Gaussian 09 GINC-KIMIK2024 CBGUSER 000289149 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,4,5,3,2,6,1/E:(3,4)/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s2;s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29207.inp" -scrdir="/scratch/" chk=000289149.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000289149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 6 20 4 5 6 9 4 5 7 10 11 12 13 14 8 15 8 16 17 18 19 1.443 0.9725 1.5558 1.5567 1.5416 1.0936 1.5577 1.5599 1.5379 1.0935 1.0934 1.0926 1.0911 1.0938 1.5504 1.1113 1.547 1.1053 1.1052 1.1089 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 6 4 4 4 5 5 7 2 2 2 3 3 11 2 2 2 3 3 13 1 1 1 2 2 8 3 3 3 8 8 16 6 6 6 7 7 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 20 5 6 9 6 9 9 5 7 10 7 10 10 3 11 12 11 12 12 3 13 14 13 14 14 2 8 15 8 15 15 8 16 17 16 17 17 7 18 19 18 19 19 110.901 88.5038 109.66 117.4587 106.9872 118.7784 112.8249 88.3235 109.532 117.2455 108.9278 116.9737 113.2308 86.1208 114.1139 116.0363 114.4512 117.0543 108.0312 86.0118 116.9707 114.0308 116.6013 114.2641 107.9419 104.6865 109.9121 107.4823 112.458 110.841 111.1485 111.8337 109.4689 109.8185 110.0195 109.3542 106.1873 114.1774 107.8656 109.9829 108.7389 109.5808 106.1663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 1 1 1 2 2 2 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2601 LenP2D= 9882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.51D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00786 0.00974 0.01449 0.01977 0.02342 0.02686 0.02778 0.03275 0.03824 0.04430 0.04477 0.04585 0.04812 0.04908 0.05106 0.05283 0.05395 0.05899 0.06474 0.06607 0.06905 0.07853 0.08015 0.08427 0.08634 0.09473 0.09972 0.10787 0.10923 0.13927 0.16703 0.19534 0.20874 0.23350 0.24222 0.24424 0.26259 0.27340 0.28172 0.30154 0.32483 0.32834 0.33114 0.33204 0.33371 0.34265 0.34345 0.34407 0.34419 0.34630 0.34956 0.41860 0.52793 RFO step: Lambda=-3.70078297D-07. 1 2 3 0.00133242 0.00000213 0.00000000 0.00000629 0.00000594 0.00000594 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.79835 1.87311 2.96921 2.96809 2.90871 2.08105 2.97774 2.96842 2.92749 2.08419 2.08607 2.08344 2.08940 2.08643 2.94040 2.10348 2.95075 2.09419 2.09221 2.09106 2.09253 1.89817 1.51876 1.94189 2.07463 1.88815 2.07828 1.92595 1.51593 1.92797 2.06546 1.90172 2.05690 1.95275 1.50745 1.93915 2.06181 1.94543 2.07357 1.90785 1.51075 2.05799 1.94976 2.05019 1.95874 1.90958 1.86774 1.93446 1.90184 1.93567 1.89351 1.92897 1.93072 1.89842 1.93001 1.93776 1.90168 1.86433 1.97862 1.84937 1.93630 1.89596 1.93263 1.86510 3.13931 1.02664 -1.09973 0.47046 -1.47778 2.58063 -1.42082 2.91412 0.68934 2.59630 0.64805 -1.57672 -0.47196 -2.55606 1.49294 1.47258 -0.61153 -2.84571 -2.59452 1.60456 -0.62962 -1.59568 0.51622 2.63789 3.04760 -1.12369 0.99798 0.74611 2.85801 -1.30351 -0.47048 1.47153 -2.56986 1.43327 -2.90791 -0.66612 -2.56717 -0.62516 1.61663 0.47057 2.56188 -1.48550 -1.45926 0.63205 2.86786 2.57506 -1.61682 0.61899 -0.54719 -2.67987 1.56122 1.08997 -1.04271 -3.08480 -2.88774 1.26277 -0.77933 2.61378 0.53601 -1.48205 0.54174 -1.53603 2.72910 -1.55900 2.64642 0.62836 -0.52329 1.52750 -2.71262 1.58618 -2.64622 -0.60315 -2.64846 -0.59767 1.44540 -0.00018 0.00015 -0.00005 -0.00002 0.00009 0.00001 -0.00004 -0.00004 0.00006 0.00001 0.00007 0.00006 0.00010 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00004 0.00005 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00014 -0.00002 -0.00005 0.00005 0.00013 -0.00002 0.00001 -0.00009 0.00012 -0.00004 -0.00004 -0.00011 -0.00013 -0.00002 -0.00038 -0.00004 -0.00022 -0.00002 -0.00002 -0.00002 -0.00001 0.00011 -0.00015 0.00009 -0.00005 -0.00001 0.00005 0.00005 -0.00013 0.00014 0.00003 -0.00014 0.00007 0.00000 -0.00001 -0.00034 0.00033 -0.00028 0.00023 0.00002 -0.00001 0.00013 -0.00009 0.00013 -0.00025 0.00005 0.00021 -0.00010 -0.00006 -0.00016 0.00000 0.00011 -0.00014 -0.00010 0.00023 -0.00004 0.00005 0.00001 -0.00043 -0.00004 0.00022 0.00004 0.00021 0.00000 -0.00023 -0.00011 -0.00014 0.00028 0.00061 0.00061 0.00034 0.00067 0.00068 0.00022 0.00055 0.00056 -0.00029 -0.00047 -0.00057 -0.00025 -0.00043 -0.00053 -0.00015 -0.00032 -0.00043 -0.00111 -0.00119 -0.00115 -0.00096 -0.00104 -0.00101 -0.00106 -0.00114 -0.00110 -0.00030 -0.00070 -0.00073 -0.00048 -0.00088 -0.00092 -0.00031 -0.00071 -0.00075 0.00028 0.00046 0.00041 0.00019 0.00036 0.00031 0.00026 0.00043 0.00038 0.00142 0.00162 0.00154 0.00127 0.00148 0.00139 0.00125 0.00145 0.00137 0.00228 0.00250 0.00241 0.00219 0.00240 0.00231 0.00222 0.00244 0.00235 -0.00229 -0.00257 -0.00242 -0.00254 -0.00281 -0.00267 -0.00252 -0.00280 -0.00265 -0.00055 0.00019 -0.00017 0.00008 0.00042 0.00000 -0.00001 0.00006 0.00029 0.00004 0.00028 0.00025 0.00034 0.00008 -0.00022 0.00005 -0.00035 0.00016 -0.00005 0.00017 0.00021 -0.00002 -0.00005 0.00007 0.00017 0.00041 -0.00006 -0.00042 -0.00009 0.00039 -0.00016 -0.00020 -0.00004 0.00008 -0.00008 0.00005 -0.00008 0.00010 0.00022 -0.00017 -0.00018 -0.00036 0.00059 -0.00050 0.00048 0.00000 0.00020 0.00000 -0.00035 -0.00015 0.00012 0.00018 -0.00005 0.00023 -0.00014 0.00058 -0.00047 -0.00015 -0.00001 0.00012 0.00020 -0.00025 0.00009 -0.00017 -0.00483 -0.00477 -0.00476 0.00039 0.00030 0.00058 -0.00004 -0.00013 0.00014 0.00034 0.00025 0.00053 -0.00038 0.00038 0.00013 -0.00029 0.00047 0.00022 -0.00054 0.00023 -0.00003 0.00027 0.00031 0.00052 0.00013 0.00017 0.00037 0.00020 0.00024 0.00044 -0.00039 -0.00036 -0.00030 -0.00061 -0.00058 -0.00052 -0.00026 -0.00022 -0.00017 0.00035 -0.00027 -0.00026 -0.00001 -0.00063 -0.00063 0.00010 -0.00052 -0.00051 0.00095 0.00011 0.00023 0.00091 0.00008 0.00020 0.00076 -0.00008 0.00004 0.00046 0.00070 0.00074 0.00031 0.00054 0.00058 0.00014 0.00038 0.00041 -0.00092 -0.00095 -0.00126 -0.00028 -0.00031 -0.00061 -0.00041 -0.00044 -0.00074 -0.00040 0.00017 -0.00022 0.00014 0.00055 -0.00002 0.00000 -0.00003 0.00041 0.00000 0.00023 0.00014 0.00020 0.00006 -0.00060 0.00002 -0.00057 0.00013 -0.00007 0.00015 0.00020 0.00008 -0.00020 0.00015 0.00012 0.00040 -0.00001 -0.00036 -0.00021 0.00051 -0.00013 -0.00034 0.00003 0.00008 -0.00008 -0.00029 0.00024 -0.00017 0.00044 -0.00015 -0.00019 -0.00023 0.00051 -0.00037 0.00023 0.00005 0.00042 -0.00009 -0.00041 -0.00033 0.00012 0.00030 -0.00023 0.00014 0.00010 0.00055 -0.00041 -0.00014 -0.00048 0.00009 0.00043 -0.00020 0.00032 -0.00018 -0.00506 -0.00487 -0.00490 0.00066 0.00091 0.00119 0.00030 0.00055 0.00083 0.00056 0.00081 0.00109 -0.00067 -0.00008 -0.00045 -0.00055 0.00004 -0.00032 -0.00069 -0.00009 -0.00046 -0.00083 -0.00087 -0.00064 -0.00083 -0.00087 -0.00064 -0.00085 -0.00090 -0.00066 -0.00069 -0.00105 -0.00103 -0.00110 -0.00146 -0.00144 -0.00057 -0.00093 -0.00091 0.00064 0.00018 0.00014 0.00019 -0.00027 -0.00031 0.00037 -0.00009 -0.00013 0.00237 0.00173 0.00177 0.00218 0.00155 0.00158 0.00200 0.00137 0.00140 0.00274 0.00320 0.00315 0.00249 0.00295 0.00289 0.00236 0.00282 0.00276 -0.00321 -0.00352 -0.00367 -0.00282 -0.00313 -0.00328 -0.00292 -0.00323 -0.00338 2.79795 1.87328 2.96900 2.96823 2.90926 2.08103 2.97773 2.96839 2.92790 2.08419 2.08631 2.08358 2.08960 2.08649 2.93980 2.10350 2.95018 2.09433 2.09215 2.09121 2.09273 1.89825 1.51856 1.94204 2.07475 1.88854 2.07827 1.92559 1.51572 1.92848 2.06532 1.90138 2.05693 1.95283 1.50736 1.93886 2.06205 1.94526 2.07401 1.90770 1.51056 2.05776 1.95027 2.04981 1.95898 1.90963 1.86817 1.93437 1.90143 1.93534 1.89363 1.92926 1.93049 1.89856 1.93011 1.93831 1.90126 1.86418 1.97814 1.84947 1.93673 1.89576 1.93295 1.86492 3.13425 1.02178 -1.10464 0.47113 -1.47687 2.58181 -1.42052 2.91467 0.69017 2.59686 0.64886 -1.57564 -0.47263 -2.55614 1.49249 1.47203 -0.61148 -2.84603 -2.59521 1.60447 -0.63008 -1.59651 0.51535 2.63725 3.04677 -1.12456 0.99734 0.74526 2.85711 -1.30417 -0.47118 1.47047 -2.57090 1.43216 -2.90937 -0.66756 -2.56775 -0.62610 1.61572 0.47121 2.56206 -1.48536 -1.45907 0.63178 2.86755 2.57543 -1.61690 0.61886 -0.54483 -2.67813 1.56299 1.09215 -1.04116 -3.08322 -2.88574 1.26414 -0.77792 2.61652 0.53922 -1.47890 0.54422 -1.53308 2.73199 -1.55664 2.64924 0.63112 -0.52650 1.52398 -2.71629 1.58336 -2.64934 -0.60643 -2.65139 -0.60090 1.44201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000032 0.005881 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.338491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 6 20 4 5 6 9 4 5 7 10 11 12 13 14 8 15 8 16 17 18 19 1.4808 0.9912 1.5712 1.5706 1.5392 1.1012 1.5757 1.5708 1.5492 1.1029 1.1039 1.1025 1.1057 1.1041 1.556 1.1131 1.5615 1.1082 1.1072 1.1065 1.1073 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 4 4 4 5 5 6 4 4 4 5 5 7 2 2 2 3 3 11 2 2 2 3 3 13 1 1 1 2 2 8 3 3 3 8 8 16 6 6 6 7 7 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 20 5 6 9 6 9 9 5 7 10 7 10 10 3 11 12 11 12 12 3 13 14 13 14 14 2 8 15 8 15 15 8 16 17 16 17 17 7 18 19 18 19 19 108.7571 87.0184 111.2618 118.8676 108.1829 119.0768 110.3487 86.8563 110.4643 118.3419 108.9607 117.8516 111.8843 86.3703 111.1049 118.1332 111.4651 118.8067 109.3117 86.5598 117.914 111.713 117.4671 112.2277 109.4111 107.0139 110.8365 108.9673 110.9057 108.4903 110.5218 110.6221 108.7714 110.5813 111.0254 108.958 106.8181 113.3665 105.9614 110.9419 108.6304 110.7316 106.8622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 20 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 1 1 1 2 2 2 15 15 15 3 3 3 16 16 16 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 8 15 3 11 12 3 11 12 3 11 12 3 13 14 3 13 14 3 13 14 1 8 15 1 8 15 1 8 15 2 11 12 2 11 12 2 11 12 2 13 14 2 13 14 2 13 14 