Gaussian 09 GINC-KIMIK2021 CBGUSER 000157063 EM64L-G09RevD.01 31-Aug-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 235.1910031999999 0 1 AuxInfo=1/0/N:17,19,16,18,14,15,12,13,11,10,9,7,6,3,4,5,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;s5;s4;s1s2s5;s3s6;s3;s7s10;s4;s5;s7;s6;s12;s14s16;s13;s15s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26916.inp" -scrdir="/scratch/" chk=000157063.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157063 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 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 8 3 4 8 9 10 7 12 6 8 13 9 15 11 14 20 11 21 22 16 23 18 24 17 25 19 26 17 27 28 19 29 30 1.342 1.4165 1.441 1.4186 1.4059 1.3974 1.4195 1.4178 1.4064 1.4081 1.4058 1.4013 1.4055 1.3965 1.4054 1.0906 1.3908 1.0886 1.0885 1.3977 1.0832 1.3952 1.0879 1.3914 1.0886 1.3946 1.0881 1.386 1.0862 1.0857 1.3909 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 9 2 2 7 6 6 8 5 5 9 4 4 11 1 1 2 3 3 6 3 3 11 7 7 10 4 4 16 5 5 18 7 7 17 6 6 19 12 12 17 14 14 16 13 13 19 15 15 18 2 2 2 3 3 3 4 4 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 8 8 9 10 10 7 12 12 8 13 13 9 15 15 11 14 14 2 5 5 6 20 20 11 21 21 10 22 22 16 23 23 18 24 24 17 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 119.1825 116.6431 124.1744 120.6584 119.9384 119.4032 119.2194 124.1984 116.5823 119.1702 119.1676 121.6622 118.9078 119.457 121.6352 119.9099 120.6453 119.4448 120.7529 116.3291 122.918 121.7025 119.3341 118.9634 120.9399 120.6889 118.3712 120.81 120.7309 118.4591 122.2095 122.5486 115.2418 120.8119 120.718 118.4701 121.0191 120.5402 118.4407 120.7075 120.5139 118.7786 119.9862 119.9376 120.0762 119.5576 120.1712 120.2712 119.941 119.9939 120.0651 119.9149 120.0071 120.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 9 9 2 2 12 12 2 2 7 7 8 8 13 13 6 6 13 13 6 6 8 8 5 5 15 15 5 5 9 9 4 4 14 14 4 4 11 11 3 3 21 21 4 4 23 23 5 5 24 24 7 7 25 25 6 6 26 26 12 12 27 27 13 13 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 9 10 9 10 7 12 7 12 1 5 1 5 6 20 6 20 11 21 11 21 11 14 11 14 16 23 16 23 9 15 9 15 1 2 1 2 18 24 18 24 3 20 3 20 19 26 19 26 10 22 10 22 17 25 17 25 7 22 7 22 17 27 17 27 19 29 19 29 16 28 16 28 18 30 18 30 14 28 14 28 15 30 15 30 179.9954 -0.0046 0.0045 -179.9955 0.0044 179.9946 179.9946 -0.0152 -179.9798 -0.0046 0.0298 -179.9951 -0.0048 180.0 179.9952 0.0 0.0048 180.0 -179.9952 0.0 -0.0046 -179.9998 -179.9955 0.0093 179.9953 0.0101 -0.0143 -179.9994 -0.0047 180.0 179.9953 0.0 179.9809 0.0048 -0.0191 -179.9952 0.0143 179.9939 -179.9857 -0.0061 0.0048 180.0 -180.0 -0.0048 -0.0048 179.9939 -180.0 -0.0013 0.0048 180.0 -179.9999 -0.0047 -0.0001 179.9878 -179.9953 -0.0075 -0.0049 179.9998 179.9998 0.0045 0.0099 -179.9887 179.9961 -0.0025 -0.024 179.9937 179.9961 0.0137 -0.0048 179.9925 -179.9929 0.0044 -0.0047 -179.9999 179.9966 0.0014 0.0 -179.9973 179.9986 0.0013 0.019 -179.9858 -179.9987 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8372 LenP2D= 28177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01732 0.01776 0.01809 0.01904 0.01932 0.01945 0.01993 0.01995 0.01999 0.02005 0.02028 0.02030 0.02044 0.02060 0.02084 0.02085 0.02089 0.02108 0.02145 0.02157 0.02170 0.02174 0.02180 0.02189 0.02189 0.02201 0.02241 0.13647 0.15872 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16073 0.20992 0.21994 0.22013 0.22437 0.22605 0.22986 0.23669 0.24438 0.24535 0.24774 0.24975 0.25017 0.29931 0.34734 0.34903 0.34975 0.34982 0.35028 0.35049 0.35236 0.35280 0.35288 0.35325 0.35450 0.36060 0.37952 0.39483 0.40003 0.40975 0.41461 0.41630 0.42309 0.43433 0.44127 0.44630 0.44960 0.45069 0.45294 0.45591 0.45741 0.45848 0.45990 0.46741 0.47400 0.50216 0.61630 RFO step: Lambda=-3.43263320D-06. 1 2 0.00060946 0.00000026 0.00000023 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.68187 2.76805 2.78775 2.66414 2.66483 2.74082 2.73019 2.70280 2.74221 2.68477 2.71475 2.68025 2.71745 2.74107 2.69479 2.07210 2.59776 2.07130 2.07169 2.65533 2.05817 2.63394 2.06613 2.64837 2.07243 2.63236 2.07190 2.68311 2.07029 2.06973 2.71421 2.06970 2.07000 2.08033 2.00647 2.19638 2.11388 2.08182 2.08749 2.06971 2.16255 2.05092 2.05405 2.08735 2.14179 2.06928 2.06961 2.14429 2.10096 2.09596 2.08627 2.09299 1.99734 2.19286 2.12983 2.07310 2.08026 2.11846 2.05492 2.10980 2.11509 2.06115 2.10694 2.11856 2.08843 2.07619 2.09704 2.07567 2.11047 2.11425 2.06835 2.10059 2.10789 2.07044 2.10486 2.10710 2.08315 2.09293 2.07958 2.10347 2.10014 2.10440 2.09399 2.08480 2.10008 2.09838 2.08472 -3.14158 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14158 -0.00001 0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 0.00001 -0.00001 -3.14159 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00002 -0.00001 -3.14158 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00002 3.14159 3.14159 0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00001 0.00007 -0.00014 0.00000 0.00047 0.00018 -0.00055 0.00000 0.00015 -0.00027 -0.00018 -0.00020 0.00000 -0.00022 -0.00053 0.00003 -0.00003 0.00022 -0.00005 -0.00004 0.00006 -0.00013 0.00016 0.00001 -0.00008 -0.00004 0.00023 -0.00006 -0.00012 -0.00003 0.00002 -0.00035 -0.00001 0.00000 -0.00015 -0.00016 0.00031 0.00001 0.00014 -0.00015 0.00001 0.00019 -0.00019 0.00004 0.00001 -0.00005 0.00002 0.00008 -0.00010 0.00002 0.00012 -0.00014 0.00026 -0.00033 0.00006 0.00002 0.00002 -0.00004 -0.00001 0.00019 -0.00018 -0.00002 0.00017 -0.00016 0.00007 0.00012 -0.00019 0.00000 0.00011 -0.00012 -0.00001 0.00014 -0.00013 -0.00004 0.00014 -0.00010 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00003 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00071 0.00005 0.00028 0.00021 0.00006 -0.00002 0.00026 0.00001 0.00006 0.00010 0.00007 0.00002 0.00006 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00004 0.00008 -0.00002 0.00006 0.00004 0.00003 0.00003 0.00005 0.00002 0.00004 0.00004 0.00004 0.00003 0.00005 0.00005 -0.00003 0.00007 -0.00004 0.00004 0.00002 -0.00005 -0.00006 0.00024 -0.00018 0.00016 -0.00002 -0.00015 -0.00004 -0.00004 0.00007 -0.00004 0.00006 -0.00003 0.00027 -0.00005 -0.00022 -0.00001 -0.00003 0.00005 0.00006 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0.00092 -0.00072 -0.00008 0.00013 -0.00005 0.00008 -0.00023 0.00015 -0.00003 -0.00021 0.00024 -0.00005 -0.00015 0.00020 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 2.68155 2.76749 2.78726 2.66496 2.66529 2.73952 2.73010 2.70294 2.74152 2.68444 2.71420 2.68027 2.71687 2.73984 2.69482 2.07199 2.59843 2.07114 2.07156 2.65544 2.05797 2.63432 2.06613 2.64827 2.07229 2.63290 2.07171 2.68283 2.07019 2.06976 2.71337 2.06965 2.06997 2.07999 2.00638 2.19681 2.11382 2.08222 2.08714 2.06989 2.16280 2.05049 2.05421 2.08733 2.14165 2.06935 2.06992 2.14391 2.10094 2.09628 2.08596 2.09354 1.99685 2.19280 2.12981 2.07329 2.08009 2.11835 2.05622 2.10861 2.11497 2.06235 2.10586 2.11879 2.08926 2.07513 2.09704 2.07650 2.10965 2.11412 2.06930 2.09977 2.10768 2.07135 2.10415 2.10703 2.08327 2.09289 2.07966 2.10324 2.10028 2.10436 2.09378 2.08504 2.10003 2.09824 2.08492 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14158 0.00000 -0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000550 0.000112 0.003107 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.937249e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 8 3 4 8 9 10 7 12 6 8 13 9 15 11 14 20 11 21 22 16 23 18 24 17 25 19 26 17 27 28 19 29 30 1.4192 1.4648 1.4752 1.4098 1.4102 1.4504 1.4448 1.4303 1.4511 1.4207 1.4366 1.4183 1.438 1.4505 1.426 1.0965 1.3747 1.0961 1.0963 1.4051 1.0891 1.3938 1.0934 1.4015 1.0967 1.393 1.0964 1.4198 1.0956 1.0953 1.4363 1.0952 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 9 2 2 7 6 6 8 5 5 9 4 4 11 1 1 2 3 3 6 3 3 11 7 7 10 4 4 16 5 5 18 7 7 17 6 6 19 12 12 17 14 14 16 13 13 19 15 15 18 2 2 2 3 3 3 4 4 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 8 8 9 10 10 7 12 12 8 13 13 9 15 15 11 14 14 2 5 5 6 20 20 11 21 21 10 22 22 16 23 23 18 24 24 17 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 119.1939 114.9625 125.8436 121.1163 119.2793 119.6044 118.5859 123.9051 117.509 117.6883 119.5964 122.7153 118.5613 118.5802 122.8585 120.376 120.0898 119.5343 119.9192 114.4394 125.6413 122.0302 118.7796 119.1902 121.379 117.7385 120.8825 121.1859 118.0955 120.7186 121.3848 119.6585 118.9567 120.1517 118.9271 120.9211 121.1373 118.5076 120.3551 120.7729 118.6273 120.5998 120.7282 119.3556 119.9162 119.1509 120.5201 120.329 120.573 119.9768 119.4502 120.3258 120.2285 119.4457 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 9 9 2 2 12 12 2 2 7 7 8 8 13 13 6 6 13 13 6 6 8 8 5 5 15 15 5 5 9 9 4 4 14 14 4 4 11 11 3 3 21 21 4 4 23 23 5 5 24 24 7 7 25 25 6 6 26 26 12 12 27 27 13 13 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 9 10 9 10 7 12 7 12 1 5 1 5 6 20 6 20 11 21 11 21 11 14 11 14 16 23 16 23 9 15 9 15 1 2 1 2 18 24 18 24 3 20 3 20 19 26 19 26 10 22 10 22 17 25 17 25 7 22 7 22 17 27 17 27 19 29 19 29 16 28 16 28 18 30 18 30 14 28 14 28 15 30 15 180.0004 0.0003 0.0002 -180.0 -0.0001 -180.0003 180.0002 0.0 180.0005 -0.0008 0.0003 -180.001 0.0001 -179.9999 180.0003 0.0003 -0.0003 180.0 -180.0005 -0.0002 -0.0001 180.0 180.0001 0.0002 -180.0005 0.0003 -0.0007 180.0001 -0.0005 179.9998 -180.0004 -0.0002 -180.0004 0.0009 -0.0004 180.0008 0.0006 -180.0001 180.0007 -0.0001 0.0 180.0 -180.0003 -0.0003 0.0 180.0002 -179.9998 0.0005 0.0001 -179.9999 180.0 -0.0001 0.0003 -180.0002 180.0005 -0.0001 0.0001 180.0001 -180.0002 -0.0002 0.0006 180.0007 -180.0002 -0.0001 -0.0009 -180.0003 -180.0001 0.0005 -0.0004 -180.0006 180.0002 0.0 -0.0002 180.0003 -180.0005 0.0 0.0 -179.9999 179.9998 0.0 0.0007 180.0002 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.1910031999999 AuxInfo=1/0/N:17,19,16,18,14,15,12,13,11,10,9,7,6,3,4,5,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;s5;s4;s1s2s5;s3s6;s3;s7s10;s4;s5;s7;s6;s12;s14s16;s13;s15s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400048 0.000000 3.655229 1.416453 0.000000 2.914471 1.440994 2.464398 0.000000 2.336637 2.483131 