Gaussian 09 GINC-KIMIK2066 CBGUSER 000144772 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.11450639999998 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19FFCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s3;s3s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s6;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31081.inp" -scrdir="/scratch/" chk=000144772.chk nprocshared=4 mem=3GB #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 000144772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 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 1 0 0 0 0 0 0 0 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 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 1 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 3 3 4 5 5 6 7 8 14 9 15 9 10 11 12 16 13 17 13 18 19 1.376 1.3755 1.4578 1.4579 1.4083 1.3904 1.3903 1.4057 1.0883 1.4057 1.0883 1.4128 1.4046 1.4045 1.395 1.088 1.395 1.0881 1.3917 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 3 5 3 4 4 4 8 5 5 9 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 4 5 4 5 6 6 7 7 8 14 14 9 15 15 9 10 10 8 11 11 12 16 16 13 17 17 13 18 18 12 19 19 107.8698 121.2683 121.3141 120.7667 120.768 132.7863 119.4536 132.7865 119.4525 121.3285 118.402 120.2547 121.3344 118.3968 120.2539 118.9981 121.6599 119.3111 118.9934 121.6618 119.3138 120.651 120.5152 118.8339 120.6546 120.52 118.8254 120.0359 119.9493 120.014 120.0292 119.9538 120.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 2 1 2 6 3 3 5 5 3 3 4 4 4 4 14 14 5 5 15 15 6 6 10 10 6 6 9 9 7 7 8 8 8 8 16 16 9 9 17 17 10 10 18 18 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 6 7 7 7 8 14 8 14 9 15 9 15 9 10 9 10 8 11 8 11 7 11 7 11 12 16 12 16 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 19 4.8752 146.0737 -4.8015 -146.0804 0.0005 71.0779 -110.3191 -5.4412 173.1618 -71.0726 110.3313 5.4407 -173.1554 5.417 -176.6176 -173.1603 4.805 -5.4162 176.621 173.1541 -4.8086 -0.0006 178.0107 -178.0145 -0.0032 -178.488 1.5102 -0.5289 179.4693 178.4919 -1.5115 0.5355 -179.4679 0.5324 -179.7798 -179.4658 0.2219 -0.5396 179.7833 179.4637 -0.2133 0.0037 179.6805 -179.6838 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3853 LenP2D= 13990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.21D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.01699 0.01989 0.02001 0.02024 0.02090 0.02091 0.02125 0.02148 0.02165 0.02181 0.02187 0.02370 0.02397 0.07225 0.11751 0.15774 0.16000 0.16000 0.16000 0.16025 0.16050 0.16233 0.19977 0.20511 0.22000 0.22766 0.24011 0.24556 0.24956 0.30321 0.34714 0.35007 0.35038 0.35049 0.35104 0.35267 0.35299 0.37928 0.41408 0.42192 0.42607 0.43764 0.44556 0.45801 0.46107 0.46370 0.46940 0.49187 0.50692 0.55570 RFO step: Lambda=-4.65432337D-08. 1 2 3 0.00140499 0.00000308 0.00000000 0.00002662 0.00002566 0.00002566 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.69366 2.69274 2.80675 2.80676 2.67214 2.61430 2.61431 2.72953 2.06875 2.72953 2.06875 2.77863 2.71440 2.71440 2.63559 2.07163 2.63559 2.07163 2.70579 2.06961 2.06961 1.84143 2.13116 2.13119 2.13299 2.13301 3.03688 2.17158 3.03690 2.17156 1.99172 2.18419 2.10727 1.99173 2.18418 2.10727 2.11989 2.09659 2.06671 2.11989 2.09659 2.06671 2.11760 2.06827 2.09732 2.11760 2.06827 2.09732 2.09888 2.09675 2.08756 2.09888 2.09675 2.08756 -1.19417 1.25285 1.19431 -1.25279 -0.00001 3.11048 -0.03158 0.00095 -3.14111 -3.11057 0.03149 -0.00094 3.14112 -0.00091 3.14116 3.14113 0.00002 0.00091 -3.14116 -3.14113 -0.00001 0.00000 -3.14112 3.14112 0.00000 3.14119 -0.00041 0.00006 -3.14154 -3.14118 0.00042 -0.00006 3.14154 -0.00006 3.14157 3.14154 -0.00001 0.00006 -3.14157 -3.14154 0.00001 0.00000 -3.14155 3.14155 0.00000 -0.00002 0.00007 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00005 