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 179.8689 58.8223 -63.0102 26.9555 -84.6706 147.859 -81.407 166.9668 39.4965 148.7569 37.1307 -90.3396 -27.041 -146.4515 85.5391 84.3727 -35.0378 -163.0472 -148.655 91.9345 -36.0748 -91.4255 29.5773 151.14 174.6146 -64.3826 57.1801 42.749 163.7518 -74.6856 -26.9567 84.3124 -147.2424 82.1201 -166.6109 -38.1657 -147.0882 -35.8192 92.6261 26.9618 146.7848 -85.1127 -83.6094 36.2136 164.3162 147.5402 -92.6367 35.4658 -31.3518 -153.5452 89.4513 62.4506 -59.7428 -176.7463 -165.4553 72.3513 -44.6522 149.7585 30.7113 -84.915 31.0391 -88.008 156.3657 -89.324 151.6288 36.0025 -29.9823 87.5195 -155.4215 90.8812 -151.617 -34.5581 -151.7457 -34.2439 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,2,6,1/E:(3,4)/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s2;s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.363573 0.000000 3.894529 2.125762 0.000000 3.101293 1.555782 1.557660 0.000000 3.728365 1.556727 1.559888 2.171954 0.000000 1.442977 1.541552 2.797925 2.531919 2.490383 0.000000 3.717466 2.822585 1.537853 2.528450 2.520817 2.600299 0.000000 2.451488 2.570239 2.554951 2.794447 2.971578 1.550400 1.546991 0.000000 2.555736 1.093570 3.114416 2.277143 2.293128 2.209111 3.915833 3.526221 0.000000 4.958314 3.102245 1.093522 2.276330 2.275182 3.891276 2.210748 3.520225 3.982683 0.000000 3.913357 2.237407 2.243166 1.093411 2.698736 3.495423 3.490420 3.887745 2.563692 2.560969 0.000000 2.876486 2.259738 2.273358 1.092576 3.131746 2.697414 2.696153 2.685196 2.918789 2.948149 1.768851 0.000000 4.025360 2.270402 2.268945 3.132708 1.091136 2.638619 2.678353 3.017621 2.953467 2.934298 3.773748 3.968221 0.000000 4.565040 2.237583 2.243239 2.696016 1.093848 3.457080 3.482634 4.053660 2.581553 2.557138 2.799238 3.771722 1.767039 0.000000 2.068959 2.197795 3.494053 3.483486 2.778332 1.111287 3.229723 2.209507 2.618937 4.550643 4.379989 3.787715 2.523165 3.673949 0.000000 4.473834 3.497076 2.172512 3.464196 2.785965 3.199706 1.105320 2.187615 4.560451 2.599197 4.360648 3.776297 2.545107 3.680625 3.502043 0.000000 4.320018 3.674330 2.176924 2.973990 3.489390 3.449958 1.105214 2.178974 4.746409 2.491596 3.833782 2.832705 3.749871 4.357226 4.193878 1.767583 0.000000 2.425894 3.128901 3.132369 2.994265 3.819780 2.165221 2.173695 1.108871 3.988144 4.013858 4.035278 2.461549 4.046045 4.851340 2.999991 2.999842 2.302511 0.000000 3.031662 3.443208 3.421465 3.868334 3.655372 2.188210 2.180047 1.102726 4.332900 4.316021 4.958054 3.781400 3.377995 4.745667 2.356233 2.328971 2.745647 1.768194 0.000000 0.972493 3.242553 4.580405 3.941252 4.474515 2.007282 4.106291 2.638816 3.483714 5.648350 4.815035 3.593888 4.608461 5.383087 2.356804 4.773111 4.631017 2.472085 2.908302 0.000000 3.2070028 2.0636547 1.6615959 -9.88865 -9.87916 -9.87533 -0.92799 -0.78699 -0.68215 -0.64779 -0.58787 -0.54672 -0.52353 -0.46312 -0.44829 -0.43868 -0.40357 -0.38551 -0.36196 -0.33784 -0.33321 -0.32653 -0.30331 -0.27911 -0.27432 -0.25284 -0.24815 -0.24054 -0.20630 0.04855 0.07942 0.09543 0.10112 0.11803 0.12230 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74401 -9.94126 -9.89215 -9.88938 -9.88913 -9.88865 -9.87916 -9.87533 -0.92799 -0.78699 -0.68215 -0.64779 -0.58787 -0.54672 -0.52353 -0.46312 -0.44829 -0.43868 -0.40357 -0.38551 -0.36196 -0.33784 -0.33321 -0.32653 -0.30331 -0.27911 -0.27432 -0.25284 -0.24815 -0.24054 -0.20630 0.04855 0.07942 0.09543 0.10112 0.11803 0.12230 0.13474 0.13764 0.14992 0.15967 0.16905 0.17358 0.19691 0.21754 0.22849 0.23341 0.23579 0.25189 0.26037 0.27091 0.27429 0.29954 0.30516 0.31205 0.32119 0.34351 0.35745 0.37963 0.39551 0.40506 0.42524 0.43167 0.44082 0.45922 0.46578 0.50327 0.51218 0.52296 0.52986 0.55120 0.57270 0.63841 0.74078 0.79034 0.81194 0.89805 0.93201 0.94427 0.97682 1.00112 1.01068 1.04192 1.07566 1.08886 1.12737 1.14114 1.18079 1.19145 1.20866 1.21959 1.28975 1.32180 1.38177 1.51244 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3.476979 2.752253 3.129302 1.108200 2.215398 4.503041 2.620126 4.354909 3.868701 2.519010 3.686455 3.265473 0.000000 4.515818 3.725695 2.198082 3.069367 3.514587 3.494920 1.107152 2.187979 4.812246 2.476372 3.949233 3.003245 3.792046 4.374998 4.113673 1.778731 0.000000 2.492650 2.983094 3.020691 2.800364 3.754096 2.143011 2.183252 1.106544 3.824857 3.895946 3.864585 2.302936 4.114857 4.737461 3.038925 3.070181 2.356845 0.000000 2.978958 3.480913 3.485835 3.867603 3.822381 2.208832 2.210993 1.107321 4.347837 4.372420 4.965416 3.785241 3.676736 4.924834 2.428343 2.430125 2.692262 1.778045 0.000000 0.991210 3.297325 4.687222 4.100858 4.532276 2.029607 4.179467 2.668189 3.487777 5.768803 5.000939 3.860417 4.672078 5.429516 2.400768 4.740763 4.783576 2.623647 2.780271 0.000000 3.2159211 1.9804388 1.5972668 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2600 LenP2D= 9846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.71D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.453414900286 -348.493476631362 -0.040061731076 -348.652717307496 -0.159240676134 -348.653488246347 -0.000770938851 -348.655886738126 -0.002398491779 -348.655906853107 -0.000020114981 -348.655912845361 -0.000005992254 -348.655848515606 0.000064329755 -348.655848758391 -0.000000242785 -348.655848753359 0.000000005032 -348.655848783681 -0.000000030322 -348.655848784040 -0.000000000359 -348.655848784134 -0.000000000094 -348.655848784130 0.000000000005 -348.655848784 14 3.471749185651e+02 -1.623764009877e+03 5.221929765319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15923778. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.81388100e-02 6.25327520e-01 -3.58762973e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010019422 -0.017121611 0.015535460 -0.001177201 0.001692557 -0.005818061 0.005252103 0.001784380 -0.000182541 -0.003484309 0.002695762 0.002395791 0.001592127 -0.001159382 0.001158747 0.001143314 -0.006561810 -0.000787682 0.009179652 0.006645215 -0.000568663 -0.001434889 0.004990402 -0.000349752 -0.006045917 -0.002179121 -0.002374500 0.005783827 0.003826254 0.000871275 0.004424943 -0.005956436 -0.001429308 -0.003573397 0.002951205 0.005843804 -0.001745583 0.004572400 -0.008690818 0.003984571 -0.005580527 0.002651491 0.006671341 -0.000129610 -0.003384642 0.002452190 -0.000438538 -0.001500505 0.000359732 0.000907756 0.001225965 0.000119099 -0.003939131 -0.001135502 -0.001647862 