2.820197 3.820458 0.000000 3.624720 2.864709 2.451702 4.305118 1.406423 0.000000 4.329180 2.467452 2.824565 1.419463 4.949171 5.125000 0.000000 1.342016 1.418565 2.412625 2.526902 1.408066 2.427165 3.795950 0.000000 4.110967 2.452324 1.405924 3.759165 2.418059 1.401288 4.230159 2.770108 0.000000 4.831923 2.436169 1.397445 2.816887 4.217283 3.715661 2.423672 3.702366 2.420460 0.000000 5.099459 2.819631 2.426055 2.437614 5.092787 4.876978 1.396498 4.235900 3.701467 1.390810 0.000000 2.749743 2.526484 3.792223 1.417773 4.442521 5.257200 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2.412084 8.859036 1.394629 8.647344 9.367339 1.390889 0.000000 5.201472 3.434291 2.160637 4.623905 3.403556 2.152467 4.843622 3.860703 1.090597 2.639793 4.028083 5.923393 4.574317 6.219700 2.677620 7.088126 7.214991 4.838884 4.067014 0.000000 5.788513 3.428770 2.165813 3.905142 4.848679 4.058127 3.396447 4.577127 2.659002 1.088604 2.135018 5.319659 6.229673 4.553967 4.985755 6.118455 5.802530 6.861152 6.332669 2.409529 0.000000 6.175471 3.907771 3.398958 3.430789 6.142300 5.820480 2.165331 5.323137 4.555643 2.135904 1.088518 4.577689 7.532530 2.659305 7.006183 4.828225 4.047670 8.471864 8.243038 4.686111 2.426809 0.000000 2.050314 2.824284 4.224365 2.199098 4.143579 5.194422 3.422071 2.790198 5.205591 4.937346 4.622105 1.083237 4.781247 3.851461 6.500841 2.102004 3.356795 6.173835 6.914741 6.237326 6.018806 5.564309 0.000000 2.433228 4.129338 4.876544 5.127460 2.173070 3.418544 6.474373 2.713410 4.587020 6.259744 6.937075 5.179273 1.087915 7.562443 3.870407 6.494662 7.575280 2.139431 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13091 0.86137 1.02204 0.91195 1.42391 1.13736 1.38788 0.48046 0.32438 0.49365 1.17422 0.81368 0.74561 0.46674 0.92262 0.92150 0.81165 -0.05512 -0.00513 0.24209 1.17425 0.81371 0.75712 0.38632 0.94898 0.92594 0.78194 -0.14220 -0.41949 0.20117 1.17427 0.81372 0.75112 0.43773 0.91407 0.93394 0.78880 -0.14117 -0.09904 0.21196 1.17420 0.81372 0.75274 0.41510 0.92393 0.94194 0.80932 -0.07604 -0.14677 0.23107 1.17426 0.81371 0.75801 0.38687 0.94688 0.92925 0.78159 -0.10171 -0.38807 0.19622 1.17426 0.81375 0.75884 0.38336 0.93897 0.93619 0.78001 -0.20819 -0.23288 0.20123 1.17436 0.81365 0.77315 0.31632 0.97260 0.70374 0.85686 0.06587 0.05759 0.19072 1.17429 0.81385 0.74433 0.61045 0.92532 0.93990 0.77578 0.30592 0.23113 0.25190 1.17431 0.81392 0.74874 0.56955 0.93576 0.94168 0.76381 0.15732 0.17715 0.24917 1.17433 0.81392 0.75031 0.56716 0.94500 0.93570 0.75611 0.22358 0.09652 0.24786 1.17434 0.81396 0.75180 0.55872 0.94339 0.94027 0.74707 0.06954 0.13784 0.23878 1.17432 0.81400 0.75069 0.53984 0.92438 0.95227 0.75777 0.04278 0.20094 0.23981 1.17434 0.81396 0.75188 0.55199 0.92787 0.94329 0.76262 0.09621 0.17761 0.24895 1.17433 0.81396 0.75212 0.54618 0.92325 0.94816 0.76144 0.06803 0.21296 0.24607 1.17436 0.81405 0.75425 0.51951 0.92898 0.94496 0.75585 -0.00067 0.13113 0.24406 1.17436 0.81408 0.75497 0.52107 0.94882 0.93009 0.75353 0.14540 -0.03349 0.23832 1.17437 0.81410 0.75447 0.51987 0.93734 0.93511 0.75685 0.07168 0.04250 0.24127 1.17437 0.81409 0.75505 0.51976 0.94884 0.92546 0.75451 0.14827 -0.03664 0.24229 0.51878 0.23145 0.51985 0.23044 0.51966 0.23733 0.51881 0.20932 0.51764 0.21633 0.52012 0.23545 0.51990 0.22939 0.52034 0.24444 0.52105 0.24370 0.52018 0.24118 0.52037 0.24299 -0.2817 -1.1203 0.0007 1.1551 -89.0571 -96.2510 -115.5098 0.1749 0.0016 0.0016 11.2156 4.0216 -15.2372 0.1749 0.0016 0.0016 -6.4991 -8.2018 -0.0025 1.7032 4.3314 0.0147 -0.7846 3.9756 0.0034 -0.0022 -4734.8811 -1293.4334 -126.8493 -11.2363 0.0495 5.1461 0.0044 0.0000 -0.0105 -1001.9731 -1045.9566 -285.7755 0.0180 0.0028 -3.4748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.1910031999999 AuxInfo=1/0/N:17,19,16,18,14,15,12,13,11,10,9,7,6,3,4,5,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;s5;s4;s1s2s5;s3s6;s3;s7s10;s4;s5;s7;s6;s12;s14s16;s13;s15s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.448981 0.000000 3.745422 1.464787 0.000000 2.981704 1.475214 2.535718 0.000000 2.387661 2.517983 2.861103 3.891518 0.000000 3.719513 2.919825 2.474223 4.393753 1.451117 0.000000 4.420005 2.510608 2.880987 1.444756 5.026261 5.204241 0.000000 1.419187 1.409800 2.424078 2.568949 1.420721 2.457664 3.842836 0.000000 4.206830 2.503812 1.410166 3.835569 2.466862 1.418330 4.290726 2.789400 0.000000 4.960224 2.515404 1.450382 2.893772 4.311380 3.789025 2.461455 3.759748 2.472437 0.000000 5.219881 2.884429 2.463673 2.512113 5.171879 4.936346 1.450513 4.288353 3.735533 1.374677 0.000000 2.809319 2.564338 3.873671 1.430260 4.519563 5.358407 2.458013 3.098898 5.064408 4.321385 3.795952 0.000000 2.785551 3.828247 4.297641 5.075677 1.436582 2.495731 6.326219 2.507663 3.779256 5.747849 6.583002 5.424727 0.000000 5.358806 3.822101 4.306587 2.487308 6.329138 6.609986 1.426022 5.050931 5.715908 3.748411 2.485317 2.820534 7.558556 0.000000 4.871450 4.357337 3.802381 5.831642 2.483976 1.438010 6.610992 3.766966 2.508534 4.980554 6.226539 6.765711 