Gaussian 09 GINC-KIMIK2034 CBGUSER 000024957 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 111.0507032 0 1 AuxInfo=1/0/N:6,4,5,8,7,1,3,2/CRV:5.3,7.1/rA:17FOO1CCCC3CHHHHHHHHH/rB:;;;s2s4;s4;s2s3;s1s7;s4;s4;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32672.inp" -scrdir="/scratch/" chk=000024957.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 000024957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 8 5 7 7 5 6 9 10 11 12 13 14 15 8 16 17 1.3609 1.4208 1.3678 1.2236 1.5209 1.5181 1.0966 1.0966 1.0965 1.0965 1.0947 1.0945 1.0946 1.4985 1.0928 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 9 2 2 2 4 4 11 4 4 4 13 13 14 2 2 3 1 1 1 7 7 16 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 4 11 12 11 12 12 13 14 15 14 15 15 3 8 8 7 16 17 16 17 17 115.8619 111.8458 109.6091 109.6052 109.818 109.8593 105.9305 108.8664 109.413 109.4745 110.0023 110.0104 109.06 111.0094 110.2804 111.0007 108.0657 108.3036 108.0737 125.9993 109.8927 124.1081 110.9351 107.7111 107.7809 109.8453 109.8336 110.6978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 11 12 3 8 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 1 16 17 1 16 17 -179.9984 59.7569 -59.7068 -0.0119 179.9783 -179.3877 -59.5077 60.6522 -57.3434 62.5367 -177.3034 58.5181 178.3981 -61.442 60.2903 -179.97 -60.2259 -61.6342 58.1055 177.8496 -177.7613 -58.0216 61.7226 179.0079 60.0374 -61.9426 -1.0016 -119.9721 118.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2096 LenP2D= 7568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.32D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00526 0.00774 0.01417 0.02114 0.03679 0.03808 0.04362 0.04878 0.05421 0.05566 0.05649 0.07129 0.07532 0.08173 0.10838 0.12029 0.13616 0.15632 0.16000 0.16021 0.16113 0.16504 0.18928 0.21933 0.22244 0.22849 0.23537 0.25329 0.29954 0.30874 0.32311 0.33800 0.34059 0.34074 0.34177 0.34279 0.34299 0.34347 0.34521 0.34675 0.38475 0.48457 0.51677 0.90676 RFO step: Lambda=-1.13259207D-06. 1 2 3 0.00152953 0.00000305 0.00000000 0.00000227 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.72508 2.83047 2.63603 2.35085 2.88786 2.92039 2.08962 2.08962 2.08944 2.08946 2.08973 2.08608 2.08974 2.88620 2.08731 2.08753 2.02782 1.93708 1.90645 1.90645 1.92231 1.92233 1.86781 1.87162 1.88964 1.88979 1.96043 1.96041 1.88956 1.94390 1.93131 1.94387 1.88008 1.88191 1.88008 2.18088 1.87896 2.22332 1.92161 1.89597 1.89543 1.91767 1.91741 1.91548 -3.14080 1.02330 -1.02166 0.00094 3.13617 3.14119 -1.06804 1.06707 -1.01919 1.05476 -3.09331 1.01835 3.09231 -1.05577 1.05098 -3.14140 -1.05062 -1.06251 1.02829 3.11907 -3.11869 -1.02789 1.06289 3.13507 1.04756 -1.06144 -0.01308 -2.10059 2.07360 -0.00028 -0.00005 -0.00009 0.00026 0.00005 0.00009 0.00007 0.00007 0.00004 0.00004 0.00004 0.00007 0.00004 0.00024 0.00013 0.00009 0.00007 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00006 0.00011 -0.00005 -0.00009 0.00000 0.00001 -0.00001 -0.00010 0.00012 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00016 -0.00009 0.00013 0.00007 0.00015 -0.00056 -0.00129 -0.00027 0.00035 0.00031 0.00000 0.00012 0.00012 0.00022 0.00022 