0.002194812 -0.001257978 -0.011834317 0.010805426 -0.002202581 0.017121611 0.005246465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -348.661090761283 -348.661111752300 -0.000020991017 -348.661111501965 0.000000250336 -348.661112039987 -0.000000538023 -348.661112050615 -0.000000010628 -348.661112054060 -0.000000003445 -348.661112054092 -0.000000000032 -348.661112054087 0.000000000004 -348.661112054 8 3.468493609533e+02 -1.615218466292e+03 5.180982013518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15923005. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -18.748693 -9.942581 -9.897934 -9.894197 -9.892716 -9.891153 -9.886950 -9.883582 -0.914845 -0.784011 -0.680159 -0.647890 -0.585125 -0.545667 -0.520865 -0.460054 -0.447640 -0.432778 -0.405660 -0.381671 -0.361798 -0.338612 -0.331013 -0.324213 -0.302192 -0.281095 -0.274611 -0.253692 -0.251980 -0.247712 -0.208019 0.042778 0.075778 0.092274 0.097424 0.119799 0.124312 0.132306 0.134636 0.147160 0.151014 0.163561 0.166355 0.181904 0.207804 0.214147 0.224115 0.230684 0.244009 0.254547 0.261468 0.263835 0.298110 0.302884 0.309860 0.316768 0.339659 0.355934 0.375315 0.388556 0.397939 0.425229 0.433124 0.437594 0.451551 0.456316 0.497716 0.505880 0.514288 0.526716 0.544902 0.599737 0.619011 0.730605 0.799397 0.814351 0.878406 0.915121 0.935674 0.983325 0.993678 1.009612 1.042958 1.069408 1.091131 1.110630 1.141929 1.170616 1.176543 1.199384 1.208962 1.306892 1.329340 1.360977 1.495729 1.736338 22.444969 22.565713 22.598198 22.637187 22.650307 22.671093 22.709372 41.533862 29.118400 15.960924 15.959355 15.957926 15.958558 15.957386 15.957316 15.957408 2.514561 1.332257 1.431195 1.566012 1.344414 1.386469 1.483113 1.234267 1.249918 1.093162 1.228053 1.021880 1.332637 1.235125 1.289858 1.067190 1.231368 1.346615 1.695809 1.390742 1.491709 1.462974 2.168081 1.438510 1.046685 1.214501 1.239348 1.174842 1.174601 1.322854 1.388246 1.257636 1.379041 1.404534 1.544489 1.331604 1.373765 1.284989 1.172798 1.326319 1.602705 1.444523 1.607631 1.399446 1.282051 1.292919 1.241709 1.427833 1.554285 1.635446 1.353957 1.751880 1.973524 2.020769 1.698498 1.506324 2.380674 2.309268 2.634561 2.452615 2.649553 2.000318 1.502144 1.461640 1.980517 2.189309 2.614690 2.570645 3.030283 3.040140 3.046278 2.965007 3.042059 3.033150 3.033066 2.764739 2.824345 2.729307 2.701480 2.754367 2.698751 2.760813 2.618092 2.757199 2.858811 2.787358 3.008032 4.896419 57.422090 57.413948 57.398289 57.385791 57.417094 57.386803 57.357131 105.847872 3.468493609533D+02 PT391.100S 2018-04-13T19:45:23.000+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 O C C C C C C C H H H H H H H H H H H H -0.439565 -0.152231 -0.134997 -0.506766 -0.507489 -0.098882 -0.440214 -0.490588 0.263328 0.239879 0.228884 0.224114 0.208455 0.225930 0.201392 0.197264 0.218445 0.229940 0.204697 0.328403 0.00000 -9.89115 -9.88695 -9.88358 -0.91485 -0.78401 -0.68016 -0.64789 -0.58512 -0.54567 -0.52086 -0.46005 -0.44764 -0.43278 -0.40566 -0.38167 -0.36180 -0.33861 -0.33101 -0.32421 -0.30219 -0.28110 -0.27461 -0.25369 -0.25198 -0.24771 -0.20802 0.04278 0.07578 0.09227 0.09742 0.11980 0.12431 0.13231 0.13464 0.14716 0.15101 0.16356 0.16635 