00788 0.01747 0.02116 0.02241 0.03698 0.04167 0.04982 0.05260 0.05687 0.06038 0.06721 0.10115 0.15244 0.15750 0.16205 0.16355 0.17851 0.18286 0.19141 0.23239 0.23780 0.24468 0.25279 0.25850 0.29498 0.31373 0.32085 0.34106 0.34451 0.39056 0.44561 0.45813 0.47443 0.51181 0.51222 0.52937 0.56069 0.91363 0.93565 RFO step: Lambda=-5.03712271D-07. 1 2 3 0.00150901 0.00000171 0.00000000 0.00000176 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.74391 2.64255 1.88072 2.64844 1.87938 2.35242 2.34309 2.75391 1.93727 1.93306 2.93150 2.92958 2.08900 2.89304 2.08800 1.92982 1.91714 1.97589 1.99432 1.95052 1.90639 1.98405 1.91446 1.92914 1.85099 1.87389 1.89187 1.89448 1.87644 2.01742 1.86787 1.91103 2.15321 1.93152 2.19830 2.16563 1.88662 2.22992 -0.07894 3.08085 0.05034 -3.13647 -1.17462 0.98880 3.08675 2.84886 -1.27092 0.82704 1.20472 -2.94799 -0.81440 -0.99071 1.13977 -3.00983 -3.01646 -0.88599 1.24760 3.04981 -0.07302 -1.08235 2.07801 0.92909 -2.19373 -3.08677 0.00745 1.06733 -2.12164 -1.04310 2.05112 -0.00006 -0.00005 0.00002 0.00023 0.00002 0.00012 0.00008 0.00022 0.00016 0.00022 0.00008 0.00000 0.00001 -0.00012 0.00000 0.00001 -0.00004 0.00008 -0.00001 -0.00004 0.00000 0.00008 -0.00006 -0.00008 0.00006 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00006 0.00004 -0.00001 -0.00004 0.00005 -0.00009 0.00006 0.00004 0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00004 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00028 0.00006 -0.00001 0.00007 -0.00004 -0.00008 0.00006 0.00007 0.00023 0.00019 0.00061 0.00007 -0.00004 -0.00042 -0.00001 -0.00007 0.00010 0.00015 0.00010 -0.00022 0.00005 0.00020 -0.00037 -0.00030 0.00011 0.00030 -0.00021 0.00026 0.00023 -0.00030 -0.00060 0.00065 0.00011 -0.00002 -0.00010 -0.00004 -0.00006 0.00011 -0.00001 0.00025 -0.00037 -0.00009 -0.00253 -0.00274 -0.00249 -0.00245 -0.00266 -0.00240 -0.00012 -0.00016 0.00003 -0.00020 -0.00023 -0.00005 -0.00047 -0.00050 -0.00032 -0.00307 -0.00280 -0.00309 -0.00283 -0.00295 -0.00268 0.00100 0.00130 0.00129 0.00159 0.00179 0.00209 -0.00001 -0.00013 0.00004 0.00025 0.00005 0.00016 0.00007 0.00031 0.00005 0.00019 -0.00010 -0.00015 0.00001 -0.00010 0.00004 -0.00002 -0.00029 0.00020 -0.00025 -0.00008 0.00006 0.00003 -0.00007 -0.00031 0.00038 -0.00005 0.00014 0.00011 -0.00015 0.00014 -0.00016 -0.00010 -0.00002 -0.00015 0.00018 -0.00031 0.00033 -0.00003 0.00083 0.00019 -0.00055 -0.00065 -0.00040 -0.00074 -0.00084 -0.00023 -0.00057 -0.00067 0.00009 0.00044 0.00029 0.00023 0.00058 0.00043 0.00024 0.00059 0.00044 0.00162 0.00096 0.00148 0.00082 0.00173 0.00107 -0.00322 -0.00333 -0.00359 -0.00369 -0.00340 -0.00351 -0.00030 -0.00007 0.00003 0.00032 0.00001 0.00007 0.00013 0.00038 0.00028 0.00038 0.00051 -0.00008 -0.00003 -0.00052 0.00003 -0.00009 -0.00019 0.00034 -0.00015 -0.00030 0.00010 0.00023 -0.00044 -0.00061 0.00049 0.00024 -0.00008 0.00037 0.00008 -0.00015 -0.00076 0.00055 0.00009 -0.00017 0.00008 -0.00034 0.00027 0.00008 0.00082 0.00044 -0.00092 -0.00073 -0.00293 -0.00348 -0.00333 -0.00268 -0.00323 -0.00308 -0.00003 0.00029 0.00031 0.00003 0.00035 0.00038 -0.00022 0.00009 0.00012 -0.00145 -0.00184 -0.00162 -0.00201 -0.00121 -0.00160 -0.00222 -0.00203 -0.00230 -0.00211 -0.00161 -0.00142 2.74361 2.64248 1.88074 2.64876 1.87938 2.35249 