0.00012 0.00009 0.00012 0.00043 0.00025 0.00023 0.00061 -0.00023 -0.00003 0.00000 0.00011 0.00009 0.00008 0.00024 0.00049 0.00041 -0.00024 -0.00020 -0.00063 0.00002 0.00007 0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00009 0.00012 0.00009 0.00057 0.00057 -0.00009 -0.00041 -0.00072 0.00001 -0.00012 0.00014 -0.00255 0.00253 0.00017 0.00078 -0.00037 0.00014 0.00075 -0.00040 0.00021 0.00082 -0.00033 0.00006 0.00008 0.00010 0.00018 0.00020 0.00022 -0.00004 -0.00001 0.00001 -0.00317 -0.00388 -0.00268 0.00207 0.00137 0.00256 -0.00041 0.00040 -0.00008 -0.00005 -0.00008 0.00020 0.00007 0.00008 -0.00005 -0.00006 0.00000 0.00010 -0.00001 0.00033 0.00010 0.00009 -0.00009 0.00043 -0.00015 -0.00017 0.00006 0.00005 -0.00024 0.00015 0.00003 0.00002 -0.00025 -0.00028 0.00034 0.00007 0.00007 0.00008 -0.00006 -0.00011 -0.00006 -0.00004 0.00030 -0.00026 -0.00002 -0.00011 -0.00005 0.00024 0.00027 -0.00034 -0.00007 0.00013 -0.00030 0.00005 0.00029 0.00002 0.00000 0.00005 0.00027 0.00025 0.00030 -0.00021 -0.00023 -0.00018 -0.00018 -0.00017 -0.00014 -0.00031 -0.00030 -0.00027 -0.00008 -0.00006 -0.00003 0.00069 0.00069 0.00078 0.00093 0.00093 0.00103 -0.00098 -0.00088 -0.00035 0.00031 0.00023 0.00020 0.00019 0.00019 0.00016 0.00016 0.00012 0.00020 0.00012 0.00075 0.00035 0.00032 0.00053 0.00020 -0.00019 -0.00017 0.00017 0.00014 -0.00017 0.00039 0.00051 0.00044 -0.00049 -0.00048 -0.00029 0.00009 0.00014 0.00011 -0.00009 -0.00017 -0.00009 -0.00007 0.00022 -0.00013 0.00007 0.00046 0.00051 0.00014 -0.00013 -0.00105 -0.00005 0.00002 -0.00016 -0.00249 0.00283 0.00019 0.00078 -0.00031 0.00041 0.00100 -0.00010 0.00000 0.00059 -0.00050 -0.00012 -0.00008 -0.00003 -0.00013 -0.00010 -0.00005 -0.00012 -0.00008 -0.00003 -0.00249 -0.00319 -0.00190 0.00300 0.00230 0.00359 2.72410 2.82959 2.63568 2.35116 2.88810 2.92059 2.08981 2.08982 2.08960 2.08963 2.08985 2.08628 2.08986 2.88696 2.08766 2.08785 2.02835 1.93728 1.90626 1.90628 1.92248 1.92247 1.86764 1.87200 1.89015 1.89022 1.95994 1.95993 1.88928 1.94399 1.93145 1.94398 1.87999 1.88174 1.87999 2.18081 1.87918 2.22320 1.92167 1.89643 1.89594 1.91782 1.91728 1.91443 -3.14086 1.02331 -1.02182 -0.00156 3.13900 3.14138 -1.06726 1.06676 -1.01879 1.05576 -3.09341 1.01835 3.09290 -1.05627 1.05086 -3.14148 -1.05065 -1.06265 1.02820 3.11903 -3.11881 -1.02796 1.06287 3.13258 1.04437 -1.06334 -0.01008 -2.09829 2.07719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000077 0.006202 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.912833e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 8 5 7 7 5 6 9 10 11 12 13 14 15 8 16 17 1.442 1.4978 1.3949 1.244 1.5282 1.5454 1.1058 1.1058 1.1057 1.1057 1.1058 1.1039 1.1058 1.5273 1.1046 1.1047 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 5 5 5 6 6 9 2 2 2 4 4 11 4 4 4 13 13 14 2 2 3 1 1 1 7 7 16 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 4 11 12 11 12 12 13 14 15 14 15 15 3 8 8 7 16 17 16 17 17 116.1855 110.9866 109.2315 109.2317 110.1401 110.1416 107.0178 107.2359 108.2683 108.2769 112.3244 112.3229 108.2641 111.3773 110.6558 111.3753 107.7207 107.8255 107.7205 124.9553 107.6565 127.3871 