Gaussian 09 GINC-KIMIK2080 CBGUSER 000144774 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.1123095999999 0 1 AuxInfo=1/0/N:15,13,12,9,10,7,8,14,6,5,11,1,2,3,4/E:(4,5)(6,7)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24FFFO1C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s3s5;s6;s12;s4s13;s14;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13822.inp" -scrdir="/scratch/" chk=000144774.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 000144774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 12 12 13 13 14 15 15 15 11 11 11 14 7 8 11 9 10 12 9 16 10 17 18 19 13 20 14 21 15 22 23 24 1.3659 1.3659 1.365 1.2288 1.3949 1.3949 1.4914 1.395 1.395 1.4545 1.3948 1.0866 1.3948 1.0868 1.0861 1.0874 1.3512 1.0878 1.4905 1.0837 1.5063 1.0927 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 2 2 3 6 6 13 12 12 14 4 4 13 14 14 14 22 22 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 11 11 10 12 12 9 16 16 10 17 17 7 18 18 8 19 19 2 3 5 3 5 5 13 20 20 14 21 21 13 15 15 22 23 24 23 24 24 119.9956 120.0072 119.9972 119.9917 120.0123 119.996 119.9984 121.0471 118.9539 120.0123 120.5145 119.4732 120.0067 122.6038 117.3778 119.9954 121.0522 118.9524 105.101 105.5489 113.6331 105.5564 113.5998 112.6246 125.0731 115.491 119.4328 120.9391 122.9275 116.1169 122.2624 121.0819 116.643 109.3604 109.1711 111.1459 109.8448 109.5721 107.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 9 9 12 12 9 9 10 10 5 5 16 16 5 5 17 17 6 6 20 20 12 12 21 21 4 4 4 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 9 16 9 16 10 17 10 17 1 2 3 1 2 3 7 18 7 18 8 19 8 19 13 20 13 20 6 18 6 18 6 19 6 19 14 21 14 21 4 15 4 15 22 23 24 22 23 24 0.0011 179.7067 -179.9647 -0.2591 0.0171 179.9939 179.9829 -0.0402 0.0019 120.1009 -119.9559 -179.9639 -59.8649 60.0783 0.0196 -178.7025 -179.9778 1.3 -0.0015 -179.9238 179.9959 0.0736 20.0009 -160.6475 -159.9965 19.3551 -0.0194 178.7684 -179.7312 -0.9435 -0.0169 179.9071 -179.994 -0.07 179.5116 1.0506 0.1836 -178.2774 -0.5076 -179.2222 178.0537 -0.6608 -82.7164 37.4897 156.1782 96.0144 -143.7796 -25.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5078 LenP2D= 17208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00328 0.00752 0.00906 0.01644 0.01875 0.01912 0.02065 0.02113 0.02151 0.02155 0.02157 0.02157 0.02158 0.02169 0.02704 0.03412 0.07016 0.07350 0.10447 0.10624 0.14762 0.15825 0.15998 0.16000 0.16007 0.16020 0.16110 0.16223 0.16279 0.21306 0.21987 0.22103 0.22836 0.23057 0.24370 0.24832 0.25017 0.25029 0.25055 0.25892 0.30260 0.32043 0.33246 0.34367 0.34420 0.34587 0.35026 0.35108 0.35178 0.35227 0.35295 0.35515 0.36681 0.38338 0.42201 0.42925 0.45037 0.45899 0.46591 0.46858 0.48467 0.49100 0.51890 0.55226 0.86041 RFO step: Lambda=-2.89573079D-07. 1 2 3 0.00203091 0.00000319 0.00000000 0.00000290 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.66941 2.68822 2.68965 2.39560 2.67474 2.67594 2.83687 2.69325 2.69454 2.77538 2.65557 2.06689 2.65616 2.06845 2.06831 2.07059 2.58694 2.07998 2.82387 2.07438 2.87854 2.09189 2.07918 2.09193 2.09907 2.11019 2.07392 2.06292 2.15233 2.06794 2.09167 2.09062 2.10090 2.08601 2.09824 2.09893 2.11091 2.09459 2.07768 2.11579 2.08017 2.08723 1.85765 1.85600 1.97588 1.83670 1.96351 1.96392 2.22866 2.03673 2.01779 2.11114 2.13067 2.04138 2.12723 2.12424 2.03172 1.92795 1.92266 1.92797 1.90851 1.86730 1.90855 0.00013 3.14072 3.13826 -0.00433 -0.00015 -3.14031 -3.13835 0.00468 0.03576 2.14272 -2.06934 -3.10924 -1.00228 1.06884 0.00071 -3.14048 -3.14146 0.00053 -0.00073 3.14083 3.14141 -0.00021 0.00320 -3.13829 -3.13897 0.00273 -0.00042 3.14077 -3.14101 0.00018 0.00045 -3.14111 3.14061 -0.00095 -3.14147 0.00019 0.00002 -3.14151 0.00017 -3.14111 -3.14149 0.00042 -2.11272 -0.00241 2.10797 1.02855 3.13887 -1.03394 -0.00032 0.00002 0.00004 0.00008 -0.00001 -0.00001 0.00008 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00065 0.00016 0.00014 0.00025 0.00003 0.00006 -0.00016 -0.00008 0.00001 -0.00014 0.00002 0.00002 -0.00011 