2.848586 8.025588 0.000000 4.133390 3.845158 5.006261 2.472510 5.923087 6.714930 2.830531 4.502396 6.297349 5.142923 4.280830 1.405138 6.813590 2.432818 8.135464 0.000000 5.257795 4.349764 5.192006 2.875485 6.714197 7.263972 2.462611 5.326787 6.582114 4.922623 3.777803 2.455443 7.777414 1.401460 8.701831 1.419843 0.000000 4.179272 4.971032 5.134591 6.318684 2.453168 2.853937 7.479203 3.768175 4.271587 6.548089 7.550082 6.780271 1.393824 8.775729 2.454336 8.177396 9.090287 0.000000 5.053039 5.187654 4.935394 6.641026 2.845963 2.461306 7.603870 4.265817 3.772493 6.224675 7.397567 7.364431 2.458091 8.983818 1.392985 8.766796 9.504756 1.436296 0.000000 5.303327 3.488539 2.163278 4.698294 3.462205 2.175081 4.896482 3.885816 1.096509 2.671468 4.043127 6.010283 4.665851 6.290939 2.744797 7.169502 7.299747 4.921683 4.130233 0.000000 5.900387 3.495485 2.187433 3.989714 4.909837 4.086468 3.462179 4.610351 2.669473 1.096086 2.153584 5.417458 6.320915 4.637356 5.048359 6.211314 5.895527 6.935935 6.389976 2.398259 0.000000 6.295321 3.980479 3.462812 3.489350 6.240253 5.906820 2.191713 5.384580 4.622979 2.152035 1.096290 4.648735 7.660036 2.683736 7.131509 4.881765 4.082664 8.589728 8.358611 4.741387 2.497286 0.000000 2.049574 2.805897 4.254857 2.184834 4.162457 5.241520 3.451745 2.805489 5.241393 4.991965 4.688370 1.089137 4.818505 3.909421 6.572298 2.154647 3.433456 6.208338 6.973839 6.274959 6.073596 5.618112 0.000000 2.429507 4.152859 4.925750 5.179874 2.186015 3.480878 6.543871 2.743660 4.649892 6.358620 7.021748 5.233015 1.093351 7.650766 3.941919 6.561438 7.670426 2.168948 3.456081 5.613022 7.052845 8.116592 4.449143 0.000000 6.407291 4.684101 4.908325 3.471295 7.200755 7.323665 2.174641 5.991638 6.287106 4.052683 2.681111 3.917123 8.488748 1.096682 8.702437 3.433407 2.172608 9.653783 9.750674 6.709220 4.753466 2.411409 5.006073 8.650511 0.000000 5.846590 4.994577 4.148116 6.439162 3.473473 2.186490 7.028078 4.640557 2.742427 5.091121 6.425240 7.506431 3.944983 8.454049 1.096403 8.835170 9.265186 3.454016 2.167346 2.521471 4.919325 7.218912 7.427758 5.038307 9.022088 0.000000 4.514434 4.725845 5.984731 3.457562 6.566076 7.502726 3.926066 5.162244 7.220092 6.215049 5.376381 2.164246 7.287994 3.426496 8.893878 1.095552 2.183519 8.677308 9.403283 8.140531 7.291005 5.959173 2.469514 6.881258 4.341945 9.662865 0.000000 6.253097 5.444987 6.256572 3.970719 7.798538 8.358453 3.456382 6.403271 7.654624 5.887241 4.657285 3.446330 8.833550 2.173175 9.796189 2.187706 1.095252 10.159667 10.596679 8.340288 6.806942 4.772755 4.333255 8.679152 2.511892 10.349771 2.519298 0.000000 4.828878 5.944792 6.205070 7.232076 3.448168 3.949064 8.454112 4.663145 5.366817 7.628411 8.598897 7.556943 2.160506 9.711066 3.438187 8.932081 9.932069 1.095238 2.193026 5.999556 8.030848 9.649914 6.878043 2.502909 10.624365 4.349527 9.336985 10.981935 0.000000 6.118453 6.260463 5.915660 7.721104 3.941237 3.456092 8.646701 5.361210 4.666827 7.139109 8.363905 8.459822 3.441217 10.038675 2.162569 9.862085 10.589415 2.193108 1.095398 4.843584 7.194885 9.288167 8.060235 4.351373 10.778261 2.502576 10.495282 11.682433 2.513284 0.000000 0.9432245 0.2474469 0.1960221 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8341 LenP2D= 27961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.02D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.091391508694 -791.180770364870 -0.089378856176 -791.258420028114 -0.077649663245 -790.762777604700 0.495642423415 -791.292320024186 -0.529542419486 -791.343815349264 -0.051495325078 -791.345074469089 -0.001259119825 -791.345159763165 -0.000085294077 -791.345219790467 -0.000060027302 -791.345222787249 -0.000002996782 -791.345044511175 0.000178276075 -791.345044609329 -0.000000098154 -791.345044605653 0.000000003676 -791.345044875981 -0.000000270328 -791.345044897745 -0.000000021764 -791.345044898544 -0.000000000799 -791.345044898726 -0.000000000182 -791.345044898729 -0.000000000003 -791.345044899 18 7.885924203875e+02 -4.398978367287e+03 1.541401091618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10828713e-01 -4.40749458e-01 2.57802501e-04 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 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008935860 0.048616070 0.000002485 -0.008448785 0.032333661 0.000023829 -0.033310500 -0.006415753 -0.000002469 0.005477978 0.017387558 -0.000030009 0.009712259 0.020914260 0.000000901 0.005138761 -0.024227644 -0.000005193 0.012016467 0.011211325 0.000008034 0.002471283 -0.051949653 -0.000029841 0.003744369 -0.008454348 0.000007302 0.041837066 -0.022272405 0.000007446 -0.027944058 -0.039217560 -0.000010055 0.000286636 0.014059425 0.000022964 -0.018655075 0.019234039 0.000036059 0.014565894 0.002617596 0.000012563 -0.026067911 -0.001982591 -0.000002850 -0.011670736 0.012107820 -0.000006664 0.018597946 -0.012223644 0.000002480 0.011001934 0.026634653 -0.000032385 -0.005249167 -0.029834799 0.000012069 0.000081758 -0.003838174 -0.000001736 -0.004678876 -0.003381522 -0.000001484 0.005463616 -0.001729179 0.000001947 -0.006719129 -0.000249411 -0.000004578 0.003696951 0.003314451 -0.000005680 0.000591536 -0.006408781 -0.000006522 0.001378915 -0.005872034 -0.000000648 0.000678991 0.006144444 -0.000002453 0.006894620 0.000681377 -0.000000551 -0.003742836 0.005055936 0.000003630 -0.006085768 -0.002255119 0.000001408 0.051949653 0.014358534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.364156393429 -791.364214153808 -0.000057760379 -791.364203720030 0.000010433778 -791.364217198465 -0.000013478436 -791.364062854845 0.000154343620 -791.364062889788 -0.000000034943 -791.364063003411 -0.000000113623 -791.364063161823 -0.000000158412 -791.364063183166 -0.000000021343 -791.364063183301 -0.000000000136 -791.364063183374 -0.000000000073 -791.364063183376 -0.000000000002 -791.364063183 12 7.873080362148e+02 -4.356000304937e+03 1.520712412241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.279765 -9.992767 -9.935758 -9.929939 -9.929537 -9.928152 -9.927816 -9.921836 -9.915329 -9.914800 -9.914583 -9.913982 -9.912903 -9.912628 -9.912404 -9.909803 -9.909045 -9.907862 -9.903714 -1.107490 -0.814805 -0.792625 -0.762231 -0.731884 -0.714162 -0.699913 -0.681920 -0.662825 -0.645590 -0.591891 -0.577929 -0.558046 -0.546374 -0.540971 -0.506798 -0.482930 -0.473322 -0.457098 -0.444959 -0.428358 -0.425681 -0.414414 -0.401465 -0.397855 -0.390182 -0.384554 -0.377448 -0.365896 -0.355372 -0.355114 -0.342336 -0.341002 -0.335510 -0.319897 -0.308347 -0.308064 -0.300562 -0.286388 -0.274633 -0.263571 -0.247519 -0.230913 -0.207133 -0.184752 -0.093629 -0.070593 -0.043544 -0.029333 -0.006931 0.013736 0.041659 0.056995 0.096244 0.102407 0.107760 0.110021 0.110583 0.124677 0.125773 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1.467401 1.491353 1.949948 22.227918 22.429636 22.470080 22.509098 22.562900 22.575232 22.581044 22.605392 22.631553 22.674872 22.688099 22.702199 22.737009 22.757697 22.765248 22.780889 22.784565 22.801310 52.991387 37.167661 15.954768 15.953045 15.953434 15.952331 15.953024 15.954103 15.953504 15.955166 15.954665 15.955454 15.954976 15.953055 15.952565 15.954124 15.955190 15.954371 15.955404 15.953873 3.668921 1.521336 1.489367 1.513123 1.604798 1.658613 1.619693 1.642037 1.671858 1.726938 1.568661 1.571565 1.507972 1.540212 1.618314 1.605975 1.361484 1.353276 1.638290 1.539972 1.491568 1.474630 1.374751 1.884764 1.385954 1.394586 1.383908 1.327285 1.432252 1.383480 1.490399 1.082223 1.486288 2.452980 1.456557 1.459069 1.006182 1.573026 1.869128 1.292123 1.218428 1.183130 1.177003 1.240403 1.370784 1.455545 1.439689 1.461623 1.463478 1.512201 1.573624 2.782665 1.672341 1.171725 1.213184 1.167675 1.759950 1.264980 1.212403 1.135741 1.131885 1.190743 1.851453 1.338869 1.260065 1.435916 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57.407287 57.406087 57.397377 57.403230 57.408850 57.406873 57.411521 57.402223 57.403207 57.407400 57.401574 57.400494 57.389345 57.383667 57.395910 57.376835 135.434222 7.873080362148D+02 PT1319.300S 2017-08-31T06:18:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.173908 -0.037870 0.572245 0.214604 0.160787 0.502999 0.454445 0.075134 -0.772871 -0.531409 -0.510485 -0.375715 -0.396801 -0.448725 -0.446497 -0.266489 -0.247154 -0.247552 -0.246004 0.249761 0.249704 0.243008 0.271871 0.266035 0.244432 0.250710 0.235214 0.235245 0.238647 0.236637 0.00000 -9.92815 -9.92782 -9.92184 -9.91533 -9.91480 -9.91458 -9.91398 -9.91290 -9.91263 -9.91240 -9.90980 -9.90904 -9.90786 -9.90371 -1.10749 -0.81481 -0.79262 -0.76223 -0.73188 -0.71416 -0.69991 -0.68192 -0.66282 -0.64559 -0.59189 -0.57793 -0.55805 -0.54637 -0.54097 -0.50680 -0.48293 -0.47332 -0.45710 -0.44496 -0.42836 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.27977 -9.99277 -9.93576 -9.92994 -9.92954 -9.92815 -9.92782 -9.92184 -9.91533 -9.91480 -9.91458 -9.91398 -9.91290 -9.91263 -9.91240 -9.90980 -9.90904 -9.90786 -9.90371 -1.10749 -0.81481 -0.79262 -0.76223 -0.73188 -0.71416 -0.69991 -0.68192 -0.66282 -0.64559 -0.59189 -0.57793 -0.55805 -0.54637 -0.54097 -0.50680 -0.48293 -0.47332 -0.45710 -0.44496 -0.42836 -0.42568 -0.41441 -0.40147 -0.39786 -0.39018 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13097 0.86134 1.02355 0.92133 1.41666 1.11087 1.39158 0.49199 0.35574 0.50814 1.17429 0.81374 0.74307 0.50937 0.91281 0.90445 0.80287 -0.07496 -0.05038 0.24180 1.17435 0.81379 0.75205 0.45826 0.93359 0.89949 0.77208 -0.12722 -0.41904 0.20909 1.17434 0.81377 0.74865 0.48097 0.89306 0.92501 0.78242 -0.13923 -0.12704 0.21861 1.17429 0.81379 0.74957 0.46816 0.90954 0.92254 0.79805 -0.08382 -0.16549 0.23347 1.17434 0.81378 0.75370 0.44972 0.93065 0.90842 0.77231 -0.09850 -0.39872 0.20473 1.17435 0.81381 0.75420 0.45469 0.92402 0.91305 0.76894 -0.19953 -0.22784 0.20929 1.17448 0.81361 0.77087 0.39595 0.96220 0.67165 0.85541 0.06784 0.04508 0.20299 1.17432 0.81388 0.74419 0.61460 0.91929 0.93604 0.77412 0.33504 0.22453 0.25588 1.17436 0.81395 0.74926 0.57563 0.93032 0.92678 0.76287 0.15978 0.16429 0.25135 1.17437 0.81395 0.75072 