0.00005 -0.00003 -0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00015 0.00014 0.00014 -0.00017 -0.00008 -0.00008 0.00012 -0.00001 0.00012 -0.00001 0.00014 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00037 0.00041 -0.00036 -0.00033 0.00004 0.00013 0.00004 0.00013 -0.00013 0.00012 0.00001 -0.00013 0.00012 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.02412 -0.02410 0.02417 0.02405 0.00000 0.02537 0.02587 -0.00076 -0.00026 -0.02538 -0.02587 0.00075 0.00026 0.00073 0.00020 0.00026 -0.00027 -0.00073 -0.00020 -0.00026 0.00027 0.00000 -0.00052 0.00052 0.00000 0.00037 0.00043 -0.00014 -0.00008 -0.00037 -0.00043 0.00014 0.00008 0.00014 0.00010 0.00008 0.00004 -0.00014 -0.00010 -0.00008 -0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00010 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00021 0.00013 -0.00012 -0.00020 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00041 -0.00027 0.00026 0.00041 0.00000 0.00042 0.00044 -0.00008 -0.00007 -0.00042 -0.00043 0.00008 0.00007 0.00008 0.00017 0.00006 0.00016 -0.00008 -0.00017 -0.00007 -0.00016 0.00000 0.00009 -0.00009 0.00000 0.00002 -0.00007 0.00011 0.00002 -0.00002 0.00007 -0.00011 -0.00002 -0.00011 -0.00011 -0.00002 -0.00002 0.00011 0.00011 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00025 0.00010 0.00010 -0.00014 -0.00007 -0.00007 0.00007 0.00001 0.00007 0.00001 0.00010 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00000 0.00000 -0.00002 0.00061 0.00056 -0.00051 -0.00056 -0.00008 0.00009 -0.00010 0.00010 -0.00009 0.00008 0.00001 -0.00010 0.00009 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.02455 -0.02442 0.02446 0.02450 0.00000 0.02576 0.02627 -0.00082 -0.00031 -0.02576 -0.02627 0.00082 0.00031 0.00080 0.00036 0.00031 -0.00012 -0.00080 -0.00036 -0.00031 0.00012 0.00000 -0.00042 0.00043 0.00000 0.00039 0.00036 -0.00003 -0.00006 -0.00039 -0.00036 0.00003 0.00006 0.00003 -0.00001 0.00006 0.00002 -0.00003 0.00001 -0.00006 -0.00002 0.00000 -0.00004 0.00004 0.00000 2.69351 2.69299 2.80686 2.80686 2.67200 2.61423 2.61424 2.72960 2.06876 2.72960 2.06876 2.77873 2.71441 2.71441 2.63558 2.07164 2.63558 2.07164 2.70585 2.06961 2.06961 1.84142 2.13177 2.13175 2.13247 2.13244 3.03679 2.17167 3.03680 2.17166 1.99163 2.18427 2.10728 1.99163 2.18427 2.10728 2.11989 2.09660 2.06670 2.11989 2.09660 2.06670 2.11760 2.06823 2.09736 2.11760 2.06823 2.09736 2.09889 2.09677 2.08752 2.09889 2.09677 2.08752 -1.21872 1.22844 1.21877 -1.22829 -0.00001 3.13625 -0.00531 0.00013 -3.14142 -3.13633 0.00522 -0.00011 3.14144 -0.00012 3.14152 3.14144 -0.00011 0.00012 -3.14153 -3.14143 0.00011 0.00000 -3.14155 3.14154 0.00000 3.14158 -0.00005 0.00003 3.14159 -3.14157 0.00006 -0.00003 -3.14158 -0.00003 3.14156 -3.14158 0.00001 0.00003 -3.14157 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.005736 0.001406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.698895e-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 1 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 3 3 4 5 5 6 7 8 14 9 15 9 10 11 12 16 13 17 13 18 19 1.4254 1.4249 1.4853 1.4853 1.414 1.3834 1.3834 1.4444 1.0947 1.4444 1.0947 1.4704 1.4364 1.4364 1.3947 1.0963 1.3947 1.0963 1.4318 1.0952 1.0952 -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 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 1 1 1 2 2 3 5 3 4 4 4 8 5 5 9 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 4 5 4 5 6 6 7 7 8 14 14 9 15 15 9 10 10 8 11 11 12 16 16 13 17 17 13 18 18 12 19 19 105.5063 122.1066 122.108 122.2112 122.2123 174.0002 124.4224 174.0016 124.4214 114.1173 125.1448 120.7379 114.1177 125.1446 120.7378 121.4605 120.1258 118.4136 121.4607 120.1258 118.4135 121.3294 118.503 120.1675 121.3295 118.503 120.1675 120.2569 120.1347 119.6084 120.257 120.1347 