Gaussian 09 GINC-KIMIK2026 CBGUSER 000024784 EM64L-G09RevD.01 28-Apr-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 169.11150319999996 0 1 AuxInfo=1/0/N:12,10,9,8,7,5,13,6,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25FO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s2s3;s6;s1s11;s5;s7;s8;s10;s10;s10;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27826.inp" -scrdir="/scratch/" chk=000024784.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 000024784 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 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 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 1 0 2 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 13 13 11 4 10 11 5 7 6 14 8 12 9 15 9 16 20 17 18 19 13 21 22 23 24 25 1.3628 1.2336 1.3952 1.4958 1.438 1.395 1.3949 1.395 1.0873 1.3949 1.4916 1.3948 1.0844 1.3948 1.0868 1.0862 1.0938 1.0909 1.0941 1.512 1.0954 1.0946 1.0953 1.0927 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 3 3 5 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 3 3 3 17 17 18 2 2 3 6 6 6 21 21 22 1 1 1 11 11 24 3 3 3 4 4 4 5 5 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 13 13 13 10 11 11 5 7 7 6 14 14 8 12 12 9 15 15 9 16 16 8 20 20 17 18 19 18 19 19 3 13 13 21 22 23 22 23 23 11 24 25 24 25 25 120.8788 120.8743 118.2469 120.0431 119.9615 119.9954 119.9968 121.1677 118.8221 119.9997 120.0044 119.9959 120.0037 123.4983 116.3027 120.002 120.733 119.2649 120.0024 120.0506 119.9374 108.1082 111.3729 110.2588 109.4338 110.421 107.2549 123.8971 117.9606 118.1233 110.9579 110.0725 111.3535 108.8167 106.9951 108.5433 110.9398 107.8 106.8054 110.4008 110.1396 110.6741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 4 4 4 11 11 11 4 4 10 10 3 3 7 7 3 3 5 5 4 4 14 14 5 5 12 12 5 5 5 8 8 8 4 4 15 15 6 6 16 16 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 4 4 4 4 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 13 13 13 13 13 13 5 7 5 7 17 18 19 17 18 19 2 13 2 13 6 14 6 14 9 15 9 15 8 12 8 12 9 16 9 16 21 22 23 21 22 23 8 20 8 20 7 20 7 20 1 24 25 1 24 25 29.9995 -150.0021 -149.9976 30.0009 -95.1324 144.6105 25.6649 84.8647 -35.3924 -154.338 -0.0047 -178.3858 179.9982 1.6171 -179.994 1.3524 0.0076 -178.646 -179.9972 5.2732 0.0012 -174.7283 -0.0088 -179.9779 178.6763 -1.2928 0.0012 179.8711 179.9702 -0.1599 -35.7966 84.7131 -154.8624 144.2344 -95.2559 25.1686 -0.0088 -178.8746 175.0895 -3.7763 0.0076 178.8747 -179.8641 -0.997 2.987 122.4283 -115.0512 -178.5343 -59.0931 63.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4877 LenP2D= 16819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.69D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00505 0.00817 0.01132 0.01176 0.01579 0.01655 0.01984 0.02139 0.02155 0.02157 0.02160 0.02166 0.02183 0.02232 0.03659 0.06860 0.07079 0.07235 0.07270 0.07292 0.07499 0.15211 0.15714 0.15999 0.16000 0.16000 0.16000 0.16008 0.16041 0.16071 0.16112 0.16280 0.16477 0.21048 0.22224 0.22699 0.23558 0.24282 0.24881 0.25000 0.25072 0.30430 0.32051 0.33511 0.33694 0.34197 0.34204 0.34283 0.34325 0.34408 0.34471 0.34579 0.35049 0.35189 0.35210 0.35293 0.35462 0.41317 0.41795 0.42414 0.45562 0.45873 0.46460 0.47584 0.48932 0.50117 0.56230 0.88513 RFO step: Lambda=-1.01623590D-07. 1 2 0.00091666 0.00000067 0.00000072 0.00000048 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 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 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 2.71923 2.37832 2.73562 2.80024 2.65891 2.68100 2.68206 2.67707 2.07141 2.67671 2.87228 2.66360 2.06034 2.67014 2.07167 2.07042 2.09304 2.08200 2.08090 2.92506 2.08769 2.09262 2.08599 2.09033 2.09313 2.05085 2.12464 2.10300 2.08131 2.11593 2.08545 2.11808 2.09638 2.06853 2.06972 2.10163 2.11150 2.08076 2.09881 2.10356 2.09832 2.08852 2.09634 2.11401 2.07800 2.09114 1.96393 1.93476 1.90259 1.89416 1.89464 1.87108 2.17080 2.10837 2.00402 1.95049 1.93729 1.94362 1.87190 1.88458 1.87242 1.90279 1.87573 1.87356 1.95114 1.93876 1.91904 0.51195 -2.59574 -2.52615 0.64935 -1.55914 2.59925 0.54365 1.48030 -0.64449 -2.70009 -0.04222 3.10046 -3.07727 0.06542 -3.10323 0.05973 0.00506 -3.11517 3.10351 -0.04958 -0.00410 3.12599 0.00090 -3.11293 3.12146 0.00763 -0.00778 