0.18190 0.20780 0.21415 0.22411 0.23068 0.24401 0.25455 0.26147 0.26383 0.29811 0.30288 0.30986 0.31677 0.33966 0.35593 0.37531 0.38856 0.39794 0.42523 0.43312 0.43759 0.45155 0.45632 0.49772 0.50588 0.51429 0.52672 0.54490 0.59974 0.61901 0.73061 0.79940 0.81435 0.87841 0.91512 0.93567 0.98332 0.99368 1.00961 1.04296 1.06941 1.09113 1.11063 1.14193 1.17062 1.17654 1.19938 1.20896 1.30689 1.32934 1.36098 1.49573 1.73634 22.44497 22.56571 22.59820 22.63719 22.65031 22.67109 22.70937 41.53386 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 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 -18.74869 -9.94258 -9.89793 -9.89420 -9.89272 -9.89115 -9.88695 -9.88358 -0.91485 -0.78401 -0.68016 -0.64789 -0.58512 -0.54567 -0.52086 -0.46005 -0.44764 -0.43278 -0.40566 -0.38167 -0.36180 -0.33861 -0.33101 -0.32421 -0.30219 -0.28110 -0.27461 -0.25369 -0.25198 -0.24771 -0.20802 0.04278 0.07578 0.09227 0.09742 0.11980 0.12431 0.13231 0.13464 0.14716 0.15101 0.16356 0.16635 0.18190 0.20780 0.21415 0.22411 0.23068 0.24401 0.25455 0.26147 0.26383 0.29811 0.30288 0.30986 0.31677 0.33966 0.35593 0.37531 0.38856 0.39794 0.42523 0.43312 0.43759 0.45155 0.45632 0.49772 0.50588 0.51429 0.52672 0.54490 0.59974 0.61901 0.73061 0.79940 0.81435 0.87841 0.91512 0.93567 0.98332 0.99368 1.00961 1.04296 1.06941 1.09113 1.11063 1.14193 1.17062 1.17654 1.19938 1.20896 1.30689 1.32934 1.36098 1.49573 1.73634 22.44497 22.56571 22.59820 22.63719 22.65031 22.67109 22.70937 41.53386 0.58058 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.12580 0.02226 0.01795 0.02852 0.00005 -0.00167 0.01482 0.00061 -0.01318 -0.01132 -0.00865 0.00928 -0.02284 -0.01573 -0.00963 0.00020 0.01548 0.01747 0.02718 -0.00334 -0.02286 0.00311 0.00041 0.04980 0.00318 -0.00804 -0.00093 -0.00801 -0.01014 0.00745 -0.00391 0.01847 0.00469 -0.01572 -0.01482 0.00752 -0.01168 0.00709 0.00455 -0.01127 0.00592 -0.00123 0.00080 -0.01228 0.00409 0.00585 0.01240 -0.00145 0.00236 0.00481 -0.00008 -0.00281 -0.00757 0.00109 -0.00667 -0.00021 -0.00439 0.00907 0.00267 -0.00748 -0.00585 -0.01507 0.00600 -0.00244 0.01557 -0.01000 0.00142 0.02425 0.00618 -0.01380 -0.02777 0.03226 0.01463 0.01285 0.01036 0.00625 0.02155 -0.00617 0.01039 0.01343 0.01011 0.02070 -0.00374 -0.01062 -0.01792 0.00695 -0.02528 0.13782 -0.00287 0.00093 0.00007 0.00011 -0.00189 -0.00016 -0.00063 -1.73064 0.45928 0.00002 0.00000 0.00001 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97 98 99 100 101 102 103 104 1 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13238 0.85943 0.94656 0.92030 0.99228 1.17560 1.26189 0.24777 0.42967 0.48306 1.17437 0.81410 0.72943 0.56557 0.86307 0.90356 0.83386 -0.00190 0.23058 0.03215 1.17439 0.81417 0.72705 0.56742 0.90428 0.85002 0.83325 0.23395 -0.02503 0.05728 1.17434 0.81418 0.72521 0.65621 0.86960 0.88885 0.88152 0.16081 0.18378 0.14870 1.17435 0.81419 0.72459 0.64674 0.86255 0.89383 0.88336 0.14267 0.17362 0.18917 1.17451 0.81408 0.74409 0.55473 0.75540 0.88161 0.88431 0.04335 0.08083 0.14367 1.17432 0.81425 0.72408 0.62604 0.84726 0.88161 0.91892 0.08951 0.13507 0.20735 1.17430 0.81422 0.72390 0.63463 0.86513 0.87529 0.91747 0.13860 0.12127 0.21114 0.51820 0.22618 0.52100 