110.0999 108.631 108.6001 109.8746 109.8598 109.7489 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 7 5 5 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 4 11 12 3 8 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 1 16 17 1 16 -179.9546 58.6305 -58.5367 0.0536 179.6895 179.9769 -61.1944 61.1386 -58.3955 60.4332 -177.2338 58.3474 177.1761 -60.4909 60.2168 -179.9889 -60.1961 -60.8775 58.9169 178.7097 -178.6878 -58.8935 60.8993 179.6262 60.0207 -60.8158 -0.7494 -120.3548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.0507032 AuxInfo=1/0/N:6,4,5,8,7,1,3,2/CRV:5.3,7.1/rA:17FOO1CCCC3CHHHHHHHHH/rB:;;;s2s4;s4;s2s3;s1s7;s4;s4;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.541476 0.000000 2.683402 2.309819 0.000000 5.932726 2.393632 4.217597 0.000000 4.716034 1.420794 2.722048 1.520946 0.000000 7.216920 3.749741 5.152009 1.518146 2.517233 0.000000 2.356877 1.367765 1.223573 3.664046 2.363218 4.874383 0.000000 1.360871 2.347587 2.408122 4.724208 3.668825 6.094823 1.498524 0.000000 6.044186 2.625053 4.623287 1.096646 2.153006 2.153205 3.924319 4.786626 0.000000 6.059679 2.634146 4.625639 1.096589 2.152914 2.153687 3.931123 4.797479 1.750794 0.000000 4.901701 2.063125 2.693543 2.157869 1.096468 2.762231 2.641091 4.012537 2.504573 3.063008 0.000000 4.910186 2.063917 2.693778 2.158001 1.096506 2.771455 2.641683 4.013129 3.062951 2.497448 1.786001 0.000000 7.390390 4.077717 5.186344 2.166747 2.782217 1.094699 5.062411 6.355034 2.513234 3.070369 2.576254 3.142939 0.000000 8.076416 4.545680 6.163255 2.157425 3.466151 1.094472 5.772596 6.881473 2.479690 2.479760 3.763050 3.769476 1.771813 0.000000 7.402999 4.083466 5.187805 2.166585 2.781550 1.094628 5.067395 6.363207 3.069928 2.514227 3.127861 2.585716 1.774606 1.771846 0.000000 1.987693 2.615708 3.107176 4.824537 3.960889 6.240923 2.133434 1.092767 4.634918 4.972024 4.188139 4.552668 6.433211 6.943785 6.683485 0.000000 1.988522 2.630165 3.097143 4.842209 3.971263 6.259848 2.133247 1.092716 4.980964 4.664140 4.561254 4.191693 6.693864 6.965184 6.458373 1.797843 0.000000 7.6192966 0.7572617 0.7009874 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0.00015 0.00020 -0.00935 -0.01032 -0.00817 -0.00170 0.00872 -0.01766 -0.01787 -0.02143 -0.04119 0.06030 -0.03216 0.06171 -0.02314 0.00592 0.00645 -0.00333 0.03260 0.00770 0.05656 0.01758 -0.04542 -0.22938 -0.02668 0.05258 -0.26732 0.32256 -0.64801 -0.21548 -0.66777 -0.59066 -0.44459 0.46788 -0.82948 0.56020 0.23822 -0.27092 1.14961 0.01397 -0.02402 0.20091 -0.94109 -0.06056 0.01938 0.07140 -1.22400 -0.14145 -0.41053 0.39549 -0.19178 -0.32812 -0.15108 0.77923 -0.07790 -0.20670 -0.63508 -0.45666 -0.14587 0.18609 -0.04195 -0.60743 -0.83506 -0.37717 -0.10765 0.02207 -0.59398 -0.01269 -0.57691 -0.14003 -0.28667 -1.35801 0.34185 -0.54339 -2.26341 0.02472 0.21137 -1.13156 -0.10218 0.32574 0.10531 -0.11185 0.15014 -0.19290 -0.13697 -0.02744 -0.11455 0.01749 0.00815 -0.00241 0.01473 0.02882 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13093 0.86141 1.02066 0.91701 1.16430 1.35088 1.42771 0.35578 0.46150 0.49338 1.13229 0.85937 0.94690 0.86815 0.99614 1.20233 