3.13677 3.10588 -0.03275 -0.61594 1.47292 -2.72532 2.55409 -1.64024 0.44471 -0.00277 -3.13565 -3.13284 0.01747 0.00885 -3.14152 -3.13572 -0.00290 0.06277 2.13404 -1.99836 -3.07987 -1.00859 1.14218 0.00004 0.00005 0.00004 -0.00007 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00005 -0.00008 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00008 0.00003 0.00010 0.00004 0.00006 0.00008 0.00006 0.00004 0.00006 0.00004 -0.00010 0.00013 -0.00008 0.00015 -0.00004 -0.00004 0.00002 0.00001 0.00006 0.00007 0.00000 0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00007 0.00000 0.00003 0.00003 0.00003 0.00004 0.00007 0.00007 0.00007 0.00000 -0.00004 -0.00001 -0.00006 -0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00021 -0.00021 -0.00022 0.00017 0.00001 0.00008 -0.00019 -0.00001 -0.00002 -0.00005 0.00001 0.00004 -0.00001 -0.00002 -0.00005 0.00003 0.00001 0.00003 0.00000 0.00007 0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00005 0.00000 -0.00019 -0.00016 0.00023 0.00015 -0.00017 0.00001 -0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00006 0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00007 -0.00004 0.00011 -0.00007 -0.00001 -0.00003 -0.00012 -0.00005 0.00001 0.00021 -0.00008 0.00030 -0.00022 -0.00002 0.00004 -0.00005 -0.00002 0.00005 0.00001 0.00017 0.00002 0.00002 -0.00021 0.00016 -0.00015 0.00027 0.00072 0.00158 0.00203 0.00023 0.00031 0.00015 -0.00110 -0.00101 -0.00117 -0.00014 -0.00026 0.00124 0.00112 0.00031 0.00008 -0.00013 -0.00037 -0.00019 -0.00023 0.00026 0.00022 0.00000 -0.00026 0.00023 -0.00003 0.00001 -0.00002 0.00027 0.00023 0.00170 0.00169 0.00169 0.00144 0.00143 0.00143 -0.00026 -0.00002 -0.00022 0.00002 0.00012 -0.00011 0.00015 -0.00008 -0.00131 -0.00131 -0.00154 -0.00120 -0.00120 -0.00143 0.00017 0.00001 0.00008 -0.00018 -0.00001 -0.00001 -0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00004 0.00003 0.00002 0.00003 0.00000 0.00007 0.00005 0.00000 -0.00003 0.00003 0.00002 0.00004 0.00006 0.00001 -0.00019 -0.00016 0.00022 0.00015 -0.00017 0.00001 0.00000 -0.00005 0.00005 -0.00004 -0.00002 0.00006 0.00004 0.00000 -0.00004 0.00004 0.00003 -0.00007 -0.00004 0.00012 -0.00007 -0.00001 -0.00003 -0.00011 -0.00006 0.00001 0.00022 -0.00008 0.00034 -0.00026 -0.00002 0.00005 -0.00005 -0.00002 0.00004 0.00001 0.00015 0.00002 0.00003 -0.00021 0.00017 -0.00016 0.00035 0.00074 0.00168 0.00208 0.00028 0.00039 0.00021 -0.00106 -0.00095 -0.00113 -0.00024 -0.00013 0.00115 0.00127 0.00028 0.00003 -0.00012 -0.00036 -0.00013 -0.00016 0.00026 0.00024 -0.00004 -0.00026 0.00020 -0.00002 0.00005 0.00004 0.00027 0.00026 0.00173 0.00172 0.00173 0.00151 0.00150 0.00151 -0.00025 -0.00006 -0.00023 -0.00004 0.00009 -0.00010 0.00010 -0.00008 -0.00130 -0.00131 -0.00154 -0.00142 -0.00142 -0.00165 2.71940 2.37833 2.73571 2.80007 2.65890 2.68099 2.68202 2.67710 2.07145 2.67670 2.87226 2.66356 2.06038 2.67016 2.07170 2.07042 2.09312 2.08205 2.08089 2.92503 2.08772 2.09264 2.08603 2.09039 2.09314 2.05066 2.12449 2.10323 2.08146 2.11577 2.08545 2.11808 2.09633 2.06859 2.06968 2.10161 2.11155 2.08080 2.09881 2.10352 2.09836 2.08855 2.09627 2.11396 2.07812 2.09107 1.96392 1.93473 1.90249 1.89409 1.89465 1.87130 2.17072 2.10871 2.00376 1.95047 1.93733 1.94357 1.87188 1.88462 1.87243 1.90294 1.87575 1.87359 1.95092 1.93893 1.91888 0.51229 -2.59500 -2.52447 0.65143 -1.55886 2.59964 0.54386 1.47925 -0.64544 -2.70122 -0.04246 3.10033 -3.07611 0.06668 -3.10296 0.05977 0.00494 -3.11553 3.10337 -0.04974 -0.00384 3.12623 0.00086 -3.11319 3.12165 0.00760 -0.00773 3.13681 3.10616 -0.03249 -0.61421 1.47464 -2.72359 2.55559 -1.63874 0.44621 -0.00302 -3.13572 -3.13307 0.01743 0.00894 3.14157 -3.13562 -0.00299 0.06146 2.13274 -1.99990 -3.08129 -1.01001 1.