2.34322 2.75429 1.93755 1.93344 2.93201 2.92950 2.08897 2.89252 2.08803 1.92973 1.91694 1.97624 1.99417 1.95022 1.90649 1.98428 1.91402 1.92853 1.85148 1.87414 1.89179 1.89485 1.87652 2.01726 1.86711 1.91158 2.15330 1.93135 2.19838 2.16529 1.88688 2.23000 -0.07812 3.08129 0.04942 -3.13720 -1.17754 0.98532 3.08342 2.84618 -1.27415 0.82396 1.20469 -2.94771 -0.81409 -0.99067 1.14012 -3.00945 -3.01669 -0.88590 1.24772 3.04835 -0.07486 -1.08396 2.07601 0.92788 -2.19533 -3.08899 0.00542 1.06504 -2.12374 -1.04471 2.04970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000066 0.004913 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.235677e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 15 10 16 9 10 7 13 14 8 9 11 10 12 1.452 1.3984 0.9952 1.4015 0.9945 1.2448 1.2399 1.4573 1.0252 1.0229 1.5513 1.5503 1.1054 1.5309 1.1049 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 10 7 7 13 6 6 6 8 8 9 1 1 1 7 7 10 2 2 4 3 3 5 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 15 16 13 14 14 8 9 11 9 11 11 7 10 12 10 12 12 4 7 7 5 8 8 110.5705 109.8439 113.2104 114.2659 111.7565 109.2281 113.6778 109.6904 110.5316 106.0539 107.3661 108.3963 108.5456 107.5122 115.5895 107.0211 109.4937 123.3698 110.6677 125.9533 124.0817 108.0951 127.7648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 15 15 16 16 13 13 13 14 14 14 6 6 6 9 9 9 11 11 11 6 6 8 8 11 11 1 1 7 7 12 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 4 7 5 8 8 9 11 8 9 11 1 10 12 1 10 12 1 10 12 2 4 2 4 2 4 3 5 3 5 3 -4.5227 176.5196 2.8844 -179.7063 -67.3006 56.6538 176.8577 163.2274 -72.8182 47.3857 69.0252 -168.9076 -46.662 -56.7633 65.3039 -172.4504 -172.8306 -50.7634 71.4822 174.741 -4.1837 -62.014 119.0613 53.2332 -125.6915 -176.8588 0.4268 61.1537 -121.5608 -59.765 -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 0 145.04550319999998 AuxInfo=1/0/N:8,7,10,9,1,6,3,5,2,4/CRV:3.3,4.3,8.1,10.1/rA:16FOOO1O1NCCC3C3HHHHHH/rB:;;;;;s6;s1s7;s2s4s7;s3s5s8;s7;s8;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.890432 0.000000 3.544242 3.349742 0.000000 3.111447 2.267340 4.670815 0.000000 2.688703 3.619331 2.276519 4.169335 0.000000 2.755261 3.551229 4.292732 2.782200 4.693480 0.000000 2.358069 2.390322 2.958927 2.440900 3.482446 1.465198 0.000000 1.364715 3.240837 2.366267 3.249614 2.421061 2.441982 1.529577 0.000000 2.895853 1.358890 3.589046 1.224587 3.565877 2.407628 1.520103 2.517117 0.000000 2.356438 3.143192 1.355351 3.866421 1.222755 3.799193 2.530730 1.507069 3.011157 0.000000 3.310612 2.466548 2.712393 3.248068 3.922665 2.091540 1.095908 2.181440 2.141321 2.819245 0.000000 1.973940 4.168784 2.598614 4.221847 3.092778 2.714044 2.176842 1.096323 3.473873 2.113468 2.528169 0.000000 3.715472 3.635365 4.895990 2.941683 5.473737 1.019599 2.045784 3.333302 2.631586 4.560443 2.338124 3.627367 0.000000 3.047165 4.343525 4.411210 3.775461 5.040824 1.019288 2.045687 2.631134 3.306294 4.048692 2.393346 2.468082 1.629550 0.000000 4.511335 0.980992 4.160683 2.387723 4.106628 4.291700 3.263643 4.061724 1.949896 3.873687 3.425380 5.052141 4.296223 5.164516 0.000000 4.291600 3.783153 0.980924 5.310016 2.406848 5.233730 3.853894 3.242127 4.260640 1.947521 3.587124 3.504420 5.808282 5.389316 4.457000 0.000000 1.7321582 1.1220363 0.9585940 -13.99587 -10.05535 -10.04511 -10.01431 -9.97083 -1.12500 -1.05689 -1.04787 -0.97054 -0.95831 -0.84953 -0.73597 -0.66524 -0.60188 -0.56463 -0.51542 -0.49104 -0.48356 -0.43842 -0.43462 -0.42360 -0.41615 -0.40576 -0.40343 -0.39401 -0.36541 -0.34534 -0.31232 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-0.02392 0.01281 0.00946 -0.00111 -0.00600 -0.00003 0.00034 0.00011 -0.00008 -0.00013 0.00003 -0.00063 0.00031 0.00179 0.00020 0.00054 0.00620 -0.00038 0.00866 0.00307 -0.00616 -0.03112 0.03252 -0.07026 0.05441 -0.03402 -0.01211 -0.04721 -0.01478 -0.02552 0.03309 -0.02140 -0.00568 0.00358 0.01790 -0.06446 0.00496 0.05967 0.00963 -0.00310 0.00345 -0.03162 0.01125 -0.02604 -0.04358 0.01443 1.21179 -0.29959 -0.48822 -0.33532 0.20264 -0.49580 0.16998 -0.30518 -0.18702 -0.65856 0.51686 0.12020 -0.30362 -0.15870 -0.15555 -0.06585 0.29628 -0.07206 0.60702 -0.15386 -0.57221 0.29202 0.09163 0.07364 -0.13540 0.00441 0.30584 -0.09230 -0.00042 -0.04593 -0.02554 -0.08089 -0.10952 0.09853 -0.05958 0.10804 0.58497 -0.14299 0.02774 -1.31277 0.68039 -0.64652 -0.91628 -0.74012 -0.52580 -0.26941 -0.37983 0.28260 -0.49761 -0.34350 -0.35331 -0.14757 -0.23074 0.62282 -0.43323 0.20720 0.04670 0.37174 0.34483 -0.01937 0.07617 -0.02200 -0.02493 -0.07790 0.03625 -0.00647 -0.00251 0.00406 -0.00544 0.00925 0.00198 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13095 0.86133 1.02420 0.91762 1.40713 1.36260 1.16809 0.47346 0.45528 0.33718 1.13228 0.85944 0.95093 0.86723 1.24179 1.00810 1.22893 0.47308 0.19462 0.44661 1.13227 0.85947 0.95002 0.86516 1.15530 1.16527 1.16145 0.37095 0.37945 0.36156 1.13252 0.85913 0.98149 0.83496 1.02717 1.31322 1.04396 0.28872 0.43588 0.24701 1.13252 0.85914 0.98009 0.84043 1.13585 1.12548 1.12474 0.35904 0.36844 0.26048 1.15942 0.83090 0.84690 0.82701 0.93528 0.94766 1.17297 0.15667 0.17568 0.46756 1.17426 0.81412 0.73539 0.58644 0.84498 0.85639 0.93714 0.02649 0.04137 0.21325 1.17435 0.81395 0.76295 0.51016 0.90882 0.91540 0.75179 0.06319 0.13603 0.01981 1.17457 0.81392 0.81032 0.20158 0.79084 0.84044 0.83842 0.15675 0.10267 0.12144 1.17454 0.81393 0.81073 0.20586 0.84401 0.81479 0.82234 0.15107 0.15877 0.07966 0.51442 0.21633 0.51562 0.24713 0.50863 0.22206 0.51043 0.22272 0.47554 0.13715 0.47407 0.13085 -1.0527 -1.7667 5.7009 6.0605 -55.2217 -48.7340 -60.5857 -1.3524 1.8994 6.2751 -0.3746 6.1131 -5.7385 -1.3524 1.8994 6.2751 -24.2202 -22.4066 -2.6719 -0.8896 -13.0171 30.1745 7.3983 5.5581 2.0420 11.7519 -762.6353 -358.6183 -285.5262 24.2259 -7.6556 -36.0323 27.2597 7.5873 -5.6033 -181.6846 -189.3260 -112.1768 -14.8825 -8.2626 12.7576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.04550319999998 AuxInfo=1/0/N:8,7,10,9,1,6,3,5,2,4/CRV:3.3,4.3,8.1,10.1/rA:16FOOO1O1NCCC3C3HHHHHH/rB:;;;;;s6;s1s7;s2s4s7;s3s5s8;s7;s8;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.441313 0.000000 3.636963 3.274509 0.000000 3.495137 2.328110 4.962429 0.000000 2.780525 3.206360 2.334335 4.819045 0.000000 2.938001 3.725964 4.204307 2.886222 4.852424 0.000000 2.436498 2.426743 2.980539 2.493813 3.621786 1.457308 0.000000 1.452013 2.955614 2.375030 3.539771 2.491216 2.453415 1.551281 0.000000 2.886580 1.398378 3.722518 1.244848 3.787624 2.518264 1.550268 2.548865 0.000000 2.422013 2.821872 1.401495 4.304976 1.239910 