1.26492 0.11782 0.38898 0.45713 1.13252 0.85916 0.97941 0.84349 1.31068 1.07347 1.00341 0.42966 0.20169 0.36687 1.17423 0.81426 0.72637 0.59415 0.85744 0.89208 0.93918 0.04976 0.13643 0.21058 1.17433 0.81421 0.75025 0.58281 0.76129 0.87697 0.98509 -0.00841 0.09302 0.20464 1.17420 0.81439 0.72572 0.67127 0.88720 0.91292 0.92898 0.15697 0.19475 0.21279 1.17454 0.81404 0.81246 0.18895 0.85834 0.88706 0.74055 0.07113 0.06547 0.16463 1.17429 0.81412 0.76293 0.57552 0.72190 0.89275 1.00971 0.05302 0.10873 0.17435 0.51660 0.26558 0.51671 0.26543 0.51707 0.26071 0.51706 0.26046 0.51441 0.27111 0.51437 0.25607 0.51445 0.27115 0.51479 0.25957 0.51481 0.25935 -3.2431 -2.4124 0.0301 4.0421 -51.7448 -50.4238 -44.9754 -6.1467 0.1018 -0.0086 -2.6968 -1.3758 4.0726 -6.1467 0.1018 -0.0086 -11.1434 -4.9289 0.0355 8.9942 -11.2157 0.3615 12.4503 0.5999 -0.0517 -0.0719 -1756.6517 -204.9144 -65.4984 12.6781 0.5446 -0.2424 0.1696 -0.3028 -0.0428 -299.7370 -276.1426 -38.7659 -0.0812 -0.2351 -1.6417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.0507032 AuxInfo=1/0/N:6,4,5,8,7,1,3,2/CRV:5.3,7.1/rA:17FOO1CCCC3CHHHHHHHHH/rB:;;;s2s4;s4;s2s3;s1s7;s4;s4;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.630918 0.000000 2.802265 2.341333 0.000000 6.065973 2.436245 4.279090 0.000000 4.885235 1.497818 2.787577 1.528192 0.000000 7.392337 3.825543 5.246913 1.545403 2.532845 0.000000 2.434333 1.394926 1.244016 3.733176 2.456267 4.978720 0.000000 1.442050 2.360275 2.487491 4.774195 3.766025 6.185187 1.527313 0.000000 6.155699 2.651247 4.667439 1.105782 2.161330 2.188108 3.974732 4.815070 0.000000 6.154939 2.650848 4.666252 1.105781 2.161332 2.188126 3.973982 4.811371 1.777984 0.000000 5.057035 2.122326 2.735742 2.200355 1.105682 2.822096 2.711535 4.100104 2.535669 3.101077 0.000000 5.056739 2.122448 2.733973 2.200349 1.105697 2.821635 2.710999 4.096441 3.101094 2.536027 1.792034 0.000000 7.592333 4.170288 5.295072 2.203863 2.804576 1.105838 5.183693 6.472234 2.554001 3.114665 2.642186 3.190734 0.000000 8.249380 4.625201 6.264445 2.193277 3.494483 1.103908 5.880883 6.967415 2.529673 2.529547 3.833305 3.832867 1.784552 0.000000 7.591547 4.169908 5.293770 2.203842 2.804384 1.105843 5.182934 6.469339 3.114642 2.554136 3.191151 2.641450 1.787306 1.784554 0.000000 2.077808 2.622185 3.187434 4.857793 4.047570 6.314177 2.167895 1.104558 4.643756 4.971864 4.270118 4.628226 6.535384 7.010299 6.773587 0.000000 2.077501 2.628358 3.179770 4.862821 4.048921 6.316375 2.167791 1.104672 4.984795 4.645224 4.632627 4.262861 6.778412 7.014191 6.531337 1.806915 0.000000 7.1981988 0.7264343 0.6711777 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= 96 96 96 96 96 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2088 LenP2D= 7508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.03D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -445.489388773410 -445.547042016424 -0.057653243014 -445.593773002899 -0.046730986475 -445.289338987711 0.304434015188 -445.659662454464 -0.370323466752 -445.676412277833 -0.016749823369 -445.683990685108 -0.007578407275 -445.684153624751 -0.000162939643 -445.684159320560 -0.000005695809 -445.684217368497 -0.000058047937 -445.684217261741 0.000000106756 -445.684217425930 -0.000000164189 -445.684217435776 -0.000000009846 -445.684217437390 -0.000000001613 -445.684217437427 -0.000000000038 -445.684217437438 -0.000000000010 -445.684217437 16 4.443092171553e+02 -1.808176219241e+03 5.376124711633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12740886. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27595311e+00 -9.49096275e-01 1.18293622e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.052373037 0.031128802 -0.000810354 0.015602802 -0.026198955 0.000104490 -0.002301227 0.036274500 -0.000007666 0.004948524 -0.007698615 0.000019054 -0.031793072 0.012101504 -0.000059578 -0.003689408 0.001989946 0.000008513 0.009218879 -0.015129988 -0.000012236 -0.027730997 -0.028380740 0.000316530 0.001474823 -0.003403485 -0.005796245 0.001337602 -0.003385482 0.005866122 0.000348776 0.006800056 -0.003785151 0.000391507 0.006790598 0.003740195 -0.001779075 0.004868963 -0.005329780 -0.005766153 -0.002530900 0.000003470 -0.001901591 0.005007072 0.005260008 -0.005476443 -0.009195111 -0.005042965 -0.005257984 -0.009038165 0.005525591 0.052373037 0.013832130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -445.694892219405 -445.694930526949 -0.000038307543 -445.694929841754 0.000000685195 -445.694930929698 -0.000001087944 -445.694930957715 -0.000000028017 -445.694931010326 -0.000000052611 -445.694931010994 -0.000000000668 -445.694931011045 -0.000000000051 -445.694931011041 0.000000000004 -445.694931011 9 4.436538207589e+02 -1.790689524824e+03 5.293917746503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12739543. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 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 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 -24.258103 -18.818013 -18.776081 -10.042038 -9.996236 -9.964417 -9.911599 -9.899698 -1.081779 -1.019714 -0.945545 -0.736836 -0.692106 -0.629717 -0.549435 -0.522456 -0.471234 -0.464301 -0.440974 -0.436921 -0.410042 -0.390089 -0.388125 -0.351177 -0.338614 -0.336123 -0.311017 -0.306399 -0.302503 -0.296832 -0.268619 -0.240913 -0.057688 0.008912 0.050731 0.078510 0.100666 0.106539 0.112805 0.139649 0.143986 0.161341 0.164397 0.172952 0.177067 0.179496 0.206664 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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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13101 0.86137 1.02316 0.93108 1.13621 1.34673 1.42430 0.38001 0.47794 0.50387 1.13241 0.85929 0.95123 0.89322 0.97533 1.18169 1.25687 0.15378 0.40286 0.46931 1.13257 0.85912 0.98173 0.85376 1.30727 1.05594 1.00486 0.43578 0.20685 0.37153 1.17427 0.81429 0.72579 0.60922 0.84708 0.88447 0.93651 0.05058 0.13273 0.20622 1.17446 0.81418 0.75187 0.60883 0.72881 0.86385 0.97758 0.00658 0.09545 0.20561 1.17425 0.81441 0.72394 0.68630 0.87556 0.90671 0.92252 0.15797 0.19958 0.21561 1.17464 0.81407 0.81335 0.21587 0.84011 0.87633 0.72643 0.06165 0.05641 0.17232 1.17443 0.81412 0.75900 0.62272 0.68258 0.88070 0.99985 0.05253 0.11714 0.17747 0.51221 0.27055 0.51221 0.27061 0.51237 