0.56968 0.94492 0.91611 0.75468 0.20256 0.09656 0.24909 1.17437 0.81397 0.75239 0.56986 0.94045 0.93242 0.74334 0.07495 0.13999 0.23838 1.17437 0.81403 0.75186 0.54763 0.91679 0.94416 0.75414 0.05122 0.19150 0.24001 1.17437 0.81399 0.75173 0.56359 0.91777 0.93810 0.75925 0.09459 0.17061 0.25346 1.17437 0.81399 0.75214 0.55691 0.91074 0.94371 0.75910 0.07638 0.20050 0.24957 1.17441 0.81409 0.75402 0.53508 0.91888 0.93545 0.75081 -0.00814 0.12655 0.24790 1.17441 0.81413 0.75430 0.53929 0.94000 0.91730 0.74935 0.14082 -0.02206 0.24267 1.17441 0.81414 0.75415 0.53736 0.93308 0.91905 0.75128 0.06584 0.04181 0.24556 1.17441 0.81413 0.75467 0.53680 0.94315 0.91016 0.75004 0.14053 -0.03249 0.24539 0.51535 0.23562 0.51603 0.23907 0.51563 0.24747 0.51414 0.20661 0.51358 0.21739 0.51638 0.24382 0.51565 0.23734 0.51588 0.25485 0.51604 0.25338 0.51569 0.25192 0.51572 0.25414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.212164 0.022954 0.533550 0.229435 0.179899 0.489573 0.415009 0.039932 -0.791896 -0.508585 -0.472637 -0.380116 -0.385688 -0.437464 -0.437408 -0.249054 -0.250200 -0.236664 -0.236799 0.249033 0.244905 0.236903 0.279250 0.269031 0.239799 0.247012 0.229272 0.230586 0.232392 0.230139 0.00000 -1.31193293e-01 -5.83527230e-01 -1.17535215e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3335 -1.4832 0.0000 1.5202 -87.4223 -96.4308 -116.5670 0.2678 0.0002 0.0005 12.7178 3.7092 -16.4270 0.2678 0.0002 0.0005 -7.7995 -12.1191 -0.0122 1.4598 4.4212 -0.0031 -0.8561 3.7088 -0.0039 0.0004 -4831.1375 -1344.1901 -129.0452 -14.1646 -0.0073 5.3915 -0.0112 -0.0165 -0.0182 -1027.2845 -1083.3361 -297.2983 0.0021 -0.0032 -3.9112 0 -791.3640632 8.484E-9 2.186E-4 9.4553656,2.7577016,-12.2130672,0.1991345,0.0001328,0.0003538 C01 [X(C18H11F1)] -0.1311933 -0.5835272 -0.0000118 @ -0.000202216 0.000114157 0.000000464 0.000319627 -0.000259848 0.000000157 0.000750065 -0.000043769 0.000000032 -0.000229991 -0.000258980 -0.000000500 -0.000079032 -0.000022838 0.000000326 -0.000185268 0.000355550 -0.000000300 -0.000266215 -0.000243290 0.000000000 -0.000370219 -0.000025526 -0.000001931 -0.000152390 -0.000159698 0.000000429 -0.000911964 0.000241866 -0.000000240 0.000647361 0.000580938 0.000000057 -0.000077419 -0.000009849 0.000001138 0.000456126 -0.000139130 0.000001370 -0.000010442 -0.000177651 0.000000653 0.000519515 -0.000309178 0.000000186 0.000094923 0.000048113 -0.000000203 -0.000098005 0.000045361 -0.000000063 -0.000278944 -0.000350905 -0.000001411 -0.000098771 0.000494247 0.000000989 -0.000020802 0.000038442 -0.000000089 0.000185206 -0.000007345 0.000000109 -0.000138172 -0.000082091 0.000000005 0.000201385 -0.000007377 -0.000000197 -0.000106709 0.000034653 -0.000000135 0.000077084 0.000118194 -0.000000179 -0.000094412 0.000084082 -0.000000260 0.000010661 -0.000028204 -0.000000204 0.000026587 -0.000018276 -0.000000137 0.000025028 0.000009694 0.000000058 0.000007401 -0.000021342 -0.000000125 235.1910031999999 AuxInfo=1/0/N:17,19,16,18,14,15,12,13,11,10,9,7,6,3,4,5,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;s5;s4;s1s2s5;s3s6;s3;s7s10;s4;s5;s7;s6;s12;s14s16;s13;s15s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000157063 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C18H11F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 235.1910031999999 0 1 AuxInfo=1/0/N:17,19,16,18,14,15,12,13,11,10,9,7,6,3,4,5,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;s5;s4;s1s2s5;s3s6;s3;s7s10;s4;s5;s7;s6;s12;s14s16;s13;s15s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4547.inp" -scrdir="/scratch/" chk=000157063-Freq.chk nprocshared=12 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 000157063 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 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000912 0.000219 0.003360 0.001006 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.700120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.6158444338 212 500 212 64 64 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.1910031999999 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2.458014 3.098899 5.064409 4.321385 3.795952 0.000000 2.785551 3.828247 4.297641 5.075677 1.436583 2.495731 6.326219 2.507663 3.779256 5.747849 6.583002 5.424728 0.000000 5.358805 3.822101 4.306588 2.487307 6.329137 6.609986 1.426023 5.050931 5.715908 3.748411 2.485317 2.820534 7.558556 0.000000 4.871449 4.357337 3.802381 5.831642 2.483976 1.438010 6.610991 3.766966 2.508534 4.980554 6.226538 6.765711 2.848586 8.025588 0.000000 4.133390 3.845158 5.006261 2.472510 5.923086 6.714930 2.830531 4.502396 6.297349 5.142922 4.280830 1.405138 6.813591 2.432817 8.135463 0.000000 5.257795 4.349764 5.192006 2.875485 6.714197 7.263972 2.462612 5.326787 6.582114 4.922622 3.777802 2.455443 7.777414 1.401459 8.701831 1.419843 0.000000 4.179272 4.971032 5.134590 6.318684 2.453168 2.853936 7.479202 3.768174 4.271587 6.548088 7.550081 6.780271 1.393823 8.775728 2.454336 8.177395 9.090287 0.000000 5.053039 5.187654 4.935393 6.641026 2.845964 2.461306 7.603870 