119.6084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1 2 1 2 6 3 3 5 5 3 3 4 4 4 4 14 14 5 5 15 15 6 6 10 10 6 6 9 9 7 7 8 8 8 8 16 16 9 9 17 17 10 10 18 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 6 7 7 7 8 14 8 14 9 15 9 15 9 10 9 10 8 11 8 11 7 11 7 11 12 16 12 16 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 -68.4209 71.7833 68.4289 -71.7798 -0.0008 178.2175 -1.8094 0.0545 -179.9724 -178.2225 1.8043 -0.0536 179.9732 -0.0523 179.9753 179.9733 0.0009 0.0523 -179.9753 -179.9732 -0.0008 -0.0002 -179.9731 179.9727 -0.0002 179.9768 -0.0235 0.0035 180.0032 -179.9765 0.0239 -0.0032 -180.0028 -0.0035 179.9989 -180.0031 -0.0007 0.0034 -179.999 180.003 0.0006 0.0 -179.9977 179.9976 -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 0 170.11450639999998 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19FFCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s3;s3s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s6;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.224103 0.000000 1.375964 1.375451 0.000000 2.469983 2.463441 1.457817 0.000000 2.470582 2.463501 1.457867 1.408300 0.000000 3.121706 3.753064 2.609963 1.390356 2.417025 0.000000 3.122621 3.753132 2.610002 2.417003 1.390347 2.775600 0.000000 3.608161 4.698313 3.381525 2.437532 2.816213 1.405723 2.428381 0.000000 3.608594 4.698360 3.381569 2.816267 2.437532 2.428501 1.405652 1.412800 0.000000 4.728206 6.001026 4.691537 3.726693 4.220728 2.453945 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13099 0.86131 1.02820 0.90747 1.40940 1.40861 1.10761 0.49639 0.49611 0.31302 1.13098 0.86131 1.02559 0.91092 1.10687 1.42019 1.40242 0.31642 0.49608 0.49545 1.17440 0.81420 0.78028 0.28229 0.75695 0.99459 0.72770 0.05276 0.12091 0.06418 1.17427 0.81388 0.75069 0.49124 0.92785 0.91152 0.78140 0.06400 -0.07951 0.14741 1.17427 0.81388 0.75068 0.49131 0.92781 0.91150 0.78142 0.06398 -0.07947 0.14742 1.17436 0.81395 0.75718 0.53939 0.92369 0.95743 0.73329 0.12683 0.19056 0.22580 1.17436 0.81395 0.75719 0.53934 0.92373 0.95750 0.73326 0.12681 0.19058 0.22581 1.17430 0.81375 0.76313 0.39748 0.93149 0.93270 0.78119 -0.04592 -0.29856 0.18579 1.17430 0.81375 0.76314 0.39734 0.93153 0.93272 0.78121 -0.04598 -0.29856 0.18580 1.17435 0.81399 0.75495 0.53875 0.91191 0.95274 0.76477 0.06416 0.19911 0.22628 1.17435 0.81399 0.75494 0.53880 0.91192 0.95270 0.76478 0.06411 0.19911 0.22627 1.17438 0.81409 0.75760 0.52022 0.94029 0.93060 0.75325 0.12006 -0.00120 0.22865 1.17438 0.81409 0.75760 0.52027 0.94028 0.93058 0.75324 0.12009 -0.00119 0.22866 0.51706 0.23399 0.51708 0.23395 0.51783 0.22970 0.51779 0.22980 0.51890 0.23617 0.51889 0.23618 -5.6311 0.0004 -0.3178 5.6400 -76.6222 -63.0011 -78.4510 0.0008 -2.4391 0.0057 -3.9307 9.6903 -5.7596 0.0008 -2.4391 0.0057 -70.5190 -0.0016 0.0157 -4.3914 -0.0009 9.1854 6.6354 0.0019 -0.5662 0.0022 -2128.0893 -440.0687 -225.2787 -0.0024 -28.1482 -0.0013 0.0096 13.1755 -0.0156 -406.1011 -421.3895 -128.0987 0.0209 1.5903 0.0037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.11450639999998 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19FFCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s3;s3s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s6;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.268987 0.000000 1.425422 1.424938 0.000000 2.547225 2.548088 1.485270 0.000000 2.547247 2.548106 1.485275 1.414033 0.000000 3.800730 3.804565 2.864775 1.383431 2.474880 0.000000 3.800768 3.804591 2.864782 2.474868 1.383431 2.978091 0.000000 4.736308 4.741606 3.752191 2.373428 2.777118 1.444403 2.542687 0.000000 4.736322 4.741614 3.752192 2.777105 2.373433 2.542684 1.444404 1.470388 0.000000 6.079894 6.086022 5.142387 3.705605 4.212326 2.496431 3.831721 1.436398 2.497050 0.000000 