0.25992 0.51236 0.26001 0.51001 0.27570 0.51046 0.26074 0.51001 0.27572 0.50810 0.25652 0.50803 0.25646 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O C C C C C H H H H H H H H H -0.215676 -0.275975 -0.209410 -0.381172 -0.227223 -0.676852 0.248811 -0.280548 0.217246 0.217176 0.227717 0.227635 0.214297 0.228806 0.214271 0.235387 0.235509 0.00000 -1.45565204e+00 -9.55793815e-01 8.03096294e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6999 -2.4294 0.0204 4.4262 -52.6146 -50.0556 -45.1828 -6.5165 0.0579 -0.0043 -3.3303 -0.7713 4.1015 -6.5165 0.0579 -0.0043 -22.9858 -6.3658 0.0858 8.0379 -10.6917 0.0916 11.3702 0.3292 0.0314 -0.0249 -1839.5900 -213.4089 -66.1853 15.6252 -0.9589 -0.4349 0.4472 -0.9012 0.1991 -310.9580 -287.3479 -39.7257 0.0429 -0.3630 -1.3415 0 -445.694931 8.224E-9 1.582E-4 -2.4759751,-0.5734178,3.0493929,-4.8448459,0.0430733,-0.0032275 C01 [X(C5H9F1O2)] -1.455652 -0.9557938 0.008031 @ -0.000257468 -0.000106714 -0.000004306 0.000030395 0.000136236 -0.000159228 0.000023376 0.000260250 -0.000240312 -0.000049150 0.000082652 -0.000012638 0.000184999 -0.000138662 -0.000024962 0.000018884 -0.000004717 0.000005070 -0.000270981 -0.000185196 0.000649687 0.000517675 0.000216999 -0.000215289 0.000027822 -0.000047363 -0.000044474 0.000025646 -0.000044899 0.000050462 -0.000047975 0.000034371 -0.000027786 -0.000028973 0.000027220 0.000034278 -0.000016399 0.000035585 -0.000026785 -0.000067188 -0.000034014 -0.000001196 -0.000019129 0.000034561 0.000025422 -0.000000461 -0.000168414 -0.000039161 -0.000071074 -0.000097896 0.000031217 111.0507032 AuxInfo=1/0/N:6,4,5,8,7,1,3,2/CRV:5.3,7.1/rA:17FOO1CCCC3CHHHHHHHHH/rB:;;;s2s4;s4;s2s3;s1s7;s4;s4;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000024957 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9FO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 111.0507032 0 1 AuxInfo=1/0/N:6,4,5,8,7,1,3,2/CRV:5.3,7.1/rA:17FOO1CCCC3CHHHHHHHHH/rB:;;;s2s4;s4;s2s3;s1s7;s4;s4;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-625.inp" -scrdir="/scratch/" chk=000024957-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 000024957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000651 0.000159 0.013289 0.004808 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.236214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 371.9490163961 98 228 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.0507032 AuxInfo=1/0/N:6,4,5,8,7,1,3,2/CRV:5.3,7.1/rA:17FOO1CCCC3CHHHHHHHHH/rB:;;;s2s4;s4;s2s3;s1s7;s4;s4;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.630917 0.000000 2.802265 2.341333 0.000000 6.065972 2.436245 4.279090 0.000000 4.885234 1.497818 2.787576 1.528192 0.000000 7.392337 3.825543 5.246913 1.545403 2.532845 0.000000 2.434334 1.394926 1.244016 3.733175 2.456266 4.978719 0.000000 1.442050 2.360274 2.487490 4.774194 3.766024 6.185187 1.527312 0.000000 6.155699 2.651247 4.667439 1.105781 2.161331 2.188108 3.974732 4.815069 0.000000 6.154939 2.650848 4.666252 1.105782 2.161333 2.188126 3.973982 4.811371 1.777985 0.000000 5.057035 2.122325 2.735741 2.200356 1.105682 2.822097 2.711535 4.100103 2.535670 