3.844238 2.608021 1.530933 3.152145 0.000000 3.360311 2.609079 2.557794 3.191712 3.882236 2.105080 1.105450 2.139381 2.156009 2.742428 0.000000 2.072373 3.979055 2.629479 4.408979 3.171660 2.560970 2.151932 1.104922 3.480501 2.166465 2.507211 0.000000 2.698979 4.065789 4.858825 2.803131 5.067422 1.025158 2.086209 2.755987 2.757283 4.230417 2.986499 2.933898 0.000000 3.929278 4.109884 4.802247 3.058746 5.689354 1.022931 2.096527 3.366920 2.890425 4.639931 2.387862 3.456529 1.695505 0.000000 4.075708 0.995232 4.169737 2.436407 3.784041 4.483975 3.307312 3.836982 1.980891 3.650310 3.550944 4.898264 4.695704 4.801367 0.000000 4.382787 3.695841 0.994523 5.655905 2.436126 5.173075 3.891269 3.258799 4.419326 1.974728 3.434680 3.550070 5.809351 5.747242 4.465847 0.000000 1.8019516 1.0273602 0.9103850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2517 LenP2D= 9197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.67D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -610.530338493634 -610.600960216119 -0.070621722485 -610.664975274111 -0.064015057992 -610.132196741113 0.532778532997 -610.768688172285 -0.636491431172 -610.800618397820 -0.031930225535 -610.810815065186 -0.010196667366 -610.810951075216 -0.000136010030 -610.810963524489 -0.000012449273 -610.810968029098 -0.000004504609 -610.810953233801 0.000014795297 -610.810953083034 0.000000150768 -610.810953356352 -0.000000273319 -610.810953391395 -0.000000035042 -610.810953398841 -0.000000007446 -610.810953398918 -0.000000000078 -610.810953398942 -0.000000000024 -610.810953398944 -0.000000000003 -610.810953399 18 6.090102026401e+02 -2.599165200168e+03 7.991389183060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21033360. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.14160776e-01 -6.95082510e-01 2.24289642e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 0.007328695 0.018790562 -0.049066219 -0.018556944 -0.018814378 0.022073214 0.001345431 0.001016451 0.030725074 0.022455450 0.002768194 -0.024094874 -0.014629070 -0.010743745 -0.031475729 0.003460047 0.008537288 0.004645250 0.013639175 -0.001289548 0.012329479 -0.005486203 -0.007211349 0.033890928 -0.004696778 0.014065277 0.000764978 0.006517861 0.005550908 -0.002516117 -0.014967825 -0.010677738 0.003332732 -0.000660792 0.003580085 0.012461343 0.012404532 -0.003545211 -0.003309992 -0.004706719 0.012672731 0.000949067 0.004040497 -0.006931165 -0.008598342 -0.007487358 -0.007768360 -0.002110791 0.049066219 0.014772025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.840281271187 -610.840792546618 -0.000511275431 -610.840774131179 0.000018415440 -610.840798904719 -0.000024773540 -610.840799158661 -0.000000253942 -610.840762895542 0.000036263119 -610.840762977600 -0.000000082058 -610.840762930859 0.000000046741 -610.840762998903 -0.000000068043 -610.840763001416 -0.000000002513 -610.840763001541 -0.000000000125 -610.840763001541 0.000000000001 -610.840763001555 -0.000000000014 -610.840763002 13 6.082760230609e+02 -2.578708035288e+03 7.894356724457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032459. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.269472 -18.829631 -18.828907 -18.787139 -18.786731 -13.998122 -10.058578 -10.053192 -10.014548 -9.980907 -1.094143 -1.036180 -1.033758 -0.959002 -0.957219 -0.839821 -0.729030 -0.655317 -0.588634 -0.554830 -0.496981 -0.495418 -0.463584 -0.444258 -0.435023 -0.428202 -0.416328 -0.406880 -0.394240 -0.372029 -0.363629 -0.350479 -0.317627 -0.308762 -0.298832 -0.290674 -0.254749 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13101 0.86134 1.02357 0.93162 1.38455 1.39324 1.13034 0.49166 0.48964 0.36557 1.13236 0.85940 0.95237 0.88696 1.20025 1.03464 1.21407 0.42898 0.25550 0.45400 1.13236 0.85939 0.95258 0.88783 1.14551 1.17684 1.12555 0.37793 0.41269 0.35836 1.13256 0.85913 0.98108 0.84366 1.05495 1.26712 1.04878 0.22593 0.43942 0.35322 1.13257 0.85909 0.98315 0.84719 1.14242 1.09638 1.12875 0.36377 0.35537 0.28187 1.15925 0.83121 0.83035 0.76293 1.04053 1.05128 1.00274 0.29965 0.36179 0.21561 1.17433 0.81412 0.73456 0.58040 0.84802 0.83376 0.92993 0.03744 0.07057 0.20099 1.17452 0.81389 0.76015 0.57040 0.87918 0.93638 0.69494 0.05411 0.14011 0.01595 1.17472 0.81393 0.81351 0.24492 0.83344 0.82273 0.75548 0.09579 0.11706 0.15646 1.17466 0.81394 0.81151 0.23957 0.82981 0.79542 0.80354 0.14146 0.15193 0.07012 0.50530 0.20936 0.50459 0.22463 0.49498 0.20529 0.49985 0.21299 0.46925 0.13992 0.46997 0.13826 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O O O N C C C C H H H H H H -0.202532 -0.418519 -0.429053 -0.205852 -0.190558 -0.555354 -0.224125 -0.039631 0.171969 0.168039 0.285336 0.270776 0.299731 0.287167 0.390833 0.391774 0.00000 -1.50656488e-01 -6.12445037e-01 1.30284190e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3829 -1.5567 3.3115 3.6791 -56.6938 -51.4614 -59.9556 2.2253 -2.3024 0.1440 -0.6569 4.5755 -3.9186 2.2253 -2.3024 0.1440 -37.9008 -21.9609 -16.3841 1.5298 6.3689 20.0507 10.4485 -4.9729 -15.3579 8.6825 -893.7777 -376.6256 -285.1356 58.7433 -46.0823 -37.3291 -17.4453 -19.2331 -25.9020 -183.6559 -189.5549 -125.7790 -26.2503 -29.8481 -0.3914 0 -610.840763 7.243E-9 1.055E-4 -0.4883824,3.4017875,-2.9134051,1.6544568,-1.7117746,0.107065 C01 [X(C4H6F1N1O4)] -0.1506565 -0.612445 1.3028419 @ 0.000022539 0.000000626 0.000070787 0.000005253 0.000068322 -0.000006992 -0.000051273 -0.000104824 0.000216517 0.000092029 -0.000009568 -0.000094436 -0.000073960 -0.000042744 -0.000034548 -0.000142387 0.000123883 0.000016150 -0.000099388 -0.000169053 0.000003770 -0.000206631 -0.000103566 -0.000222390 -0.000147455 -0.000061049 0.000083140 0.000241466 0.000242293 -0.000135493 0.000059422 0.000014331 0.000040323 0.000057311 0.000017347 0.000021838 0.000109198 0.000080898 -0.000092984 0.000158432 -0.000043168 0.000162845 0.000002529 -0.000021825 -0.000000873 -0.000027083 0.000008097 -0.000027652 145.04550319999998 AuxInfo=1/0/N:8,7,10,9,1,6,3,5,2,4/CRV:3.3,4.3,8.1,10.1/rA:16FOOO1O1NCCC3C3HHHHHH/rB:;;;;;s6;s1s7;s2s4s7;s3s5s8;s7;s8;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000125735 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H6FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.04550319999998 0 1 AuxInfo=1/0/N:8,7,10,9,1,6,3,5,2,4/CRV:3.3,4.3,8.1,10.1/rA:16FOOO1O1NCCC3C3HHHHHH/rB:;;;;;s6;s1s7;s2s4s7;s3s5s8;s7;s8;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7213.inp" -scrdir="/scratch/" chk=000125735-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 000125735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000270 