6.079917 6.086035 5.142389 4.212314 3.705608 3.831719 2.496430 2.497049 1.436398 2.837358 0.000000 7.133899 7.140721 6.189071 4.841334 5.046114 3.780048 4.307311 2.468141 2.863056 1.394695 2.451087 0.000000 7.133908 7.140726 6.189072 5.046104 4.841340 4.307310 3.780048 2.863055 2.468141 2.451087 1.394695 1.431844 0.000000 4.358224 4.361830 3.568319 2.203620 3.487524 1.094735 4.072763 2.213849 3.535418 2.741488 4.709297 4.132509 4.947374 0.000000 4.358287 4.361872 3.568332 3.487515 2.203618 4.072762 1.094735 3.535419 2.213847 4.709296 2.741483 4.947372 4.132505 5.167387 0.000000 6.426273 6.432097 5.547370 4.062768 4.859893 2.699670 4.718861 2.183553 3.487660 1.096260 3.933617 2.164173 3.447556 2.484295 5.671245 0.000000 6.426313 6.432118 5.547374 4.859880 4.062768 4.718859 2.699668 3.487659 2.183553 3.933617 1.096260 3.447556 2.164173 5.671245 2.484290 5.029875 0.000000 8.136789 8.143894 7.210127 5.819558 6.117375 4.658106 5.402314 3.459827 3.958159 2.162934 3.436790 1.095189 2.190697 4.824510 6.022199 2.495421 4.344242 0.000000 8.136804 8.143902 7.210129 6.117365 5.819562 5.402313 4.658105 3.958158 3.459827 3.436789 2.162934 2.190697 1.095189 6.022202 4.824505 4.344243 2.495421 2.514042 0.000000 2.3280544 0.4439362 0.4018353 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= 139 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3803 LenP2D= 13696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -621.403510743638 -621.460715514641 -0.057204771002 -621.553651795422 -0.092936280781 -621.557654655471 -0.004002860049 -621.559367021451 -0.001712365980 -621.560293146247 -0.000926124796 -621.560307315191 -0.000014168944 -621.560309452151 -0.000002136960 -621.560310749661 -0.000001297510 -621.560310819179 -0.000000069518 -621.560310747953 0.000000071226 -621.560310898913 -0.000000150960 -621.560310914905 -0.000000015993 -621.560310915238 -0.000000000332 -621.560310915284 -0.000000000046 -621.560310915278 0.000000000005 -621.560310915 16 6.196129668591e+02 -2.907062122302e+03 9.401237587499e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21543077e+00 1.58063232e-04 -1.25031709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.005649251 0.000036006 0.027221434 0.037050047 0.000018293 0.003599065 0.029056345 -0.000067166 -0.036001618 -0.012278779 -0.013985397 0.012369495 -0.012270218 0.013976247 0.012450568 -0.002611476 -0.036670556 -0.009077441 -0.002579269 0.036699664 -0.009060201 0.013103134 -0.021168423 -0.013623220 0.013134267 0.021096885 -0.013627061 -0.026966517 -0.012582655 0.006605194 -0.027084614 0.012680413 0.006645388 0.005356066 -0.033092922 -0.000090033 0.005391234 0.033098033 -0.000099977 -0.004378804 -0.007866134 0.006142179 -0.004381787 0.007902760 0.006148430 0.002410202 -0.005196227 -0.000553821 0.002421987 0.005128634 -0.000554587 -0.004869995 -0.003662816 0.000751362 -0.004852570 0.003655362 0.000754843 0.037050047 0.015823890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.621741061506 -621.621775428852 -0.000034367346 -621.621775200312 0.000000228540 -621.621775644878 -0.000000444566 -621.621775653708 -0.000000008831 -621.621775654416 -0.000000000708 -621.621775654540 -0.000000000123 -621.621775654587 -0.000000000047 -621.621775654592 -0.000000000005 -621.621775655 9 6.186466538296e+02 -2.852197822155e+03 9.133821019629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 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 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 -24.275816 -24.275672 -10.094928 -9.949349 -9.949186 -9.948203 -9.948191 -9.943754 -9.943442 -9.930343 -9.930101 -9.929369 -9.929361 -1.128554 -1.076877 -0.861533 -0.805230 -0.739552 -0.731207 -0.675306 -0.646010 -0.567294 -0.563449 -0.548898 -0.494409 -0.481727 -0.477914 -0.474800 -0.433607 -0.426284 -0.406122 -0.403897 -0.396871 -0.375684 -0.366152 -0.341827 -0.340377 -0.334236 -0.326383 -0.313277 -0.285564 -0.282900 -0.281812 -0.251382 -0.222759 -0.107528 -0.066563 -0.042912 0.026444 0.039081 0.059513 0.073194 0.091152 0.098084 0.099893 0.113886 0.115726 0.119936 0.130463 0.135741 0.165820 0.194986 0.201316 0.205570 0.215960 0.232895 0.238518 0.260265 0.275115 0.283058 0.290781 0.299939 0.317735 0.330767 0.333860 0.337477 0.339300 0.343534 0.345100 0.352794 0.355551 0.376367 0.390402 0.391503 0.410256 0.420583 0.423832 0.438761 0.453975 0.472432 0.485286 0.492294 0.511215 0.517613 0.541600 0.585318 0.596210 0.602009 0.610974 0.662763 0.683801 0.700894 0.743876 0.760640 0.800759 0.802903 0.881039 0.890439 0.905273 0.911881 0.938130 0.939898 0.965198 0.987001 1.002280 1.014532 1.038737 1.042159 1.100096 1.118329 1.145276 1.155402 1.210902 1.273218 1.338091 1.346437 1.437720 1.857695 1.903661 22.198350 22.392475 22.488442 22.533918 22.544733 22.550953 22.653302 22.653310 22.708685 22.734926 22.752858 52.953663 52.966627 37.167821 37.167832 15.964389 15.955842 15.953699 15.954344 15.955978 15.951415 15.952060 15.955627 15.955147 15.953539 15.955743 3.456787 3.899422 1.701939 1.535880 1.588205 1.608895 1.668923 1.681746 1.569855 1.365909 2.578884 1.539303 2.596913 1.108025 1.628141 1.254392 1.778422 1.389152 1.561555 1.254989 1.085516 2.727826 1.655802 3.228622 2.450846 1.434799 2.067778 1.113566 1.797488 2.549761 1.373959 1.226591 1.565216 1.487345 1.439491 1.671036 3.684855 2.004760 1.408688 1.257977 1.484412 1.702423 1.190212 2.955774 1.261274 1.184540 1.452900 1.543881 1.257734 1.165566 1.115034 1.046537 1.579703 1.274598 1.184229 1.317402 1.430917 1.308853 1.295815 1.791801 1.642010 1.487604 1.979811 2.220500 1.369564 1.991927 1.570655 1.785085 1.934956 1.553414 1.955367 1.559424 2.271602 2.004825 2.296669 1.640928 1.600299 1.596716 1.829675 2.456226 1.504556 2.570866 2.608389 2.784306 2.612430 2.731572 3.430760 2.430178 2.153475 2.182736 2.190498 2.408480 3.077808 3.380543 3.273874 2.998191 2.810195 2.895934 2.929838 2.885601 3.026111 3.033293 2.908421 3.415667 2.962084 3.268938 2.826509 2.878254 2.977565 2.754530 2.701824 2.846400 2.893106 2.851586 6.427914 6.232802 57.416468 57.409848 57.394626 57.400723 57.399823 57.396873 57.401549 57.405181 57.397677 57.391596 57.376072 135.436728 135.442887 6.186466538296D+02 PT1473.300S 2017-07-22T00:36:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F C C C C C C C C C C C H H H H H H -0.159093 -0.166228 0.231724 0.017242 0.017208 -0.442492 -0.442522 0.364652 0.364756 -0.401015 -0.400965 -0.237942 -0.238001 0.248951 0.248973 0.252469 0.252419 0.244932 0.244932 0.00000 -9.94820 -9.94819 -9.94375 -9.94344 -9.93034 -9.93010 -9.92937 -9.92936 -1.12855 -1.07688 -0.86153 -0.80523 -0.73955 -0.73121 -0.67531 -0.64601 -0.56729 -0.56345 -0.54890 -0.49441 -0.48173 -0.47791 -0.47480 -0.43361 -0.42628 -0.40612 -0.40390 -0.39687 -0.37568 -0.36615 -0.34183 -0.34038 -0.33424 -0.32638 -0.31328 -0.28556 -0.28290 -0.28181 -0.25138 -0.22276 -0.10753 -0.06656 -0.04291 0.02644 0.03908 0.05951 0.07319 0.09115 0.09808 0.09989 0.11389 0.11573 0.11994 0.13046 0.13574 0.16582 0.19499 0.20132 0.20557 0.21596 0.23289 0.23852 0.26027 0.27511 0.28306 0.29078 0.29994 0.31773 0.33077 0.33386 0.33748 0.33930 0.34353 0.34510 0.35279 0.35555 0.37637 0.39040 0.39150 0.41026 0.42058 0.42383 0.43876 0.45398 0.47243 0.48529 0.49229 0.51121 0.51761 0.54160 0.58532 0.59621 0.60201 0.61097 0.66276 0.68380 0.70089 0.74388 0.76064 0.80076 0.80290 0.88104 0.89044 0.90527 0.91188 0.93813 0.93990 0.96520 0.98700 1.00228 1.01453 1.03874 1.04216 1.10010 1.11833 1.14528 1.15540 1.21090 1.27322 1.33809 1.34644 1.43772 1.85770 1.90366 22.19835 22.39247 22.48844 22.53392 22.54473 22.55095 