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00028 0.00000 -0.00023 -0.00005 -0.00001 0.00006 -0.00015 0.00002 0.00013 0.00000 -0.00011 0.00011 0.00008 0.00001 -0.00008 0.00010 -0.00011 0.00001 -0.00002 0.00017 -0.00015 -0.00001 -0.00001 0.00002 0.00008 0.00009 0.00010 0.00003 -0.00010 -0.00018 0.00009 0.00009 -0.00017 -0.00007 0.00009 -0.00003 -0.00007 -0.00041 0.00048 0.00027 -0.00048 0.00045 0.00008 -0.00007 -0.00026 0.00007 0.00001 -0.00015 -0.00022 -0.00009 0.00000 0.00013 0.00022 0.00107 0.00116 0.00100 0.00084 0.00094 0.00077 -0.00003 -0.00014 -0.00014 -0.00025 0.00001 0.00010 0.00012 0.00020 -0.00001 0.00026 -0.00011 0.00016 -0.00001 0.00010 0.00005 0.00016 0.00005 -0.00004 -0.00004 -0.00013 -0.00004 -0.00005 -0.00031 -0.00031 0.00122 0.00162 0.00123 0.00163 -0.00070 -0.00072 -0.00106 -0.00110 -0.00112 -0.00146 -0.00044 0.00003 0.00011 0.00003 -0.00005 -0.00004 0.00030 0.00004 -0.00003 0.00015 0.00007 0.00000 0.00009 0.00000 -0.00002 0.00000 0.00007 -0.00002 0.00010 -0.00003 0.00012 -0.00002 0.00008 -0.00002 0.00000 -0.00006 0.00005 -0.00003 0.00004 -0.00001 0.00000 0.00010 -0.00009 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00022 0.00009 0.00030 -0.00032 -0.00020 -0.00010 -0.00010 0.00001 0.00009 0.00012 -0.00010 -0.00002 0.00000 -0.00011 0.00011 0.00016 0.00012 -0.00017 0.00010 -0.00002 -0.00020 -0.00005 0.00001 -0.00028 -0.00023 0.00009 0.00006 0.00032 0.00030 0.00264 0.00299 0.00238 0.00240 0.00276 0.00214 -0.00025 -0.00017 -0.00006 0.00002 0.00029 0.00004 0.00011 -0.00014 0.00042 -0.00050 0.00061 -0.00031 0.00013 0.00005 0.00007 -0.00001 -0.00021 0.00005 -0.00019 0.00007 -0.00075 -0.00001 0.00017 0.00090 0.00098 0.00045 0.00028 -0.00025 -0.00156 -0.00125 -0.00153 -0.00103 -0.00072 -0.00100 -0.00109 0.00019 0.00024 0.00028 -0.00002 0.00002 0.00014 -0.00004 -0.00001 0.00001 0.00010 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00006 0.00000 -0.00018 -0.00002 -0.00011 -0.00007 0.00007 0.00003 -0.00015 -0.00004 0.00018 -0.00003 -0.00007 0.00010 0.00007 0.00010 -0.00018 0.00012 -0.00012 0.00000 -0.00001 0.00021 -0.00021 -0.00001 0.00003 -0.00002 0.00029 0.00018 0.00040 -0.00029 -0.00030 -0.00028 -0.00001 0.00010 -0.00009 0.00005 -0.00001 -0.00004 -0.00007 -0.00052 0.00060 0.00043 -0.00035 0.00028 0.00019 -0.00008 -0.00046 0.00003 0.00002 -0.00044 -0.00044 0.00000 0.00006 0.00045 0.00052 0.00370 0.00416 0.00338 0.00324 0.00370 0.00292 -0.00028 -0.00031 -0.00020 -0.00023 0.00031 0.00014 0.00023 0.00006 0.00041 -0.00024 0.00050 -0.00015 0.00012 0.00015 0.00012 0.00015 -0.00017 0.00001 -0.00023 -0.00006 -0.00079 -0.00006 -0.00014 0.00059 0.00220 0.00207 0.00150 0.00138 -0.00225 -0.00197 -0.00259 -0.00213 -0.00184 -0.00247 2.66832 2.68841 2.68989 2.39588 2.67472 2.67596 2.83701 2.69321 2.69452 2.77540 2.65567 2.06692 2.65614 2.06846 2.06829 2.07058 2.58699 2.07999 2.82369 2.07436 2.87843 2.09182 2.07925 2.09196 2.09893 2.11016 2.07410 2.06289 2.15226 2.06804 2.09174 2.09073 2.10072 2.08613 2.09812 2.09893 2.11090 2.09481 2.07747 2.11578 2.08019 2.08721 1.85795 1.85619 1.97628 1.83641 1.96321 1.96364 2.22865 2.03683 2.01771 2.11119 2.13066 2.04133 2.12716 2.12371 2.03232 1.92838 1.92230 1.92825 1.90869 1.86722 1.90809 0.00016 3.14075 3.13783 -0.00477 -0.00015 -3.14024 -3.13790 0.00519 0.03946 2.14688 -2.06597 -3.10600 -0.99858 1.07176 0.00043 -3.14079 3.14152 0.00031 -0.00042 3.14097 -3.14154 -0.00015 0.00361 -3.13852 -3.13848 0.00257 -0.00030 3.14092 -3.14088 0.00034 0.00029 -3.14110 3.14038 -0.00101 3.14093 0.00013 -0.00013 -3.14092 0.00236 -3.13904 -3.13999 0.00180 -2.11498 -0.00438 2.10538 1.02643 3.13703 -1.03640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000036 0.008039 0.002031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.044107e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 12 12 13 13 14 15 15 15 11 11 11 14 7 8 11 9 10 12 9 16 10 17 18 19 13 20 14 21 15 22 23 24 1.4126 1.4225 1.4233 1.2677 1.4154 1.416 1.5012 1.4252 1.4259 1.4687 1.4053 1.0938 1.4056 1.0946 1.0945 1.0957 1.3689 1.1007 1.4943 1.0977 