0.000107 0.038835 0.010219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.876658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.1556040817 112 264 112 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.04550319999998 AuxInfo=1/0/N:8,7,10,9,1,6,3,5,2,4/CRV:3.3,4.3,8.1,10.1/rA:16FOOO1O1NCCC3C3HHHHHH/rB:;;;;;s6;s1s7;s2s4s7;s3s5s8;s7;s8;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.441313 0.000000 3.636963 3.274509 0.000000 3.495137 2.328109 4.962428 0.000000 2.780524 3.206360 2.334335 4.819044 0.000000 2.938002 3.725964 4.204307 2.886222 4.852424 0.000000 2.436498 2.426742 2.980539 2.493813 3.621785 1.457308 0.000000 1.452013 2.955613 2.375031 3.539770 2.491215 2.453415 1.551281 0.000000 2.886580 1.398378 3.722518 1.244847 3.787624 2.518264 1.550268 2.548865 0.000000 2.422013 2.821872 1.401495 4.304976 1.239910 3.844238 2.608021 1.530933 3.152145 0.000000 3.360312 2.609078 2.557794 3.191712 3.882235 2.105080 1.105450 2.139382 2.156009 2.742429 0.000000 2.072373 3.979055 2.629479 4.408978 3.171660 2.560970 2.151932 1.104923 3.480500 2.166464 2.507211 0.000000 2.698980 4.065789 4.858826 2.803131 5.067422 1.025158 2.086209 2.755987 2.757284 4.230418 2.986500 2.933898 0.000000 3.929279 4.109884 4.802247 3.058746 5.689353 1.022931 2.096527 3.366920 2.890425 4.639932 2.387862 3.456529 1.695505 0.000000 4.075708 0.995233 4.169737 2.436406 3.784041 4.483975 3.307312 3.836982 1.980891 3.650310 3.550944 4.898263 4.695704 4.801367 0.000000 4.382787 3.695841 0.994522 5.655904 2.436125 5.173075 3.891268 3.258799 4.419325 1.974727 3.434680 3.550069 5.809351 5.747241 4.465847 0.000000 C4H6FNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.04550319999998 AuxInfo=1/0/N:8,7,10,9,1,6,3,5,2,4/CRV:3.3,4.3,8.1,10.1/rA:16FOOO1O1NCCC3C3HHHHHH/rB:;;;;;s6;s1s7;s2s4s7;s3s5s8;s7;s8;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;; 1.8019515 1.0273603 0.9103852 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2517 LenP2D= 9197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.67D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -610.566691183278 -610.632789433531 -0.066098250253 -610.691890202776 -0.059100769245 -610.111059577126 0.580830625650 -610.794478163957 -0.683418586832 -610.827289506785 -0.032811342827 -610.840386610581 -0.013097103797 -610.840631125551 -0.000244514969 -610.840686372555 -0.000055247004 -610.840693442445 -0.000007069890 -610.840799525078 -0.000106082633 -610.840799167718 0.000000357360 -610.840799686129 -0.000000518412 -610.840799692938 -0.000000006809 -610.840799700011 -0.000000007073 -610.840799700124 -0.000000000113 -610.840799700153 -0.000000000029 -610.840799700154 0.000000000000 -610.840799700 18 6.082758502026e+02 -2.578707795355e+03 7.894355413709e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21032643. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21023946. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.58D-15 1.96D-09 XBig12= 8.63D+01 4.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.58D-15 1.96D-09 XBig12= 7.73D+01 2.78D+00. 48 vectors produced by pass 2 Test12= 5.58D-15 1.96D-09 XBig12= 1.21D-01 4.44D-02. 48 vectors produced by pass 3 Test12= 5.58D-15 1.96D-09 XBig12= 1.23D-04 1.17D-03. 38 vectors produced by pass 4 Test12= 5.58D-15 1.96D-09 XBig12= 1.97D-08 1.30D-05. 