22.65330 22.65331 22.70868 22.73493 22.75286 52.95366 52.96663 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 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 -24.27582 -24.27567 -10.09493 -9.94935 -9.94919 -9.94820 -9.94819 -9.94375 -9.94344 -9.93034 -9.93010 -9.92937 -9.92936 -1.12855 -1.07688 -0.86153 -0.80523 -0.73955 -0.73121 -0.67531 -0.64601 -0.56729 -0.56345 -0.54890 -0.49441 -0.48173 -0.47791 -0.47480 -0.43361 -0.42628 -0.40612 -0.40390 -0.39687 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5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13103 0.86128 1.02823 0.92006 1.28643 1.41379 1.20540 0.42898 0.50550 0.39777 1.13103 0.86128 1.02822 0.92006 1.28503 1.41387 1.20683 0.42812 0.50540 0.39840 1.17462 0.81398 0.76831 0.44526 0.75642 0.96429 0.68176 0.07810 0.11495 0.03889 1.17424 0.81406 0.74813 0.41506 0.91387 0.92361 0.79332 -0.02082 -0.09055 0.21655 1.17424 0.81406 0.74813 0.41507 0.91386 0.92361 0.79332 -0.02083 -0.09053 0.21655 1.17439 0.81400 0.75239 0.57384 0.89675 0.95073 0.75440 0.16513 0.18310 0.22355 1.17439 0.81400 0.75239 0.57384 0.89674 0.95073 0.75440 0.16514 0.18309 0.22355 1.17440 0.81387 0.75763 0.45320 0.92213 0.90311 0.76245 -0.07011 -0.30449 0.21335 1.17440 0.81387 0.75763 0.45320 0.92213 0.90311 0.76245 -0.07011 -0.30449 0.21334 1.17438 0.81402 0.75336 0.55686 0.91440 0.94261 0.75645 0.06496 0.18562 0.24583 1.17438 0.81402 0.75336 0.55686 0.91440 0.94261 0.75645 0.06495 0.18562 0.24583 1.17442 0.81413 0.75639 0.53389 0.94209 0.91533 0.74524 0.10969 0.00077 0.23957 1.17442 0.81413 0.75639 0.53389 0.94209 0.91533 0.74524 0.10970 0.00076 0.23957 0.51220 0.23187 0.51220 0.23187 0.51520 0.23907 0.51520 0.23907 0.51506 0.24866 0.51506 0.24866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F C C C C C C C C C C C H H H H H H -0.178476 -0.178248 0.163427 0.112531 0.112518 -0.488277 -0.488272 0.374474 0.374472 -0.408470 -0.408469 -0.231531 -0.231531 0.255924 0.255923 0.245725 0.245725 0.236278 0.236278 0.00000 -2.09835474e+00 -2.97638130e-05 1.47814656e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3335 -0.0001 0.0038 5.3335 -79.5915 -61.6455 -79.3622 -0.0002 -0.0016 0.0055 -6.0585 11.8876 -5.8292 -0.0002 -0.0016 0.0055 -93.5462 -0.0012 0.8868 -5.7722 -0.0015 0.4557 3.9746 -0.0002 0.2542 -0.0029 -2542.1864 -458.8777 -158.6878 -0.0218 1.6342 -0.0204 -0.0233 1.8328 -0.0685 -469.3019 -503.9229 -127.4843 0.0109 0.5022 -0.0080 0 -621.6217757 5.909E-9 2.907E-5 -4.5043127,8.8381508,-4.3338381,-0.0001732,-0.0012113,0.0040594 C01 [X(C11H6F2)] -2.0983547 -0.0000298 0.0014781 @ 0.000020132 0.000002216 -0.000035657 0.000023900 0.000002193 -0.000072661 0.000008606 -0.000005214 0.000097060 -0.000060958 0.000044068 0.000046482 -0.000061631 -0.000046136 0.000045362 0.000045374 -0.000000367 -0.000058000 0.000045570 0.000002971 -0.000057393 -0.000000859 -0.000018303 0.000003736 -0.000000629 0.000017988 0.000003752 -0.000019373 -0.000002316 -0.000008298 -0.000019486 0.000002537 -0.000008274 0.000008166 -0.000029340 0.000001132 0.000008129 0.000029298 0.000001173 -0.000000575 -0.000007175 0.000021180 -0.000000839 0.000007466 0.000021234 0.000004236 -0.000002419 -0.000000475 0.000004215 0.000002511 -0.000000417 -0.000002002 0.000001983 0.000000017 -0.000001974 -0.000001961 0.000000048 170.11450639999998 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19FFCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s3;s3s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s6;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000144772 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C11H6F2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.11450639999998 