1.5233 1.107 1.1003 1.107 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 2 2 3 6 6 13 12 12 14 4 4 13 14 14 14 22 22 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 11 11 10 12 12 9 16 16 10 17 17 7 18 18 8 19 19 2 3 5 3 5 5 13 20 20 14 21 21 13 15 15 22 23 24 23 24 24 120.268 120.905 118.8266 118.1965 123.3193 118.4842 119.8438 119.7838 120.3725 119.5198 120.2202 120.26 120.9463 120.0114 119.0424 121.2256 119.1849 119.5895 106.4356 106.3413 113.2098 105.2352 112.5007 112.5244 127.6928 116.6961 115.6111 120.9593 122.0782 116.9624 121.8813 121.7098 116.4089 110.4631 110.1601 110.4644 109.3494 106.9886 109.3517 -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 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 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 9 9 12 12 9 9 10 10 5 5 16 16 5 5 17 17 6 6 20 20 12 12 21 21 4 4 4 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 9 16 9 16 10 17 10 17 1 2 3 1 2 3 7 18 7 18 8 19 8 19 13 20 13 20 6 18 6 18 6 19 6 19 14 21 14 21 4 15 4 15 22 23 24 22 23 0.0075 179.9503 179.8093 -0.2479 -0.0084 -179.9263 -179.8143 0.2679 2.049 122.7689 -118.5646 -178.1464 -57.4265 61.24 0.0406 -179.9363 180.0076 0.0306 -0.0416 179.9565 -180.0102 -0.0121 0.1832 -179.8107 -179.8499 0.1562 -0.0242 179.953 -179.9666 0.0106 0.026 -179.9721 179.9438 -0.0542 180.007 0.0107 0.0009 -179.9954 0.0095 -179.9724 -179.994 0.0241 -121.0501 -0.1379 120.7779 58.9318 179.844 -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 = 0.0|-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 0 205.1123095999999 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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 1.13097 0.86127 1.02842 0.90047 1.38850 1.14199 1.40682 0.47525 0.32076 0.49657 1.13098 0.86127 1.02873 0.90358 1.33814 1.33534 1.26073 0.43966 0.44886 0.39813 1.13098 0.86127 1.02872 0.90338 1.36535 1.38155 1.18770 0.45586 0.48118 0.34924 1.13248 0.85921 0.97512 0.84749 1.31472 1.11202 0.96602 0.41561 0.23307 0.33991 1.17424 0.81402 0.75768 0.37722 0.87663 0.94630 0.83072 -0.08808 -0.18058 0.21765 1.17433 0.81388 0.76377 0.37507 0.92974 0.93217 0.76867 -0.14268 -0.31448 0.19312 1.17435 0.81397 0.75149 0.57207 0.93443 0.94866 0.74930 0.06376 0.17099 0.22472 1.17434 0.81398 0.75353 0.54639 0.94381 0.93492 0.75442 0.10298 0.09181 0.21790 1.17433 0.81395 0.75266 0.54821 0.93632 0.93724 0.76293 0.10499 0.11038 0.22638 1.17434 0.81399 0.75370 0.54580 0.92933 0.94522 0.75992 0.07830 0.16052 0.22828 1.17470 0.81374 0.82105 0.27169 0.93380 0.70980 0.71386 0.11487 0.10855 0.08295 1.17441 0.81387 0.76405 0.53488 0.92555 0.96550 0.71705 0.02155 0.14448 0.19933 1.17439 0.81395 0.75676 0.53295 0.91152 0.93520 0.77583 0.04810 0.11896 0.24856 1.17459 0.81390 0.79401 0.31786 0.92864 0.87370 0.68043 0.08070 0.00930 0.15818 1.17416 0.81426 0.73011 0.69661 0.92392 0.90081 0.93480 0.19605 0.17214 0.23352 0.51537 0.21383 0.51623 0.21870 0.51943 0.23432 0.51720 0.22660 0.51396 0.20952 0.52123 0.24499 0.50702 0.23993 0.50793 0.23608 0.51388 0.26282 -1.5900 1.9029 -0.4365 2.5178 -108.4368 -78.5002 -88.6889 -14.7699 2.9306 1.1877 -16.5615 13.3751 3.1864 -14.7699 2.9306 1.1877 15.8119 -11.1226 0.9922 18.7005 61.5948 -14.2692 3.5832 -0.3880 -0.3623 0.9279 -6148.8132 -511.9506 -174.6951 -327.6756 62.1779 27.5031 9.0102 -0.1403 -2.4279 -1071.4694 -969.0096 -126.9898 10.1899 -5.2627 19.8301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.1123095999999 AuxInfo=1/0/N:15,13,12,9,10,7,8,14,6,5,11,1,2,3,4/E:(4,5)(6,7)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24FFFO1C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s3s5;s6;s12;s4s13;s14;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270717 0.000000 2.269927 2.261311 0.000000 9.389219 9.264224 9.264805 0.000000 2.433204 2.431412 2.432371 7.169220 0.000000 5.081487 5.056820 5.054630 4.335037 2.842524 0.000000 2.786509 3.552063 3.524507 6.658294 1.415411 2.462886 0.000000 3.735678 2.992439 3.024331 6.502898 1.416044 2.467146 2.455417 0.000000 4.191630 