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000020 0.004643 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.231801e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 13 13 11 4 10 11 5 7 6 14 8 12 9 15 9 16 20 17 18 19 13 21 22 23 24 25 1.439 1.2586 1.4476 1.4818 1.407 1.4187 1.4193 1.4166 1.0961 1.4165 1.5199 1.4095 1.0903 1.413 1.0963 1.0956 1.1076 1.1017 1.1012 1.5479 1.1048 1.1074 1.1039 1.1062 1.1076 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 3 3 5 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 3 3 3 17 17 18 2 2 3 6 6 6 21 21 22 1 1 1 11 11 24 3 3 3 4 4 4 5 5 5 6 6 6 7 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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 10 10 11 11 4 4 4 11 11 11 4 4 10 10 3 3 7 7 3 3 5 5 4 4 14 14 5 5 12 12 5 5 5 8 8 8 4 4 15 15 6 6 16 16 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 4 4 4 4 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 13 13 13 13 13 5 7 5 7 17 18 19 17 18 19 2 13 2 13 6 14 6 14 9 15 9 15 8 12 8 12 9 16 9 16 21 22 23 21 22 23 8 20 8 20 7 20 7 20 1 24 25 1 24 29.3324 -148.725 -144.7376 37.205 -89.3321 148.926 31.1489 84.8151 -36.9268 -154.7039 -2.4189 177.6434 -176.3143 3.748 -177.802 3.4224 0.2898 -178.4859 177.8178 -2.8409 -0.2351 179.1062 0.0516 -178.3576 178.8463 0.437 -0.4459 179.7236 177.954 -1.8765 -35.2909 84.3918 -156.1494 146.3384 -93.9789 25.4799 -0.1589 -179.6598 -179.4984 1.0008 0.5068 180.004 -179.6635 -0.1663 3.5963 122.2717 -114.4979 -176.4636 -57.7882 -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 0 169.11150319999996 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13094 0.86138 1.02221 0.91589 1.24138 1.29421 1.40429 0.39848 0.42266 0.48056 1.13249 0.85918 0.97543 0.85230 1.32342 1.05328 1.01581 0.42297 0.21245 0.35679 1.15917 0.83105 0.81471 0.74037 0.96567 0.96018 1.15747 0.09387 0.10736 0.42141 1.17431 0.81403 0.76707 0.25675 0.84115 0.94368 0.82921 -0.11928 -0.15349 0.16243 1.17427 0.81396 0.74440 0.55576 0.92371 0.92996 0.80919 0.10732 0.25113 0.25685 1.17436 0.81398 0.75964 0.34938 0.91476 0.91967 0.76860 -0.19553 -0.19092 0.18603 1.17431 0.81405 0.75309 0.52117 0.95020 0.91470 0.78271 0.09394 0.09437 0.23117 1.17434 0.81404 0.75118 0.53691 0.93707 0.91407 0.78837 0.21180 0.08021 0.23530 1.17438 0.81407 0.75593 0.51987 0.92254 0.93814 0.76315 -0.03130 0.15397 0.23155 1.17423 0.81435 0.73415 0.72051 0.97045 0.77747 0.95024 0.21784 0.09292 0.21288 1.17449 0.81413 0.79113 0.24140 0.88423 0.85954 0.75830 0.10272 0.06226 0.16371 1.17415 0.81429 0.72548 0.71797 0.90501 0.91969 0.93115 0.18495 0.21356 0.23203 1.17428 0.81412 0.75632 0.58548 0.80739 0.84602 0.96975 0.09440 0.09212 0.15278 0.52116 0.23271 0.51375 0.20968 0.52077 0.24007 0.51567 0.23907 0.51796 0.24502 0.51223 0.22897 0.52068 0.24648 0.51426 0.26620 0.51211 0.24881 0.51403 0.25935 0.51880 0.26114 0.51776 0.27037 -2.0140 -4.9642 -1.6910 5.6177 -79.5499 -70.6129 -77.4168 -11.5942 -5.7311 -2.5133 -3.6900 5.2470 -1.5570 -11.5942 -5.7311 -2.5133 -55.5056 11.0088 4.5446 -2.5327 -24.8250 -10.5284 14.5208 0.9831 -6.8126 -0.9815 -3112.3368 -688.1142 -155.4090 -112.3000 -42.1796 -22.3686 -7.8780 12.2573 5.3824 -601.3767 -518.3517 -146.5471 -12.8451 7.3821 2.9279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.11150319999996 AuxInfo=1/0/N:12,10,9,8,7,5,13,6,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25FO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s2s3;s6;s1s11;s5;s7;s8;s10;s10;s10;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677020 0.000000 3.707922 2.358700 0.000000 4.924005 2.885891 1.447630 0.000000 6.062417 4.180368 2.472949 1.418722 0.000000 7.313192 5.162470 3.782938 2.472120 1.416646 0.000000 5.329795 2.865732 2.498156 1.419287 2.451414 2.854644 0.000000 7.578019 5.136961 4.279618 2.832837 2.435873 1.416456 2.458072 0.000000 6.701222 4.146705 3.775815 2.440121 2.805683 2.453131 1.409515 1.412977 0.000000 4.238020 3.686613 1.481825 2.504553 2.899096 4.284434 3.761879 5.106622 4.890850 0.000000 2.432777 1.258550 1.407035 2.493595 3.699042 4.913146 3.023086 5.186473 4.404571 2.508296 0.000000 8.560119 6.554907 5.020203 3.861688 2.548975 1.519944 4.374203 2.555965 3.851928 5.217495 6.217639 0.000000 1.438954 2.444364 2.490830 3.858564 4.901495 6.229068 4.529181 6.650138 5.922369 2.813041 1.547877 7.419508 0.000000 6.156616 4.677275 2.695278 2.185125 1.096145 2.165917 3.447016 3.423826 3.901618 2.589348 3.971235 2.731689 4.905072 0.000000 4.810237 2.335973 2.735827 2.182279 3.442451 3.944873 1.090287 3.445693 2.176366 4.110898 2.778747 5.464301 4.225714 4.353037 0.000000 8.634686 6.137173 5.375796 3.929091 3.431885 2.178347 3.447915 1.096281 2.180040 6.169442 6.261039 2.763940 7.738031 4.330598 4.347011 0.000000 4.510618 4.167612 2.163340 3.048561 