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19FFCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s3;s3s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s6;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31849.inp" -scrdir="/scratch/" chk=000144772-Freq.chk nprocshared=4 mem=3GB #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 000144772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 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 1 0 0 0 0 0 0 0 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 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| 0.000097 0.000029 0.007367 0.002342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.772831e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.5472441906 142 336 142 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.11450639999998 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19FFCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s3;s3s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s6;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.268988 0.000000 1.425422 1.424938 0.000000 2.547226 2.548088 1.485270 0.000000 2.547247 2.548106 1.485275 1.414034 0.000000 3.800730 3.804565 2.864774 1.383430 2.474880 0.000000 3.800768 3.804591 2.864781 2.474868 1.383430 2.978091 0.000000 4.736308 4.741606 3.752190 2.373428 2.777118 1.444404 2.542687 0.000000 4.736323 4.741615 3.752192 2.777106 2.373434 2.542685 1.444404 1.470388 0.000000 6.079894 6.086023 5.142387 3.705605 4.212326 2.496431 3.831721 1.436398 2.497050 0.000000 6.079917 6.086035 5.142389 4.212314 3.705609 3.831719 2.496431 2.497049 1.436398 2.837358 0.000000 7.133899 7.140722 6.189071 4.841335 5.046115 3.780048 4.307312 2.468141 2.863056 1.394695 2.451087 0.000000 7.133909 7.140726 6.189072 5.046105 4.841340 4.307310 3.780048 2.863054 2.468141 2.451087 1.394695 1.431844 0.000000 4.358224 4.361830 3.568319 2.203619 3.487524 1.094735 4.072762 2.213849 3.535419 2.741488 4.709297 4.132509 4.947374 0.000000 4.358287 4.361872 3.568332 3.487515 2.203617 4.072762 1.094735 3.535419 2.213847 4.709296 2.741484 4.947373 4.132505 5.167386 0.000000 6.426274 6.432098 5.547370 4.062769 4.859894 2.699671 4.718862 2.183553 3.487661 1.096260 3.933617 2.164173 3.447556 2.484296 5.671246 0.000000 6.426314 6.432118 5.547374 4.859880 4.062768 4.718859 2.699668 3.487659 2.183553 3.933618 1.096260 3.447557 2.164173 5.671245 2.484290 5.029876 0.000000 8.136789 8.143894 7.210127 5.819558 6.117375 4.658106 5.402314 3.459826 3.958159 2.162934 3.436789 1.095189 2.190697 4.824510 6.022199 2.495421 4.344243 0.000000 8.136805 8.143902 7.210129 6.117366 5.819563 5.402314 4.658105 3.958158 3.459827 3.436790 2.162934 2.190698 1.095190 6.022202 4.824505 4.344243 2.495421 2.514042 0.000000 C11H6F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.11450639999998 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19FFCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s3;s3s4;s4;s5;s6;s7s8;s8;s9;s10;s11s12;s6;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 2.3280541 0.4439361 0.4018353 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= 4095 NPrTT= 21612 LenC2= 3803 LenP2D= 13696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -621.462754790016 -621.491041355497 -0.028286565481 -621.608472535426 -0.117431179929 -621.614520695889 -0.006048160464 -621.621167250167 -0.006646554278 -621.621813700993 -0.000646450826 -621.621830391613 -0.000016690620 -621.621834833295 -0.000004441682 -621.621775479143 0.000059354152 -621.621775670404 -0.000000191261 -621.621775650428 0.000000019976 -621.621775686934 -0.000000036506 -621.621775687714 -0.000000000780 -621.621775687778 -0.000000000064 -621.621775687785 -0.000000000007 -621.621775688 15 6.186466515626e+02 -2.852197726533e+03 9.133820550916e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.28D-15 1.67D-09 XBig12= 5.22D+02 1.62D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.28D-15 1.67D-09 XBig12= 7.57D+01 1.79D+00. 