4.721414 4.699475 5.307675 2.440860 1.425207 1.405269 2.828479 0.000000 4.870471 4.315850 4.336522 5.110016 2.437672 1.425887 2.822041 1.405582 2.446379 0.000000 1.412592 1.422543 1.423301 8.666820 1.501207 4.343590 2.537656 2.511720 3.822639 3.803368 0.000000 6.525543 6.477090 6.475114 2.869758 4.310285 1.468669 3.827084 3.790147 2.547109 2.487491 5.810938 0.000000 7.277804 7.514353 7.500184 2.416840 5.285054 2.547469 4.492893 5.004735 3.090434 3.791284 6.769312 1.368948 0.000000 8.762850 8.899409 8.888978 1.267696 6.709266 3.896970 5.980862 6.282261 4.581319 4.964854 8.205008 2.492334 1.494327 0.000000 9.661387 10.032794 10.012410 2.440766 7.810697 5.112250 6.890029 7.566710 5.495747 6.318871 9.275783 3.835916 2.564792 1.523258 0.000000 2.412460 3.809012 3.764769 7.467472 2.176616 3.454544 1.093751 3.443956 2.173789 3.915765 2.750700 4.717247 5.175839 6.667252 7.402216 0.000000 4.102715 2.841064 2.902307 7.215988 2.182557 3.457824 3.447607 1.094577 3.923053 2.173558 2.716032 4.660521 5.945782 7.136710 8.487610 4.348031 0.000000 4.812631 5.627811 5.595859 5.210138 3.427406 2.188512 2.160104 3.922920 1.094503 3.444249 4.695754 2.793411 2.815108 4.271674 4.914144 2.489659 5.017482 0.000000 5.849351 5.025825 5.058126 4.829100 3.430297 2.181156 3.917751 2.167303 3.439742 1.095711 4.677608 2.681535 4.049903 4.961246 6.424797 5.011475 2.498221 4.352611 0.000000 7.226777 6.893714 6.903993 2.479467 4.879452 2.195670 4.658449 4.061180 3.502597 2.656935 6.348436 1.100680 2.094792 2.629374 4.135327 5.630392 4.737029 3.875728 2.379481 0.000000 6.979828 7.513166 7.487252 3.362509 5.264574 2.859335 4.228319 5.279377 2.861706 4.257414 6.682456 2.162200 1.097714 2.219341 2.697291 4.705075 6.308137 2.218453 4.744001 3.096826 0.000000 9.565651 10.160071 9.934650 3.167224 7.845082 5.278781 6.839490 7.721429 5.486571 6.547938 9.272109 4.139979 2.839782 2.173645 1.106978 7.258898 8.680959 4.804331 6.755707 4.579523 2.704146 0.000000 10.703511 10.982548 10.965199 2.569186 8.779439 6.014825 7.922427 8.432909 6.520252 7.128096 10.260625 4.648447 3.494666 2.164743 1.100256 8.473990 9.300695 5.990775 7.102493 4.737966 3.772659 1.800848 0.000000 9.561667 9.969116 10.143786 3.165815 7.848299 5.281407 6.842145 7.724863 5.488775 6.551051 9.276363 4.141927 2.842068 2.173678 1.107001 7.261069 8.684395 4.805424 6.758746 4.580472 2.707826 1.779591 1.800891 0.000000 2.0254955 0.1930191 0.1826153 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5042 LenP2D= 17043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.11D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -798.109140391889 -797.843403382539 0.265737009350 -798.063331073560 -0.219927691021 -798.180924486980 -0.117593413421 -798.371252009766 -0.190327522786 -798.384330115039 -0.013078105273 -798.387989339999 -0.003659224960 -798.388680756223 -0.000691416223 -798.388720939948 -0.000040183725 -798.388726029567 -0.000005089619 -798.388823986688 -0.000097957122 -798.388823730015 0.000000256674 -798.388824219083 -0.000000489068 -798.388824275911 -0.000000056829 -798.388824288534 -0.000000012623 -798.388824289490 -0.000000000956 -798.388824289583 -0.000000000093 -798.388824289585 -0.000000000003 -798.388824289605 -0.000000000020 -798.388824290 19 7.957515491153e+02 -3.721573406659e+03 1.204184369117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.25534630e-01 7.48646209e-01 -1.71715265e-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 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005354139 0.042217764 0.004853070 0.016699998 -0.027316606 0.033805586 0.014443725 -0.016743136 -0.041950571 -0.018195377 -0.051095536 0.010771821 0.006547260 0.004568717 0.001148256 -0.021656286 0.002741198 0.000647287 -0.003191399 0.012770992 0.001620229 0.003744462 -0.013570657 -0.002564187 0.013394917 0.015607347 0.000999359 0.009466430 -0.012466221 0.000214679 -0.023917780 0.001168414 0.001638559 0.007397569 -0.006733971 0.000288485 -0.015169692 0.000574687 0.000169639 0.018835069 0.036805139 -0.008231786 0.000476384 