3.101274 4.480166 4.418904 5.491789 5.458616 1.107591 3.026132 5.188553 3.160048 2.461634 4.864226 6.524904 0.000000 3.856472 3.931357 2.138224 3.382004 3.959558 5.324297 4.465646 6.054661 5.693460 1.101746 2.689244 6.282756 2.441008 3.679959 4.593802 7.122542 1.793350 0.000000 5.252382 4.447788 2.114573 2.596131 2.661615 3.892602 3.812409 4.774757 4.736234 1.101163 3.370730 4.710031 3.829485 2.339257 4.320684 5.773361 1.793189 1.773166 0.000000 7.236073 4.621802 4.658772 3.429977 3.901294 3.444021 2.165029 2.176288 1.095617 5.851704 5.089545 4.730180 6.607295 4.997231 2.495597 2.507684 6.476500 6.573349 5.716996 0.000000 8.656273 6.907396 5.073798 4.133006 2.739237 2.185275 4.897930 3.416064 4.598783 4.950115 6.375217 1.104758 7.412941 2.534494 5.970752 3.732594 4.841717 5.974476 4.323851 5.545576 0.000000 8.746788 6.769504 5.421980 4.326283 3.041732 2.177789 4.865082 3.117429 4.364744 5.669863 6.503412 1.107366 7.687387 3.097334 5.930609 3.255761 5.463156 6.766174 5.329685 5.212125 1.781119 0.000000 9.464875 7.333814 5.885240 4.630457 3.436882 2.179684 4.896311 2.702972 4.101030 6.132563 7.075704 1.103861 8.337225 3.752549 5.967972 2.485968 6.199955 7.166087 5.533417 4.801320 1.786565 1.780738 0.000000 2.061533 3.191352 2.790306 4.167779 4.949870 6.331773 5.086561 6.956896 6.422293 2.706694 2.211506 7.357044 1.106154 4.721228 4.976796 8.045207 2.661028 2.394210 3.793637 7.214905 7.249959 7.532739 8.349442 0.000000 2.061043 3.142505 2.835169 4.220434 5.270770 6.598474 4.858097 7.007208 6.256285 2.861520 2.203690 7.794017 1.107638 5.267888 4.510189 8.093121 3.433482 2.128878 3.713956 6.916327 7.701444 8.193833 8.660495 1.812907 0.000000 1.8438102 0.3959900 0.3414249 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4861 LenP2D= 16703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.35D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -617.014701158492 -616.900976794728 0.113724363764 -617.176399838760 -0.275423044031 -617.184261159067 -0.007861320308 -617.248791178330 -0.064530019263 -617.289787431217 -0.040996252887 -617.290076527276 -0.000289096059 -617.290289056896 -0.000212529620 -617.290303487671 -0.000014430775 -617.290305188688 -0.000001701017 -617.290403714815 -0.000098526128 -617.290403886885 -0.000000172070 -617.290403851411 0.000000035474 -617.290403936929 -0.000000085518 -617.290403944403 -0.000000007475 -617.290403944650 -0.000000000246 -617.290403944708 -0.000000000059 -617.290403944693 0.000000000015 -617.290403945 18 6.151211858047e+02 -2.993130325905e+03 9.858154090758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.92373935e-01 -1.95306080e+00 -6.65299840e-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 9 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.036861206 0.036642720 0.016208564 -0.004103675 0.034695130 0.013193078 0.051963461 -0.008389368 -0.008464348 -0.001006662 0.001206752 0.002526070 -0.002630405 -0.006572921 0.002672436 -0.008727845 -0.004751702 -0.001516426 -0.002344127 0.023568606 -0.012882253 -0.007459590 0.010291724 0.000381719 -0.001076106 0.003118305 0.000157891 -0.005634745 0.013594762 0.010019630 -0.020351871 -0.021729547 -0.010943932 -0.006539903 -0.005350251 -0.001314382 -0.022308048 -0.036697033 -0.011957678 0.001616512 -0.005556080 0.000902218 0.006599509 -0.002402712 0.002714439 -0.006932226 0.000326255 0.000585286 -0.000101531 -0.010842458 0.002946214 0.006330786 0.000460770 -0.003121758 -0.004508786 -0.000472232 -0.000854772 0.000313168 0.006003900 -0.001607932 -0.000150305 -0.007006670 0.000515588 -0.003667902 -0.003048986 0.007262617 -0.005411985 0.002422893 0.000167641 -0.000181557 -0.011519363 0.002788371 -0.000547374 -0.007992493 -0.010378278 0.051963461 0.012909702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.306066906582 -617.306081137820 -0.000014231238 -617.306081112674 0.000000025146 -617.306081233713 -0.000000121039 -617.306081246489 -0.000000012776 -617.306081249724 -0.000000003235 -617.306081249936 -0.000000000212 -617.306081249971 -0.000000000035 -617.306081249967 0.000000000004 -617.306081250 9 6.142844456784e+02 -2.969027238533e+03 9.742649599567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -24.252433 -18.745705 -14.057770 -10.013995 -9.991858 -9.955624 -9.954970 -9.921704 -9.910170 -9.907378 -9.903730 -9.903286 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0.939194 0.947498 0.958838 0.973582 1.014694 1.034412 1.042962 1.051772 1.069669 1.073049 1.089155 1.119121 1.136607 1.156256 1.167534 1.251762 1.262976 1.283491 1.330142 1.466521 1.510288 1.655503 1.881299 22.297452 22.401756 22.516627 22.541775 22.555599 22.560883 22.623858 22.654839 22.696294 22.782469 31.515585 41.540544 52.962605 37.169043 29.117191 22.046317 15.957647 15.958226 15.957068 15.957303 15.956325 15.953659 15.955595 15.955037 15.954501 15.956067 3.632961 2.487602 2.075396 1.516127 1.553505 1.617756 1.676892 1.644759 1.526334 1.706639 1.420539 1.638351 1.361256 1.397619 1.163935 1.602724 1.553681 1.942383 1.310081 1.268592 0.948482 1.328577 1.315805 2.244930 1.341410 1.409013 1.349123 1.422825 1.398890 2.955063 2.723645 1.534406 1.323645 2.208462 1.646833 1.756241 1.419499 1.879782 2.390197 1.330595 1.361576 1.259771 1.515241 1.121552 1.350909 1.273928 1.432112 1.323881 1.455719 1.167494 1.360206 1.245248 1.214671 1.452239 1.371969 1.209444 1.422779 1.521548 1.432920 1.445088 1.402822 1.763943 1.511892 1.606969 1.343700 1.602740 1.489770 1.720410 1.743490 1.478621 2.118873 1.986277 1.793344 1.656494 1.915430 1.643541 2.085526 1.790272 1.795848 2.275800 2.118992 1.917709 1.690740 1.682194 2.289073 2.098161 2.218016 2.643819 2.284845 2.496639 3.167009 2.268660 2.030948 2.322847 2.168387 2.430088 2.445662 2.889474 2.493573 2.694187 2.976530 2.973151 2.914381 2.956490 2.720000 3.005519 2.856339 2.926233 3.084936 2.932182 2.744507 3.199502 2.955278 2.631691 3.098111 2.705686 2.744586 2.677251 2.815225 2.587762 2.748602 2.598282 2.695552 2.743105 2.919637 4.086689 5.133530 6.216894 57.408865 57.409532 57.387365 57.391515 57.407876 57.407887 57.395562 57.388715 57.397277 57.382952 80.070972 105.846260 135.441797 6.142844456784D+02 PT998.500S 2017-04-28T12:09:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F O N C C C C C C C C C C H H H H H H H H H H H H -0.171986 -0.204124 -0.251259 0.484124 -0.566538 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.25243 -18.74571 -14.05777 -10.01399 -9.99186 -9.95562 -9.95497 -9.92170 -9.91017 -9.90738 -9.90373 -9.90329 -9.89790 -1.07692 -0.96082 -0.87846 -0.78026 -0.71054 -0.69363 -0.67203 -0.65566 -0.62145 -0.57036 -0.54420 -0.49734 -0.47538 -0.46223 -0.45759 -0.44156 -0.42493 -0.42099 -0.40854 -0.39851 -0.37812 -0.37235 -0.36783 -0.35863 -0.35133 -0.34093 -0.32047 -0.31675 -0.30513 -0.29754 -0.29186 -0.25584 -0.22465 -0.21171 -0.19997 -0.05548 -0.03827 -0.01749 0.02265 0.05565 0.06436 0.08248 0.09194 0.09613 0.10759 0.12018 0.13386 0.14048 0.14346 0.14857 0.15594 0.16184 0.16622 0.17522 0.19075 0.19540 0.20833 0.22867 0.24127 0.24393 0.25382 0.25734 0.27276 0.28144 0.28478 0.29594 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13101 0.86135 1.02431 0.92796 1.22297 1.30409 1.38076 0.41783 0.45090 0.48463 1.13254 0.85915 0.97741 0.86257 1.31545 1.03441 1.02141 0.43175 0.22629 0.35979 1.15919 0.83105 0.81655 0.73675 0.95953 0.96235 1.15439 0.10890 0.09658 0.41205 1.17440 0.81408 0.76377 0.31841 0.81195 0.93060 0.82186 -0.12558 -0.14473 0.16913 1.17433 0.81399 0.74483 0.57687 0.91140 0.92187 0.79994 0.08468 0.23749 0.26012 1.17443 0.81402 0.75777 0.39159 0.90154 0.90426 0.76454 -0.18019 -0.17885 0.18242 1.17437 0.81407 0.75397 0.54598 0.94392 0.90478 0.77166 0.09859 0.10445 0.23015 1.17439 0.81408 0.75124 0.55593 0.93116 0.90095 0.78171 0.19750 0.07390 0.23668 1.17442 0.81411 0.75590 0.52797 0.91189 0.93026 0.76273 -0.04003 0.14359 0.23491 1.17424 0.81438 0.73191 0.72834 0.96916 0.78125 0.94175 0.22614 0.08931 0.21748 1.17453 0.81419 0.79009 0.25431 0.87276 0.85646 0.75594 0.10082 0.05925 0.16256 1.17420 0.81432 0.72336 0.73309 0.89743 0.90986 0.92353 0.19124 0.21260 0.23212 1.17443 0.81410 0.75215 0.64102 0.77210 0.84807 0.93926 0.09472 0.11116 0.15298 0.51752 0.24341 0.51061 0.20743 0.51597 0.25014 0.51039 0.24978 0.51394 0.24930 0.50977 0.22748 0.51569 0.25696 0.51014 0.26895 0.50687 0.25414 0.51019 0.26376 0.51236 0.25826 0.51038 0.26989 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 F O N C C C C C C C C C C H H H H H H H H H H H H -0.205795 -0.220777 -0.237343 0.466102 -0.525521 0.468464 -0.341933 -0.417553 -0.215751 -0.673946 0.159090 -0.811737 -0.299992 0.239077 0.281958 0.233891 0.239834 0.236758 0.262753 0.227353 0.220908 0.238992 0.226041 0.229387 0.219739 0.00000 -1.14484162e+00 -1.98470436e+00 -7.60716924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9099 -5.0446 -1.9335 6.1363 -81.4163 -70.1866 -78.3056 -11.7644 -7.4660 -3.0212 -4.7801 6.4495 -1.6694 -11.7644 -7.4660 -3.0212 -78.9417 9.1287 4.6206 -3.1856 -26.2233 -15.8708 11.8663 -0.0672 -6.9087 -0.1873 -3237.6539 -693.1277 -176.3825 -92.0509 -91.4581 -10.8991 -5.4714 -5.9463 12.8340 -608.8929 -542.4773 -151.8525 -14.6208 1.6235 6.9805 0 -617.3060812 4.628E-9 2.902E-5 -3.5539031,4.7950687,-1.2411656,-8.7465417,-5.5507651,-2.246215 C01 [X(C10H12F1N1O1)] -1.1448416 -1.9847044 -0.7607169 @ 0.000030969 0.000016841 0.000009323 -0.000009642 0.000044611 0.000022899 0.000102972 -0.000049283 -0.000113979 0.000024170 -0.000003281 0.000047892 -0.000057532 0.000026225 -0.000011779 0.000005437 -0.000002357 0.000004925 -0.000056793 -0.000005894 -0.000044159 0.000017135 0.000023187 -0.000002842 0.000019666 -0.000024883 0.000011483 -0.000051931 0.000041410 0.000019320 -0.000034455 -0.000011586 0.000060065 0.000007768 -0.000013589 -0.000005815 0.000000238 0.000012438 -0.000039984 0.000005240 -0.000018951 0.000007392 0.000003108 0.000000357 0.000003905 -0.000006382 0.000008815 -0.000005164 -0.000000545 -0.000011396 0.000022271 0.000032132 0.000006921 -0.000008081 -0.000007079 0.000012559 0.000018556 -0.000003708 0.000004520 -0.000010029 0.000014631 -0.000008690 0.000012514 -0.000011902 0.000008428 0.000009844 -0.000006328 0.000012784 -0.000015900 -0.000020547 -0.000029891 0.000006671 0.000003379 -0.000039296 0.000000674 169.11150319999996 AuxInfo=1/0/N:12,10,9,8,7,5,13,6,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25FO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s2s3;s6;s1s11;s5;s7;s8;s10;s10;s10;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000024784 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.11150319999996 0 1 AuxInfo=1/0/N:12,10,9,8,7,5,13,6,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25FO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s2s3;s6;s1s11;s5;s7;s8;s10;s10;s10;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28348.inp" -scrdir="/scratch/" chk=000024784-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 000024784 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 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 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 1 0 2 0 0 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 (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| 0.000105 0.000031 0.148404 0.034569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.794047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.1717256716 154 360 154 48 48 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 25 25 25 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 0 169.11150319999996 AuxInfo=1/0/N:12,10,9,8,7,5,13,6,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25FO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s2s3;s6;s1s11;s5;s7;s8;s10;s10;s10;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677020 0.000000 3.707922 2.358701 0.000000 4.924005 2.885891 1.447630 0.000000 6.062417 4.180369 2.472949 1.418723 0.000000 7.313192 5.162471 3.782939 2.472121 1.416646 0.000000 5.329795 2.865731 2.498156 1.419287 2.451414 2.854644 0.000000 7.578019 5.136961 4.279618 2.832838 2.435873 1.416456 2.458073 0.000000 6.701222 4.146706 3.775815 2.440121 2.805683 2.453131 1.409516 1.412977 0.000000 4.238020 3.686614 1.481825 2.504552 2.899096 4.284434 3.761879 5.106622 4.890850 0.000000 2.432778 1.258551 1.407035 2.493594 3.699042 4.913145 3.023085 5.186473 4.404570 2.508296 0.000000 8.560120 6.554908 5.020204 3.861689 2.548976 1.519944 4.374203 2.555965 3.851928 5.217495 6.217639 0.000000 1.438954 2.444364 2.490829 3.858564 4.901495 6.229068 4.529181 6.650138 5.922369 2.813042 1.547877 7.419508 0.000000 6.156617 4.677276 2.695279 2.185126 1.096145 2.165917 3.447016 3.423826 3.901618 2.589348 3.971235 2.731689 4.905073 0.000000 4.810237 2.335973 2.735827 2.182279 3.442451 3.944874 1.090287 3.445693 2.176366 4.110898 2.778747 