7 vectors produced by pass 5 Test12= 5.58D-15 1.96D-09 XBig12= 2.32D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 5.58D-15 1.96D-09 XBig12= 4.34D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 239 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.590 -7.895 58.369 2.253 3.701 56.192 119.895 -19.252 89.749 6.198 11.468 113.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.400S Sun Jul 2 02:32:29 2017 -24.26948 -18.82963 -18.82891 -18.78714 -18.78674 -13.99812 -10.05859 -10.05320 -10.01455 -9.98091 -1.09415 -1.03618 -1.03376 -0.95900 -0.95722 -0.83982 -0.72903 -0.65532 -0.58863 -0.55483 -0.49698 -0.49542 -0.46359 -0.44426 -0.43503 -0.42820 -0.41633 -0.40688 -0.39424 -0.37203 -0.36363 -0.35048 -0.31763 -0.30877 -0.29883 -0.29067 -0.25475 -0.25202 -0.20932 -0.07846 -0.06068 0.00082 0.02286 0.03235 0.06173 0.10761 0.11190 0.12553 0.14101 0.15226 0.16606 0.17907 0.20449 0.20646 0.24190 0.24544 0.28433 0.30705 0.32239 0.34358 0.34882 0.37893 0.39461 0.39955 0.42389 0.44386 0.47223 0.48274 0.49598 0.52901 0.56757 0.58624 0.59396 0.61352 0.64008 0.70343 0.70913 0.72128 0.74132 0.78713 0.80248 0.81893 0.82298 0.84305 0.87914 0.89864 0.92046 0.96190 0.97375 0.99564 1.02855 1.08326 1.10360 1.14780 1.20939 1.26773 1.41297 1.56654 1.62487 1.66109 1.67622 1.91678 22.31385 22.41585 22.53148 22.59079 31.46115 41.42844 41.44682 41.50229 41.51686 52.96558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O O O N C C C C H H H H H H -0.202495 -0.418496 -0.429036 -0.205832 -0.190503 -0.555335 -0.224447 -0.039467 0.172019 0.167954 0.285411 0.270716 0.299729 0.287171 0.390836 0.391775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F O O O O N C C C C -0.202495 -0.027660 -0.037260 -0.205832 -0.190503 0.031564 0.060965 0.231250 0.172019 0.167954 0.00000 -9.98459766e-02 3.58572212e-01 -1.39878302e+00 7.05895111e+01 -7.89489618e+00 5.83690440e+01 2.25318902e+00 3.70063743e+00 5.61917643e+01 -8.5198 -0.0007 0.0009 0.0013 6.3643 11.9266 37.2147 63.4537 88.0510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1973 63.4353 88.0475 126.5996 165.2804 210.8170 246.8703 263.2502 334.2092 394.8851 451.6622 481.6568 512.8926 582.8720 598.8814 613.1397 661.4809 677.3475 742.2363 776.2738 896.8988 963.8270 1021.8468 1032.9895 1045.3114 1140.5970 1180.5566 1226.0150 1238.0293 1264.2009 1311.7628 1325.5853 1359.0302 1655.4213 1675.0363 1699.6784 3043.1465 3054.4111 3475.7886 3514.5461 3532.9363 3598.0624 12.2652 5.6967 9.9077 5.4553 4.3923 1.6443 4.4191 4.5566 3.8006 5.1506 4.7168 4.9889 2.1028 2.9157 2.0822 1.4449 3.2207 1.6661 4.1264 3.9234 5.4671 4.8225 3.6772 2.4759 2.2292 1.8231 1.6597 1.4106 1.5736 1.6231 1.7504 1.7560 1.4243 1.0980 9.0386 10.1370 1.0833 1.0848 1.0460 1.0644 1.0644 1.0972 0.0100 0.0135 0.0453 0.0515 0.0707 0.0431 0.1587 0.1861 0.2501 0.4732 0.5669 0.6819 0.3259 0.5836 0.4400 0.3200 0.8303 0.4504 1.3394 1.3930 2.5911 2.6395 2.2622 1.5566 1.4351 1.3974 1.3628 1.2492 1.4210 1.5284 1.7746 1.8180 1.5499 1.7728 14.9418 17.2542 5.9106 5.9628 7.4451 7.7462 7.8279 8.3692 1.0470 1.3454 2.5049 2.1254 6.4092 34.5169 4.9529 12.0353 21.2966 1.6467 38.0898 12.3885 20.1896 56.9571 51.0057 182.3632 64.7348 293.0193 1.2083 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