3.101078 0.000000 5.056739 2.122448 2.733973 2.200348 1.105696 2.821634 2.710999 4.096441 3.101094 2.536027 1.792034 0.000000 7.592333 4.170287 5.295072 2.203864 2.804576 1.105839 5.183693 6.472234 2.554001 3.114666 2.642186 3.190733 0.000000 8.249380 4.625201 6.264445 2.193278 3.494483 1.103909 5.880883 6.967414 2.529674 2.529547 3.833306 3.832867 1.784553 0.000000 7.591547 4.169908 5.293770 2.203843 2.804385 1.105843 5.182933 6.469338 3.114643 2.554136 3.191152 2.641450 1.787306 1.784554 0.000000 2.077808 2.622185 3.187434 4.857792 4.047570 6.314177 2.167896 1.104558 4.643756 4.971865 4.270118 4.628227 6.535384 7.010299 6.773587 0.000000 2.077501 2.628358 3.179770 4.862820 4.048920 6.316374 2.167791 1.104672 4.984794 4.645224 4.632626 4.262861 6.778411 7.014191 6.531337 1.806914 0.000000 C5H9FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.0507032 AuxInfo=1/0/N:6,4,5,8,7,1,3,2/CRV:5.3,7.1/rA:17FOO1CCCC3CHHHHHHHHH/rB:;;;s2s4;s4;s2s3;s1s7;s4;s4;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; 7.1981988 0.7264344 0.6711778 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= 2211 NPrTT= 11221 LenC2= 2088 LenP2D= 7508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.03D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -445.504650548455 -445.555479379241 -0.050828830786 -445.589120727900 -0.033641348659 -445.305886315869 0.283234412031 -445.675777361819 -0.369891045950 -445.693707390925 -0.017930029106 -445.694849004286 -0.001141613361 -445.694880731552 -0.000031727266 -445.694887319151 -0.000006587599 -445.694931316604 -0.000043997453 -445.694931215083 0.000000101521 -445.694931359633 -0.000000144550 -445.694931369390 -0.000000009757 -445.694931371563 -0.000000002173 -445.694931371620 -0.000000000057 -445.694931371632 -0.000000000012 -445.694931371631 0.000000000001 -445.694931372 17 4.436538095666e+02 -1.790689544202e+03 5.293917868678e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12739707. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12732229. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 7.23D+01 3.52D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 3.45D+01 1.57D+00. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 7.17D-02 4.28D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 1.07D-04 2.14D-03. 25 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 1.07D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 1.23D-12 1.69D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 233 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.828 0.978 58.896 0.018 0.000 45.637 104.407 10.877 112.837 0.021 0.054 71.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT279.700S 2017-04-28T11:14:46.000+02:00 -24.25810 -18.81801 -18.77608 -10.04204 -9.99624 -9.96442 -9.91160 -9.89970 -1.08178 -1.01971 -0.94554 -0.73684 -0.69211 -0.62972 -0.54944 -0.52246 -0.47123 -0.46430 -0.44097 -0.43692 -0.41004 -0.39009 -0.38812 -0.35118 -0.33861 -0.33612 -0.31102 -0.30640 -0.30250 -0.29683 -0.26862 -0.24091 -0.05769 0.00891 0.05073 0.07851 0.10067 0.10654 0.11280 0.13965 0.14399 0.16134 0.16440 0.17295 0.17707 0.17950 0.20666 0.21338 0.24261 