4.265817 3.772493 6.224675 7.397566 7.364432 2.458090 8.983818 1.392985 8.766796 9.504756 1.436296 0.000000 5.303327 3.488540 2.163278 4.698295 3.462205 2.175082 4.896481 3.885817 1.096509 2.671468 4.043127 6.010283 4.665852 6.290939 2.744798 7.169502 7.299747 4.921683 4.130232 0.000000 5.900387 3.495486 2.187434 3.989714 4.909837 4.086468 3.462178 4.610351 2.669473 1.096087 2.153584 5.417458 6.320915 4.637356 5.048359 6.211314 5.895527 6.935934 6.389976 2.398259 0.000000 6.295321 3.980480 3.462813 3.489351 6.240253 5.906821 2.191713 5.384581 4.622979 2.152035 1.096291 4.648736 7.660036 2.683736 7.131509 4.881765 4.082664 8.589728 8.358612 4.741388 2.497286 0.000000 2.049574 2.805896 4.254857 2.184834 4.162457 5.241520 3.451745 2.805489 5.241393 4.991964 4.688369 1.089136 4.818506 3.909420 6.572298 2.154646 3.433455 6.208339 6.973839 6.274959 6.073596 5.618112 0.000000 2.429507 4.152859 4.925749 5.179874 2.186015 3.480878 6.543870 2.743660 4.649892 6.358620 7.021747 5.233015 1.093352 7.650765 3.941918 6.561437 7.670425 2.168948 3.456081 5.613022 7.052846 8.116592 4.449143 0.000000 6.407291 4.684102 4.908326 3.471295 7.200756 7.323666 2.174641 5.991639 6.287106 4.052683 2.681111 3.917124 8.488749 1.096683 8.702437 3.433407 2.172608 9.653783 9.750675 6.709221 4.753466 2.411408 5.006073 8.650511 0.000000 5.846589 4.994576 4.148115 6.439162 3.473474 2.186490 7.028077 4.640557 2.742427 5.091120 6.425239 7.506431 3.944982 8.454049 1.096403 8.835170 9.265186 3.454016 2.167346 2.521470 4.919325 7.218912 7.427758 5.038307 9.022088 0.000000 4.514434 4.725845 5.984731 3.457562 6.566076 7.502726 3.926067 5.162244 7.220093 6.215048 5.376381 2.164246 7.287994 3.426496 8.893878 1.095552 2.183520 8.677307 9.403283 8.140531 7.291005 5.959173 2.469513 6.881257 4.341946 9.662865 0.000000 6.253098 5.444988 6.256573 3.970720 7.798538 8.358453 3.456383 6.403271 7.654625 5.887241 4.657286 3.446330 8.833551 2.173175 9.796189 2.187706 1.095253 10.159667 10.596679 8.340289 6.806942 4.772755 4.333255 8.679152 2.511892 10.349771 2.519298 0.000000 4.828878 5.944792 6.205069 7.232076 3.448168 3.949063 8.454112 4.663145 5.366817 7.628411 8.598897 7.556943 2.160506 9.711066 3.438186 8.932081 9.932069 1.095238 2.193026 5.999556 8.030848 9.649914 6.878044 2.502909 10.624366 4.349527 9.336985 10.981936 0.000000 6.118454 6.260464 5.915659 7.721105 3.941238 3.456092 8.646701 5.361210 4.666827 7.139109 8.363905 8.459822 3.441217 10.038675 2.162570 9.862085 10.589415 2.193108 1.095399 4.843584 7.194885 9.288167 8.060236 4.351374 10.778262 2.502576 10.495283 11.682433 2.513284 0.000000 C18H11F C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.1910031999999 AuxInfo=1/0/N:17,19,16,18,14,15,12,13,11,10,9,7,6,3,4,5,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;s5;s4;s1s2s5;s3s6;s3;s7s10;s4;s5;s7;s6;s12;s14s16;s13;s15s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9432246 0.2474469 0.1960222 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= 9316 NPrTT= 48637 LenC2= 8341 LenP2D= 27961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.02D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.143917208396 -791.193697832805 -0.049780624409 -791.287988810290 -0.094290977484 -791.031335914558 0.256652895731 -791.343152263828 -0.311816349270 -791.362348809300 -0.019196545471 -791.364025325310 -0.001676516011 -791.364205880727 -0.000180555416 -791.364213066253 -0.000007185527 -791.364217121421 -0.000004055168 -791.364062681928 0.000154439492 -791.364062899012 -0.000000217083 -791.364062779002 0.000000120010 -791.364062979277 -0.000000200275 -791.364062985358 -0.000000006081 -791.364062985909 -0.000000000552 -791.364062986021 -0.000000000112 -791.364062986024 -0.000000000003 -791.364062986 18 7.873080393029e+02 -4.356000421518e+03 1.520712474795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259883629. IVT= 157606 IEndB= 157606 NGot= 2818572288 MDV= 2563520352 LenX= 2563520352 LenY= 2563474967 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735060. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 1.45D+03 2.33D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 1.74D+02 2.72D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 1.81D+00 1.54D-01. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 5.82D-04 2.21D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 1.43D-07 3.45D-05. 18 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 2.52D-11 6.55D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 6.57D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.226 -2.674 207.817 -0.002 0.003 72.243 819.794 -9.741 497.238 -0.004 0.010 109.