0.006110143 0.008220857 0.004349959 0.003575728 0.000503124 0.004156461 -0.003930231 -0.000748402 -0.006226790 0.001473270 0.001044572 -0.004019858 -0.003977754 -0.000193452 -0.007971644 -0.005957316 -0.000320450 0.004491878 0.007239465 -0.001969796 -0.004000692 0.001495748 -0.007277221 -0.007237205 -0.001891423 -0.000490983 0.002228471 0.007334239 -0.002178675 0.051095536 0.014041450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.404630245965 -798.404810686721 -0.000180440756 -798.404807754292 0.000002932429 -798.404811993626 -0.000004239333 -798.404808847915 0.000003145711 -798.404808638800 0.000000209114 -798.404809064486 -0.000000425686 -798.404809080409 -0.000000015923 -798.404809125931 -0.000000045522 -798.404809126311 -0.000000000380 -798.404809126423 -0.000000000112 -798.404809126414 0.000000000009 -798.404809126 12 7.946972833647e+02 -3.687038355481e+03 1.187625449952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V -24.314131 -24.306744 -24.306217 -18.759713 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57.401357 57.391643 57.386259 57.399351 57.397534 57.381003 105.845876 135.443485 135.437342 135.431994 7.946972833647D+02 PT1787.400S 2017-07-20T00:29:05.000+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 F F F O C C C C C C C C C C C H H H H H H H H H -0.151012 -0.145417 -0.145242 -0.195656 0.274185 0.506415 -0.403746 -0.334080 -0.367394 -0.389399 0.254989 -0.260693 -0.316217 0.168690 -0.776377 0.270796 0.265071 0.246253 0.256202 0.276520 0.233781 0.253048 0.255984 0.223299 0.00000 -9.99872 -9.96251 -9.95580 -9.94749 -9.94732 -9.94320 -9.94287 -9.94230 -9.93130 -9.90731 -1.19356 -1.12007 -1.11230 -0.95298 -0.82498 -0.76644 -0.72347 -0.71570 -0.68611 -0.65014 -0.59883 -0.58875 -0.55228 -0.52687 -0.52159 -0.51998 -0.48719 -0.47054 -0.44260 -0.43150 -0.41815 -0.41132 -0.40395 -0.39594 -0.39380 -0.39307 -0.37730 -0.36809 -0.36406 -0.35947 -0.35867 -0.34864 -0.34567 -0.33711 -0.33044 -0.32920 -0.29746 -0.26504 -0.23738 -0.21032 -0.12992 -0.07338 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|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|V|V|V|V|V|V|V -24.31413 -24.30674 -24.30622 -18.75971 -10.15987 -9.99872 -9.96251 -9.95580 -9.94749 -9.94732 -9.94320 -9.94287 -9.94230 -9.93130 -9.90731 -1.19356 -1.12007 -1.11230 -0.95298 -0.82498 -0.76644 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86124 1.03074 0.91020 1.38282 1.12236 1.40635 0.47704 0.33982 0.50224 1.13104 0.86124 1.03090 0.91432 1.36001 1.33774 1.20819 0.46331 0.46670 0.39065 1.13104 0.86124 1.03100 0.91426 1.35674 1.34636 1.20240 0.46186 0.47165 0.38743 1.13256 0.85915 0.97788 0.86724 1.32192 1.08380 0.95446 0.43663 0.23693 0.35608 1.17430 0.81407 0.75709 0.39991 0.86280 0.93978 0.82377 -0.11573 -0.18443 0.23271 1.17440 0.81393 0.76123 0.41985 0.91639 0.92098 0.75743 -0.13010 -0.34860 0.20960 1.17438 0.81400 0.75185 0.57952 0.92594 0.94335 0.74354 0.06284 0.15364 0.22849 1.17438 0.81400 0.75316 0.56636 0.93688 0.93069 0.74525 0.09621 0.08859 0.21983 1.17437 0.81399 0.75173 0.56733 0.92755 0.93344 0.75185 0.09883 0.10820 0.23304 1.17440 0.81400 0.75466 0.56279 0.92432 0.93810 0.74503 0.08000 0.14385 0.23835 1.17489 0.81368 0.81444 0.36316 0.90962 0.68161 0.69011 0.11012 0.10454 0.08152 1.17444 0.81390 0.76214 0.55492 0.91621 0.97005 0.70322 0.00160 0.15396 0.20649 1.17441 0.81398 0.75373 0.55237 0.90604 0.93651 0.76326 0.03111 0.09844 0.25923 1.17466 0.81393 0.79314 0.34241 0.92080 0.86621 0.66252 0.06482 0.00202 0.17371 1.17420 0.81427 0.72719 0.71968 0.91587 0.90239 0.91761 0.21249 0.19412 0.20559 0.51111 0.22122 0.51173 0.22416 0.51593 0.24773 0.51356 0.23804 0.50801 0.21921 0.51529 0.26286 0.50381 0.25937 0.50587 0.23506 0.50377 0.25932 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 F F F O C C C C C C C C C C C H H H H H H H H H -0.163819 -0.164099 -0.163982 -0.226628 0.295740 0.504900 -0.377551 -0.325353 -0.360335 -0.375491 0.256307 -0.256928 -0.289075 0.185781 -0.783421 0.267666 0.264109 0.236337 0.248405 0.272786 