57 vectors produced by pass 2 Test12= 7.28D-15 1.67D-09 XBig12= 6.54D-01 1.73D-01. 57 vectors produced by pass 3 Test12= 7.28D-15 1.67D-09 XBig12= 5.01D-04 3.09D-03. 49 vectors produced by pass 4 Test12= 7.28D-15 1.67D-09 XBig12= 1.89D-07 6.17D-05. 11 vectors produced by pass 5 Test12= 7.28D-15 1.67D-09 XBig12= 3.46D-11 8.56D-07. 3 vectors produced by pass 6 Test12= 7.28D-15 1.67D-09 XBig12= 6.43D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.393 0.000 115.398 -0.066 0.000 51.733 393.538 0.000 274.896 -0.221 0.000 82.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.400S 2017-07-22T00:38:37.000+02:00 -24.27582 -24.27567 -10.09493 -9.94935 -9.94919 -9.94820 -9.94819 -9.94375 -9.94344 -9.93034 -9.93010 -9.92937 -9.92936 -1.12855 -1.07688 -0.86153 -0.80523 -0.73955 -0.73121 -0.67531 -0.64601 -0.56729 -0.56345 -0.54890 -0.49441 -0.48173 -0.47791 -0.47480 -0.43361 -0.42628 -0.40612 -0.40390 -0.39687 -0.37568 -0.36615 -0.34183 -0.34038 -0.33424 -0.32638 -0.31328 -0.28556 -0.28290 -0.28181 -0.25138 -0.22276 -0.10753 -0.06656 -0.04291 0.02644 0.03908 0.05951 0.07319 0.09115 0.09808 0.09989 0.11389 0.11573 0.11994 0.13046 0.13574 0.16582 0.19499 0.20132 0.20557 0.21596 0.23289 0.23852 0.26026 0.27511 0.28306 0.29078 0.29994 0.31773 0.33077 0.33386 0.33748 0.33930 0.34353 0.34510 0.35279 0.35555 0.37637 0.39040 0.39150 0.41026 0.42058 0.42383 0.43876 0.45398 0.47243 0.48529 0.49229 0.51121 0.51761 0.54160 0.58532 0.59621 0.60201 0.61097 0.66276 0.68380 0.70089 0.74388 0.76064 0.80076 0.80290 0.88104 0.89044 0.90527 0.91188 0.93813 0.93990 0.96520 0.98700 1.00228 1.01453 1.03874 1.04216 1.10010 1.11833 1.14528 1.15540 1.21090 1.27322 1.33809 1.34644 1.43772 1.85769 1.90366 22.19835 22.39247 22.48844 22.53392 22.54473 22.55095 22.65330 22.65331 22.70868 22.73493 22.75286 52.95366 52.96663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F C C C C C C C C C C C H H H H H H -0.178476 -0.178249 0.163427 0.112531 0.112518 -0.488277 -0.488273 0.374475 0.374472 -0.408470 -0.408469 -0.231531 -0.231531 0.255924 0.255923 0.245725 0.245725 0.236279 0.236278 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 F C C C C C C C C C C C -0.178476 -0.178249 0.163427 0.112531 0.112518 -0.232353 -0.232350 0.374475 0.374472 -0.162745 -0.162744 0.004747 0.004747 0.00000 -2.09835903e+00 7.78583922e-06 -1.34357507e-03 1.88392662e+02 8.26065819e-05 1.15398442e+02 -6.61216586e-02 1.06591253e-04 5.17333803e+01 -9.8177 -5.3787 -3.9315 -0.0012 -0.0007 0.0004 65.5883 132.9497 177.0885 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 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 65.5473 132.9488 177.0875 201.5265 256.3113 313.2561 334.9904 384.6417 426.6575 495.0965 496.8076 521.7495 525.6150 602.0455 660.3518 698.0807 719.0467 735.5080 761.3646 787.5801 868.7628 882.8032 886.7615 921.4555 950.3045 954.9928 973.6605 998.4769 1022.0128 1028.7891 1125.7974 1136.2501 1177.3476 1203.2972 1214.1628 1261.3244 1334.3309 1367.8147 1398.1592 1448.8712 1448.9941 1527.5038 1622.1594 1628.6448 1706.1545 3126.4715 3131.3838 3147.8088 3149.5940 3151.6263 3166.9319 9.3226 6.5709 5.9948 7.8278 4.7299 11.9774 2.8199 4.5454 4.9423 3.8187 11.5547 7.9940 3.9724 7.2568 6.1209 9.7216 9.4398 4.6574 1.2412 2.9972 1.3136 5.7729 1.5472 1.5904 6.9647 9.5416 1.4082 1.3439 2.8044 2.3399 9.5219 1.7319 1.1145 2.0662 1.2474 2.1830 1.7154 3.0380 5.0565 2.3971 2.9597 5.1632 6.5216 7.8919 10.7407 1.0861 1.0892 1.0949 1.0946 1.0936 1.1005 0.0236 0.0684 0.1108 0.1873 0.1831 0.6925 0.1864 0.3962 0.5301 0.5515 1.6803 1.2821 0.6466 1.5497 1.5726 2.7912 2.8756 1.4845 0.4239 1.0953 0.5841 2.6507 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