5.464302 4.225713 4.353038 0.000000 8.634687 6.137174 5.375797 3.929091 3.431885 2.178347 3.447915 1.096281 2.180039 6.169442 6.261039 2.763940 7.738031 4.330598 4.347012 0.000000 4.510618 4.167613 2.163340 3.048561 3.101274 4.480166 4.418904 5.491789 5.458616 1.107591 3.026132 5.188554 3.160049 2.461635 4.864226 6.524905 0.000000 3.856472 3.931357 2.138223 3.382003 3.959558 5.324297 4.465646 6.054660 5.693459 1.101746 2.689244 6.282756 2.441008 3.679959 4.593802 7.122541 1.793350 0.000000 5.252382 4.447788 2.114573 2.596131 2.661615 3.892602 3.812409 4.774757 4.736234 1.101163 3.370729 4.710031 3.829486 2.339257 4.320684 5.773361 1.793189 1.773165 0.000000 7.236074 4.621802 4.658773 3.429977 3.901294 3.444021 2.165029 2.176287 1.095617 5.851703 5.089545 4.730180 6.607295 4.997231 2.495597 2.507683 6.476500 6.573348 5.716996 0.000000 8.656273 6.907396 5.073799 4.133007 2.739237 2.185275 4.897930 3.416064 4.598784 4.950115 6.375217 1.104758 7.412942 2.534494 5.970753 3.732594 4.841718 5.974476 4.323851 5.545576 0.000000 8.746788 6.769504 5.421981 4.326284 3.041732 2.177789 4.865082 3.117430 4.364744 5.669863 6.503412 1.107366 7.687387 3.097334 5.930610 3.255761 5.463156 6.766174 5.329685 5.212125 1.781119 0.000000 9.464875 7.333815 5.885240 4.630457 3.436882 2.179683 4.896311 2.702971 4.101030 6.132562 7.075704 1.103860 8.337225 3.752548 5.967972 2.485968 6.199955 7.166087 5.533417 4.801319 1.786565 1.780738 0.000000 2.061533 3.191352 2.790306 4.167780 4.949871 6.331773 5.086561 6.956897 6.422294 2.706694 2.211507 7.357044 1.106154 4.721229 4.976796 8.045207 2.661028 2.394210 3.793638 7.214905 7.249959 7.532740 8.349442 0.000000 2.061043 3.142505 2.835168 4.220434 5.270770 6.598474 4.858097 7.007208 6.256285 2.861521 2.203690 7.794017 1.107638 5.267888 4.510188 8.093121 3.433482 2.128878 3.713956 6.916327 7.701445 8.193833 8.660494 1.812907 0.000000 C10H12FNO 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 0 169.11150319999996 AuxInfo=1/0/N:12,10,9,8,7,5,13,6,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25FO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s2s3;s6;s1s11;s5;s7;s8;s10;s10;s10;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8438101 0.3959899 0.3414249 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= 5253 NPrTT= 26874 LenC2= 4861 LenP2D= 16703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.35D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -617.042405557626 -616.876556613764 0.165848943862 -617.208886742657 -0.332330128893 -617.234600327501 -0.025713584844 -617.298742076390 -0.064141748889 -617.305491330570 -0.006749254180 -617.305929410171 -0.000438079601 -617.305993199981 -0.000063789810 -617.305999928105 -0.000006728124 -617.306074602660 -0.000074674555 -617.306074610294 -0.000000007634 -617.306074765204 -0.000000154911 -617.306074790559 -0.000000025355 -617.306074819044 -0.000000028485 -617.306074820166 -0.000000001121 -617.306074820225 -0.000000000059 -617.306074820236 -0.000000000012 -617.306074820 17 6.142845002617e+02 -2.969027275803e+03 9.742649750496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.95D+02 1.12D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 8.73D+01 1.87D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.14D-01 4.71D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 8.23D-05 1.30D-03. 49 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.04D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.39D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 5.74D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.083 0.676 122.812 -4.039 3.833 67.634 277.430 -10.044 253.063 -5.122 5.212 110.