0.221850 0.236819 0.259065 0.236916 0.00000 -7.44571617e-01 9.50959691e-01 -2.04497435e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8925 2.4171 -0.0520 3.0703 -109.1189 -78.6015 -89.8311 -15.6460 0.1350 -0.4161 -16.6017 13.9157 2.6861 -15.6460 0.1350 -0.4161 -7.0573 -5.6274 6.3379 17.8257 72.3712 1.1756 3.1352 1.3808 1.9962 1.0027 -6360.7566 -526.2802 -171.3485 -339.8022 -32.6901 27.0838 2.8618 -35.7784 4.2133 -1114.0907 -1026.5925 -127.9087 -4.5952 -12.7051 21.5090 0 -798.4048091 6.961E-9 7.427E-5 -12.3429837,10.345963,1.9970206,-11.6324134,0.1003766,-0.3093799 C01 [X(C11H9F3O1)] -0.7445716 0.9509597 -0.0204497 @ -0.000098541 -0.000307216 0.000003709 -0.000010218 -0.000059311 -0.000002215 0.000005872 -0.000034565 -0.000032890 -0.000039577 -0.000068493 0.000014174 -0.000059518 -0.000067317 0.000019697 0.000056467 -0.000008982 0.000006385 0.000064575 -0.000021014 -0.000021966 -0.000001545 0.000024442 0.000026847 -0.000072872 -0.000004269 -0.000009209 -0.000035701 0.000003494 -0.000019792 0.000177923 0.000451101 0.000021247 -0.000035354 -0.000018759 0.000020907 -0.000001246 -0.000006608 0.000025835 0.000046882 0.000099976 -0.000036342 0.000019969 -0.000004848 -0.000024700 -0.000014186 0.000010236 0.000003187 0.000001139 -0.000002838 0.000006960 0.000020740 0.000007832 -0.000008695 0.000006604 -0.000001555 -0.000000381 0.000003003 0.000003104 -0.000013862 -0.000001351 -0.000002796 -0.000002159 0.000001975 0.000007410 0.000009848 -0.000014034 -0.000007967 0.000017845 -0.000021003 0.000008943 -0.000004429 205.1123095999999 AuxInfo=1/0/N:15,13,12,9,10,7,8,14,6,5,11,1,2,3,4/E:(4,5)(6,7)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24FFFO1C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s3s5;s6;s12;s4s13;s14;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000144774 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9F3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.1123095999999 0 1 AuxInfo=1/0/N:15,13,12,9,10,7,8,14,6,5,11,1,2,3,4/E:(4,5)(6,7)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24FFFO1C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s3s5;s6;s12;s4s13;s14;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32180.inp" -scrdir="/scratch/" chk=000144774-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 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 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| 0.000461 0.000078 0.080449 0.019504 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.303402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.3108161609 168 396 168 55 55 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 24 24 24 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 0 205.1123095999999 AuxInfo=1/0/N:15,13,12,9,10,7,8,14,6,5,11,1,2,3,4/E:(4,5)(6,7)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24FFFO1C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s3s5;s6;s12;s4s13;s14;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270717 0.000000 2.269927 2.261311 0.000000 9.389219 9.264224 9.264805 0.000000 2.433205 2.431412 2.432371 7.169219 0.000000 5.081486 5.056821 5.054630 4.335037 2.842524 0.000000 2.786509 3.552064 3.524507 6.658294 1.415411 2.462886 0.000000 3.735678 2.992439 3.024331 6.502898 1.416045 2.467146 2.455418 0.000000 4.191630 4.721415 4.699475 5.307674 2.440860 1.425207 1.405269 2.828479 0.000000 4.870471 4.315850 4.336522 5.110017 2.437672 1.425887 2.822041 1.405582 2.446379 0.000000 1.412592 1.422542 1.423301 8.666820 1.501207 4.343590 2.537657 2.511720 3.822639 3.803368 0.000000 6.525543 6.477090 6.475114 2.869759 4.310284 1.468669 3.827083 3.790147 2.547109 2.487492 5.810938 0.000000 7.277803 7.514353 7.500183 2.416840 5.285054 2.547469 4.492893 5.004734 3.090434 3.791284 6.769312 1.368948 0.000000 8.762850 8.899410 8.888977 1.267697 6.709266 3.896970 5.980862 6.282261 4.581318 4.964854 8.205008 2.492333 1.494327 0.000000 9.661387 10.032795 10.012410 2.440766 7.810697 5.112251 6.890029 7.566710 5.495747 6.318872 9.275784 