0.24761 0.26376 0.26596 0.28403 0.29636 0.30198 0.31142 0.32466 0.33317 0.36260 0.41689 0.43631 0.44657 0.48973 0.51072 0.58596 0.64710 0.67815 0.74675 0.80744 0.81622 0.82466 0.85788 0.90336 0.93092 0.94114 0.96342 0.97025 1.01240 1.02940 1.03547 1.05636 1.07063 1.08690 1.10816 1.17925 1.25363 1.31966 1.62366 1.69776 1.83550 22.34103 22.46977 22.52686 22.57881 22.63267 41.48706 41.51146 52.93172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O C C C C C H H H H H H H H H -0.215678 -0.275972 -0.209413 -0.381170 -0.227237 -0.676849 0.248811 -0.280540 0.217246 0.217176 0.227719 0.227638 0.214297 0.228807 0.214271 0.235386 0.235508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F O O C C C C C -0.215678 -0.275972 -0.209413 0.053252 0.228121 -0.019474 0.248811 0.190353 0.00000 -1.43924378e+00 -9.80349728e-01 5.53321651e-03 7.98275335e+01 9.77726513e-01 5.88963679e+01 1.82549958e-02 -4.66485148e-04 4.56368218e+01 -12.3719 -0.0005 0.0008 0.0010 3.4503 7.0786 36.8383 53.6823 70.9028 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 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 35.9209 53.4806 70.7949 100.8410 172.0712 220.2485 232.3057 298.9652 310.0037 480.4098 540.6329 664.8457 756.8742 867.2432 878.4969 881.5079 943.4194 1006.1243 1015.3321 1050.0239 1132.5535 1139.3106 1142.6225 1177.8311 1228.7311 1279.7044 1305.5451 1350.3462 1374.2073 1396.9594 1436.4407 1471.9501 1478.5012 1480.0498 1490.2766 1676.5311 2982.3064 3001.2802 3008.1930 3020.1737 3047.3249 3069.6220 3087.6318 3087.9783 3089.4064 3.3698 3.1478 2.0565 4.8181 3.0159 1.0999 5.3905 4.9603 5.3449 4.7660 3.2294 7.3708 1.0756 8.3972 1.1520 2.5125 2.9958 1.9475 7.8045 2.8793 3.3600 2.6562 1.4648 1.0763 1.2571 1.0991 1.3263 1.3776 1.5400 1.2138 1.0741 1.0723 1.0616 1.0409 1.0866 10.9124 1.0361 1.0601 1.0573 1.0558 1.1018 1.1044 1.0991 1.1074 1.1058 0.0026 0.0053 0.0061 0.0289 0.0526 0.0314 0.1714 0.2612 0.3026 0.6481 0.5561 1.9196 0.3630 3.7211 0.5238 1.1503 1.5710 1.1615 4.7404 1.8704 2.5392 2.0314 1.1268 0.8797 1.1182 1.0605 1.3319 1.4801 1.7135 1.3956 1.3058 1.3688 1.3673 1.3435 1.4218 18.0715 5.4295 5.6264 5.6373 5.6741 6.0280 6.1313 6.1734 6.2215 6.2183 5.6857 1.9093 2.7999 2.2676 7.9699 0.0164 0.6613 9.3846 4.7711 0.1050 5.7924 14.8938 6.6357 5.2555 2.2376 13.2105 18.8620 0.5295 200.6732 5.8332 174.0832 140.4203 0.5979 0.2523 0.5796 0.0001 0.9079 12.6495 2.1289 12.7311 19.4334 2.6236 1.5301 13.7760 20.4590 199.9624 28.3468 1.0152 40.0602 18.2496 0.2830 0.8792 38.7110 1.0036 101.6531 9 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.14 -0.10 -0.12 0.19 0.10 0.12 0.19 -0.09 -0.13 -0.25 0.09 0.13 -0.25 -0.10 -0.13 0.06 0.00 0.00 0.35 0.10 0.13 0.06 0.16 0.23 -0.32 -0.16 -0.23 -0.32 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 0.19 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.17 -0.07 -0.15 0.17 0.07 0.15 0.17 -0.07 -0.15 -0.30 0.07 0.15 -0.30 -0.08 -0.17 -0.08 0.00 0.00 0.25 0.08 0.17 -0.08 -0.11 -0.22 0.34 0.10 0.23 0.34 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 -0.13 0.10 -0.21 0.32 -0.10 0.21 0.32 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