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT978.500S 2017-04-28T12:14:17.000+02:00 -24.25243 -18.74571 -14.05777 -10.01400 -9.99186 -9.95562 -9.95497 -9.92170 -9.91017 -9.90737 -9.90373 -9.90328 -9.89790 -1.07692 -0.96082 -0.87846 -0.78026 -0.71054 -0.69363 -0.67203 -0.65566 -0.62145 -0.57035 -0.54420 -0.49734 -0.47538 -0.46223 -0.45759 -0.44156 -0.42493 -0.42099 -0.40854 -0.39851 -0.37812 -0.37236 -0.36782 -0.35863 -0.35133 -0.34093 -0.32047 -0.31675 -0.30513 -0.29754 -0.29186 -0.25584 -0.22465 -0.21171 -0.19997 -0.05548 -0.03827 -0.01749 0.02265 0.05565 0.06436 0.08249 0.09194 0.09613 0.10759 0.12018 0.13386 0.14048 0.14345 0.14858 0.15594 0.16184 0.16622 0.17522 0.19075 0.19540 0.20833 0.22868 0.24127 0.24393 0.25382 0.25735 0.27277 0.28145 0.28479 0.29595 0.30338 0.30995 0.32218 0.32639 0.34560 0.35279 0.36730 0.37024 0.37519 0.38763 0.39317 0.40360 0.41066 0.41984 0.43247 0.43554 0.46151 0.46650 0.48180 0.50849 0.52278 0.53680 0.54874 0.61957 0.62520 0.64136 0.64596 0.68187 0.68958 0.71644 0.73749 0.75799 0.76963 0.81424 0.86430 0.88331 0.89259 0.91998 0.92478 0.93920 0.94750 0.95884 0.97358 1.01469 1.03441 1.04296 1.05177 1.06967 1.07305 1.08916 1.11912 1.13661 1.15626 1.16754 1.25176 1.26298 1.28350 1.33015 1.46652 1.51029 1.65550 1.88130 22.29745 22.40176 22.51663 22.54178 22.55560 22.56088 22.62386 22.65484 22.69630 22.78247 31.51559 41.54054 52.96260 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 F O N C C C C C C C C C C H H H H H H H H H H H H -0.205795 -0.220779 -0.237361 0.466139 -0.525516 0.468462 -0.341930 -0.417555 -0.215738 -0.673966 0.159093 -0.811726 -0.299989 0.239063 0.281948 0.233889 0.239837 0.236764 0.262756 0.227347 0.220902 0.238987 0.226040 0.229389 0.219740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O N C C C C C C C C C C -0.205795 -0.220779 -0.237361 0.466139 -0.286452 0.468462 -0.059982 -0.183666 0.011610 0.065390 0.159093 -0.125797 0.149140 0.00000 1.13521244e+00 -1.97619636e+00 7.96413043e-01 1.66083142e+02 6.75658555e-01 1.22811703e+02 -4.03933719e+00 3.83264684e+00 6.76336953e+01 -29.0237 -11.0133 -7.2450 -0.0006 -0.0004 0.0009 5.8603 33.5106 50.9510 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 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 -28.4439 33.4633 50.9043 102.9950 133.3085 164.9663 180.5903 205.2807 238.5353 284.5119 301.8920 334.1634 376.7835 418.8519 440.3741 512.4483 527.8990 563.3225 591.0125 623.6301 696.8605 707.8655 788.2607 811.1061 874.2442 904.1642 915.2840 979.4732 988.0618 996.9590 1000.0272 1011.8223 1046.8341 1084.7808 1098.8616 1105.4392 1116.5431 1188.0652 1198.9518 1207.6439 1249.8910 1308.8621 1316.7251 1357.7642 1380.6073 1397.5604 1431.4970 1442.1109 1444.6971 1472.2626 1473.9026 1483.5690 1487.0744 1495.0763 1593.4571 1614.6865 1624.5663 2974.9918 2975.8856 2985.6638 3054.5736 3056.6861 3073.6340 3085.2592 3111.0582 3126.6567 3133.8453 3151.5318 3205.8796 1.0176 4.0991 9.4034 4.0061 2.7464 2.5598 1.4980 3.0749 3.3395 5.5504 4.1817 8.3650 2.6000 3.5752 2.8874 4.6233 3.9106 4.2607 4.3756 5.2160 2.0566 5.7801 1.6821 3.7592 1.3468 1.4985 2.7045 1.3504 5.8954 1.8246 1.8635 3.5754 1.5540 2.9283 1.6502 1.5409 1.5772 1.0990 2.1345 1.0742 4.0751 2.3246 1.3437 1.7928 7.9141 1.2255 2.2366 1.0929 1.1920 1.0539 1.3465 1.0575 1.8551 1.1110 6.0151 6.4857 9.3546 1.0424 1.0385 1.0554 1.1074 1.0958 1.0922 1.0995 1.1003 1.0877 1.0907 1.0958 1.0949 0.0005 0.0027 0.0144 0.0250 0.0288 0.0410 0.0288 0.0763 0.1120 0.2647 0.2245 0.5503 0.2175 0.3695 0.3299 0.7153 0.6421 0.7966 0.9005 1.1952 0.5884 1.7064 0.6158 1.4571 0.6065 0.7218 1.3349 0.7633 3.3910 1.0685 1.0980 2.1567 1.0034 2.0302 1.1740 1.1094 1.1585 0.9140 1.8078 0.9230 3.7508 2.3463 1.3726 1.9473 8.8878 1.4103 2.7004 1.3391 1.4658 1.3460 1.7234 1.3713 2.4170 1.4631 8.9986 9.9628 14.5462 5.4359 5.4185 5.5432 6.0878 6.0323 6.0795 6.1662 6.2747 6.2652 6.3111 6.4123 6.6299 0.6203 4.2163 1.2662 5.6029 7.3736 0.5701 1.4139 3.2489 2.4590 1.0267 1.5447 2.7316 0.9223 0.2592 5.3379 0.7534 1.9911 2.2959 2.7548 8.6594 25.4711 2.2887 43.6103 8.5361 10.3124 4.8286 3.5361 0.2280 0.3054 3.8447 14.4636 147.4793 16.6964 5.6730 39.9961 28.5944 2.2605 2.2732 8.6203 0.2996 31.7079 145.8464 9.4325 53.0145 1.0746 11.3227 12.7695 10.6699 3.7048 12.8084 12.2686 30.2507 90.3219 18.1846 34.2616 97.1740 169.2416 36.8489 40.1244 29.3379 23.6287 22.5769 21.7919 18.5523 19.4950 8.5614 16.7630 21.9390 0.5484 9 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.28 0.14 0.49 -0.37 -0.45 0.00 0.08 0.30 -0.48 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.04 0.16 -0.07 0.05 0.13 0.01 -0.01 -0.10 0.00 0.00 -0.08 0.03 -0.02 0.04 0.03 -0.01 0.08 -0.01 0.02 -0.17 0.01 0.01 -0.01 -0.01 0.02 -0.14 0.04 -0.05 -0.24 -0.02 0.00 0.01 0.06 -0.04 0.23 -0.01 -0.02 -0.01 0.07 -0.04 0.11 -0.03 0.04 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