3.835916 2.564793 1.523259 0.000000 2.412459 3.809012 3.764768 7.467472 2.176615 3.454544 1.093751 3.443955 2.173790 3.915765 2.750700 4.717247 5.175839 6.667252 7.402216 0.000000 4.102714 2.841065 2.902307 7.215988 2.182557 3.457823 3.447607 1.094577 3.923053 2.173558 2.716031 4.660521 5.945782 7.136710 8.487610 4.348030 0.000000 4.812630 5.627811 5.595859 5.210138 3.427405 2.188512 2.160103 3.922919 1.094503 3.444249 4.695754 2.793411 2.815109 4.271674 4.914144 2.489658 5.017481 0.000000 5.849351 5.025825 5.058126 4.829100 3.430297 2.181156 3.917752 2.167303 3.439742 1.095711 4.677608 2.681535 4.049903 4.961246 6.424797 5.011475 2.498221 4.352611 0.000000 7.226776 6.893714 6.903993 2.479467 4.879451 2.195670 4.658448 4.061180 3.502596 2.656935 6.348435 1.100680 2.094791 2.629374 4.135328 5.630392 4.737029 3.875727 2.379481 0.000000 6.979828 7.513165 7.487251 3.362509 5.264573 2.859335 4.228318 5.279376 2.861706 4.257414 6.682456 2.162200 1.097715 2.219341 2.697292 4.705075 6.308136 2.218453 4.744001 3.096826 0.000000 9.565652 10.160072 9.934650 3.167223 7.845082 5.278781 6.839490 7.721429 5.486572 6.547939 9.272110 4.139980 2.839783 2.173645 1.106978 7.258899 8.680959 4.804332 6.755707 4.579524 2.704147 0.000000 10.703510 10.982548 10.965199 2.569186 8.779439 6.014825 7.922427 8.432909 6.520251 7.128096 10.260625 4.648447 3.494666 2.164743 1.100255 8.473991 9.300694 5.990775 7.102492 4.737966 3.772659 1.800847 0.000000 9.561666 9.969116 10.143786 3.165815 7.848299 5.281407 6.842144 7.724862 5.488775 6.551051 9.276363 4.141927 2.842069 2.173678 1.107001 7.261069 8.684394 4.805425 6.758746 4.580472 2.707826 1.779592 1.800891 0.000000 C11H9F3O 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 0 205.1123095999999 AuxInfo=1/0/N:15,13,12,9,10,7,8,14,6,5,11,1,2,3,4/E:(4,5)(6,7)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24FFFO1C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s2s3s5;s6;s12;s4s13;s14;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0254954 0.1930191 0.1826153 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= 5886 NPrTT= 30723 LenC2= 5042 LenP2D= 17043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.11D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -798.124339529110 -797.579988405211 0.544351123899 -798.089146698591 -0.509158293380 -798.288944023056 -0.199797324465 -798.372622958367 -0.083678935311 -798.401414811414 -0.028791853047 -798.404122286678 -0.002707475264 -798.404723555925 -0.000601269247 -798.404805143592 -0.000081587667 -798.404811792231 -0.000006648639 -798.404815411977 -0.000003619747 -798.404803739310 0.000011672668 -798.404803903326 -0.000000164017 -798.404803918418 -0.000000015092 -798.404803976810 -0.000000058392 -798.404803983138 -0.000000006328 -798.404803983637 -0.000000000499 -798.404803983666 -0.000000000029 -798.404803983688 -0.000000000021 -798.404803984 19 7.946972955985e+02 -3.687038355847e+03 1.187625440104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289524. IVT= 105898 IEndB= 105898 NGot= 2818572288 MDV= 2717696085 LenX= 2717696085 LenY= 2717667420 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190934. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 7.57D+02 2.49D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 1.81D+02 3.01D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 6.56D-01 1.04D-01. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 4.93D-04 2.78D-03. 55 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 1.09D-07 3.73D-05. 11 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 1.03D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 2.22D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.986 7.839 120.756 0.001 -0.028 60.404 443.093 10.203 261.015 0.000 -0.086 94.