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1803.400S 2017-08-31T06:22:50.000+02:00 -24.27977 -9.99277 -9.93576 -9.92994 -9.92954 -9.92815 -9.92782 -9.92184 -9.91533 -9.91480 -9.91458 -9.91398 -9.91290 -9.91263 -9.91240 -9.90980 -9.90904 -9.90786 -9.90371 -1.10749 -0.81481 -0.79262 -0.76223 -0.73188 -0.71416 -0.69991 -0.68192 -0.66282 -0.64559 -0.59189 -0.57793 -0.55805 -0.54637 -0.54097 -0.50680 -0.48293 -0.47332 -0.45710 -0.44496 -0.42836 -0.42568 -0.41441 -0.40147 -0.39786 -0.39018 -0.38455 -0.37745 -0.36590 -0.35537 -0.35511 -0.34234 -0.34100 -0.33551 -0.31990 -0.30835 -0.30806 -0.30056 -0.28639 -0.27463 -0.26357 -0.24752 -0.23091 -0.20713 -0.18475 -0.09363 -0.07059 -0.04354 -0.02933 -0.00693 0.01374 0.04166 0.05699 0.09624 0.10241 0.10776 0.11002 0.11058 0.12468 0.12577 0.13223 0.13712 0.14875 0.14983 0.15985 0.17337 0.18542 0.19995 0.20704 0.21184 0.21359 0.22217 0.22929 0.23471 0.24138 0.24549 0.24915 0.25814 0.26966 0.27296 0.28485 0.28544 0.29473 0.29732 0.30915 0.31137 0.32350 0.33429 0.33471 0.33858 0.34223 0.34927 0.35522 0.36023 0.36155 0.36726 0.37033 0.37486 0.37853 0.38382 0.38418 0.38483 0.39130 0.39798 0.39962 0.40837 0.41583 0.42311 0.42842 0.43244 0.44855 0.45593 0.46844 0.48407 0.48772 0.49096 0.49453 0.50260 0.52748 0.52877 0.54408 0.54701 0.56326 0.57149 0.60158 0.60342 0.60871 0.61296 0.62807 0.63419 0.65345 0.66693 0.69212 0.69984 0.72220 0.73540 0.77869 0.79088 0.82892 0.84109 0.87983 0.89325 0.90937 0.92893 0.93126 0.93714 0.93960 0.95085 0.98796 0.99201 0.99763 1.00473 1.01092 1.04185 1.05332 1.08458 1.09819 1.13000 1.15323 1.16123 1.18155 1.19500 1.20407 1.22947 1.24581 1.26091 1.27537 1.30891 1.38311 1.39283 1.42432 1.46740 1.49135 1.94995 22.22792 22.42964 22.47008 22.50910 22.56290 22.57523 22.58104 22.60539 22.63155 22.67487 22.68810 22.70220 22.73701 22.75770 22.76525 22.78089 22.78456 22.80131 52.99139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.212164 0.022952 0.533550 0.229435 0.179900 0.489574 0.415011 0.039934 -0.791896 -0.508584 -0.472638 -0.380114 -0.385689 -0.437464 -0.437409 -0.249054 -0.250200 -0.236664 -0.236800 0.249034 0.244905 0.236903 0.279250 0.269031 0.239798 0.247012 0.229272 0.230586 0.232392 0.230139 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 16 17 18 19 F C C C C C C C C C C C C C C C C C C -0.212164 0.022952 0.533550 0.229435 0.179900 0.489574 0.415011 0.039934 -0.542862 -0.263680 -0.235735 -0.100864 -0.116658 -0.197666 -0.190397 -0.019782 -0.019615 -0.004272 -0.006661 0.00000 -1.31407997e-01 5.83480807e-01 1.14971435e-05 3.86226281e+02 -2.67404009e+00 2.07817289e+02 -1.69226536e-03 3.34931602e-03 7.22432953e+01 -0.0009 -0.0004 0.0010 6.7692 7.5706 17.0372 53.1355 70.1830 128.5568 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0893 70.1782 128.5554 162.6910 170.8979 208.8372 272.4585 284.9952 309.6652 325.7646 349.4667 405.9014 430.5449 440.4776 499.6473 513.5438 527.2825 527.8321 534.5342 563.3468 594.0078 615.9020 629.5270 665.9914 700.0750 751.6881 757.0164 767.2289 775.9546 783.1793 818.1324 829.6510 863.0007 868.8818 890.8114 896.3431 925.4665 962.9038 971.7023 987.3201 987.7344 994.4468 995.7067 1009.0604 1023.6205 1052.8938 1106.9615 1137.4026 1162.6275 1173.4122 1180.4333 1200.6580 1230.8803 1242.6087 1261.9859 1293.7617 1308.8346 1339.8107 1379.1583 1399.2345 1408.6062 1414.6341 1435.1363 1443.3744 1452.1734 1480.1893 1504.1100 1554.8260 1564.3879 1593.8937 1614.3524 1631.1347 1639.8957 3119.7318 3122.0987 3124.9389 3128.3613 3137.4054 3139.7991 3145.7114 3158.0145 3160.1510 3175.0952 3217.9039 6.5133 4.2515 4.6804 4.8629 5.2889 4.5712 4.3239 6.7316 10.3600 4.5620 5.8685 3.2703 3.1864 5.8736 7.1275 3.4257 7.8357 3.3641 6.5664 3.1333 6.6688 3.7523 6.3805 6.3047 3.4664 5.9999 1.2388 1.3105 3.1920 5.7980 2.3289 1.5221 4.9292 1.4364 1.6696 6.0641 1.8747 1.3885 1.3924 1.3969 5.5669 1.3310 1.3630 7.3387 2.2934 2.2030 2.3230 1.6701 1.3133 1.0864 1.1164 1.2655 2.0130 1.7771 1.9374 2.2939 1.9409 3.2663 5.0481 3.1991 2.3998 3.2517 3.2316 6.5177 2.3624 2.9477 3.4062 6.4174 7.6766 6.0324 6.0489 7.2186 7.0926 1.0864 1.0868 1.0869 1.0909 1.0907 1.0900 1.0988 1.0958 1.0989 1.0982 1.0925 0.0108 0.0123 0.0456 0.0758 0.0910 0.1175 0.1891 0.3221 0.5853 0.2852 0.4223 0.3175 0.3480 0.6714 1.0484 0.5323 1.2836 0.5522 1.1054 0.5859 1.3864 0.8386 1.4898 1.6476 1.0010 1.9974 0.4183 0.4545 1.1324 2.0953 0.9184 0.6173 2.1630 0.6389 0.7806 2.8706 0.9461 0.7585 0.7746 0.8023 3.2000 0.7755 0.7962 4.4026 1.4158 1.4389 1.6772 1.2730 1.0459 0.8813 0.9165 1.0749 1.7969 1.6167 1.8180 2.2623 1.9590 3.4545 5.6573 3.6903 2.8054 3.8339 3.9215 8.0002 2.9352 3.8051 4.5403 9.1406 11.0690 9.0294 9.2881 11.3157 11.2379 6.2299 6.2415 6.2534 6.2904 6.3254 6.3312 6.4063 6.4388 6.4658 6.5229 6.6651 1.3442 0.1065 0.5831 0.0177 0.9827 3.0985 0.2282 2.1472 1.4650 0.0447 0.3154 3.6052 0.0874 1.1978 0.8156 2.2850 3.5242 25.6665 1.0593 3.8625 7.0360 1.8987 4.7111 0.3052 2.2600 0.9037 0.1294 130.2972 12.6261 2.1242 16.1296 9.2749 0.7194 18.2267 4.8223 0.1752 41.1813 6.2161 11.3341 0.2767 17.0722 0.0130 0.1260 23.9546 8.7882 4.6117 2.1302 1.9378 0.7296 0.7750 1.6271 3.5223 1.1445 20.1945 17.9670 8.8875 3.8681 33.9018 1.4794 6.3368 2.2770 2.3303 4.2811 0.5193 3.3467 13.4581 11.7858 0.0116 3.8500 2.7954 2.1050 5.3742 5.2653 0.0785 4.3263 0.1279 6.5699 13.8200 13.2798 36.8670 31.1652 40.5069 22.0071 6.3968 9 6 6 6 6 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