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT711.400S 2017-07-22T00:28:50.000+02:00 -24.31413 -24.30675 -24.30621 -18.75971 -10.15987 -9.99872 -9.96251 -9.95580 -9.94749 -9.94732 -9.94320 -9.94288 -9.94230 -9.93131 -9.90731 -1.19356 -1.12007 -1.11230 -0.95298 -0.82498 -0.76644 -0.72347 -0.71570 -0.68611 -0.65015 -0.59883 -0.58875 -0.55228 -0.52687 -0.52159 -0.51998 -0.48719 -0.47054 -0.44260 -0.43150 -0.41815 -0.41132 -0.40395 -0.39594 -0.39381 -0.39307 -0.37730 -0.36809 -0.36406 -0.35947 -0.35867 -0.34864 -0.34567 -0.33711 -0.33045 -0.32921 -0.29746 -0.26504 -0.23738 -0.21032 -0.12993 -0.07338 -0.06523 -0.00263 0.02420 0.03607 0.04940 0.06801 0.07507 0.09648 0.10157 0.10407 0.12486 0.13182 0.13710 0.14795 0.15639 0.16118 0.17130 0.17817 0.19632 0.22747 0.23050 0.23187 0.24203 0.24311 0.24705 0.26393 0.26780 0.27407 0.28585 0.29401 0.30476 0.30653 0.32038 0.32836 0.33626 0.33754 0.35533 0.35763 0.36452 0.37646 0.37952 0.38699 0.40165 0.40652 0.42239 0.42730 0.42854 0.45417 0.46498 0.48344 0.48404 0.52272 0.54672 0.57538 0.58160 0.60541 0.62737 0.63677 0.70708 0.71911 0.73316 0.74151 0.75469 0.76191 0.78978 0.80704 0.82493 0.86488 0.87134 0.89185 0.90115 0.91718 0.93269 0.94665 0.95057 0.99388 1.00726 1.02745 1.03820 1.04767 1.07693 1.08661 1.11468 1.13065 1.16008 1.16661 1.20684 1.24102 1.29982 1.32989 1.41605 1.44186 1.63183 1.75552 1.85346 2.18577 22.21390 22.38310 22.43048 22.48779 22.53884 22.56857 22.60214 22.62683 22.70205 22.72182 22.75178 41.52428 52.88988 52.92916 53.05617 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 F F F O C C C C C C C C C C C H H H H H H H H H -0.163820 -0.164097 -0.163981 -0.226629 0.295810 0.504887 -0.377601 -0.325360 -0.360305 -0.375499 0.256290 -0.256921 -0.289088 0.185782 -0.783420 0.267665 0.264112 0.236329 0.248407 0.272781 0.221855 0.236818 0.259065 0.236916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O C C C C C C C C C C C -0.163820 -0.164097 -0.163981 -0.226629 0.295810 0.504887 -0.109935 -0.061248 -0.123975 -0.127092 0.256290 0.015860 -0.067233 0.185782 -0.050620 0.00000 7.56823992e-01 9.41447424e-01 -4.31701871e-03 2.37986153e+02 7.83938376e+00 1.20755538e+02 1.04421507e-03 -2.77636206e-02 6.04036371e+01 -19.0359 -8.1025 -3.0014 -0.0011 -0.0007 0.0005 3.6367 33.4399 47.7729 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 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 -18.9292 33.3920 47.7630 71.7207 100.2392 120.0637 143.1482 165.9855 194.6745 254.0695 277.9521 356.1598 364.5613 375.5882 400.5856 463.3189 470.0037 520.2114 546.0795 553.4537 584.5308 612.7611 632.3426 698.0790 740.8993 823.5334 833.2066 845.2629 886.7017 906.8942 958.7264 967.5702 979.0107 989.3229 990.3100 1014.9091 1019.9430 1030.2483 1031.3973 1132.9283 1182.5685 1197.1694 1222.0331 1284.7374 1297.5075 1313.7618 1325.7936 1367.4678 1384.2074 1417.4774 1442.2910 1454.6209 1507.6039 1569.0318 1576.0818 1622.8040 1652.3074 2977.7128 3059.4645 3095.6209 3119.2912 3126.9731 3141.1668 3150.2420 3165.8280 3175.9007 7.1442 3.8448 7.9575 5.6046 1.0688 4.4296 3.3452 7.3668 10.6758 4.8443 4.7328 8.4565 5.8161 6.0115 2.7904 4.6979 4.0970 8.5135 3.2915 5.8783 2.7318 7.7355 7.1016 7.7267 3.5355 5.4940 1.4683 1.2968 1.7762 3.1366 1.9329 1.4742 1.7716 4.5788 4.5215 1.2831 4.9946 1.6554 3.5535 1.4710 2.3056 1.1839 1.4826 5.2197 1.6975 1.9430 1.3192 1.2671 4.8228 3.3777 1.0909 1.0501 2.6271 7.2963 6.7589 6.1560 5.7592 1.0378 1.0963 1.0901 1.0911 1.0989 1.0890 1.0886 1.0967 1.0964 0.0015 0.0025 0.0107 0.0170 0.0063 0.0376 0.0404 0.1196 0.2384 0.1842 0.2154 0.6320 0.4554 0.4996 0.2638 0.5942 0.5332 1.3574 0.5783 1.0609 0.5499 1.7113 1.6731 2.2185 1.1435 2.1953 0.6006 0.5459 0.8228 1.5199 1.0467 0.8132 1.0004 2.6405 2.6126 0.7787 3.0613 1.0352 2.2272 1.1124 1.8997 0.9997 1.3045 5.0761 1.6838 1.9759 1.3662 1.3961 5.4444 3.9985 1.3370 1.3092 3.5181 10.5831 9.8920 9.5516 9.2640 5.4218 6.0461 6.1546 6.2552 6.3310 6.3309 6.3649 6.4763 6.5157 0.0985 0.8912 6.0610 2.8830 0.0483 0.1768 0.2061 3.1657 0.2238 0.0280 5.0869 18.2209 1.5015 1.6588 0.0362 3.2258 2.8848 1.3787 6.1119 6.8584 10.6246 24.1757 0.8091 0.3079 0.0487 6.7216 80.9747 14.6068 3.6939 11.4998 63.7732 45.5224 54.0749 148.3325 141.9834 61.7244 148.6317 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