0.24916 0.51450 0.26458 0.51618 0.26233 0.51584 0.27254 0.51439 0.26616 0.51852 0.29252 0.51472 0.28970 0.51511 0.26794 0.51115 0.26281 0.51522 0.29094 0.49131 0.17929 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.448934 -0.144792 -0.136771 -0.503190 -0.505071 -0.076580 -0.418417 -0.475949 0.255614 0.229839 0.220926 0.221497 0.211614 0.219451 0.188961 0.195576 0.216949 0.226040 0.193838 0.329400 0.00000 1.84278696e-01 6.29914500e-01 -3.54864418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4684 1.6011 -0.9020 1.8964 -48.3718 -49.3473 -49.7619 -5.1912 2.2900 0.4273 0.7885 -0.1870 -0.6015 -5.1912 2.2900 0.4273 -15.7476 -5.6099 -0.2340 1.7974 11.1499 -3.4349 -1.3680 1.1159 0.3785 -1.3118 -512.6962 -370.8188 -200.6337 -38.5713 12.4938 -3.7533 -1.1992 1.9766 -1.0955 -161.5754 -135.0799 -95.5653 2.2106 3.4991 -1.1603 0 -348.6611121 7.447E-9 7.067E-5 0.5862547,-0.1390182,-0.4472365,-3.8595494,1.7025465,0.3176898 C01 [X(C7H12O1)] 0.1842787 0.6299145 -0.3548644 @ 0.000186917 -0.000057135 -0.000153088 0.000152295 0.000127596 0.000081835 -0.000080219 -0.000018051 0.000029110 0.000025965 -0.000019606 -0.000101177 0.000074849 -0.000178813 0.000152049 -0.000136186 -0.000036051 0.000089016 -0.000060619 0.000001266 -0.000124896 0.000013140 -0.000022811 -0.000008132 -0.000036881 0.000008366 -0.000024943 0.000010704 -0.000009149 0.000012764 0.000025380 -0.000063610 0.000023188 -0.000048199 0.000020265 0.000045627 -0.000024331 0.000065069 -0.000067402 0.000022191 -0.000001711 -0.000007766 -0.000044929 -0.000021439 0.000001970 0.000031172 0.000023067 -0.000003986 -0.000036027 -0.000022009 0.000013120 0.000022202 0.000000607 0.000048404 -0.000027530 0.000046249 -0.000019442 -0.000069894 0.000157900 0.000013749 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,2,6,1/E:(3,4)/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s2;s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000289149 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,4,5,3,2,6,1/E:(3,4)/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s2;s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29651.inp" -scrdir="/scratch/" chk=000289149-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000263 0.000080 0.012295 0.002879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.653714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 401.6098014556 104 240 104 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,2,6,1/E:(3,4)/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s2;s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.428152 0.000000 4.034889 2.153671 0.000000 3.273481 1.571240 1.575749 0.000000 3.808376 1.570644 1.570821 2.163096 0.000000 1.480825 1.539224 2.824196 2.567497 2.518917 0.000000 3.833882 2.830784 1.549161 2.567064 2.539436 2.605101 0.000000 2.500629 2.549424 2.557737 2.766395 3.023896 1.555993 1.561471 0.000000 2.544029 1.101245 3.163707 2.313501 2.315347 2.181928 3.930057 3.492587 0.000000 5.117297 3.155364 1.102907 2.312891 2.302747 3.926201 2.211333 3.518484 4.071331 0.000000 4.096791 2.221823 2.230393 1.103903 2.604164 3.518797 3.524224 3.867530 2.580501 2.578156 0.000000 3.138918 2.306071 2.317919 1.102509 3.166348 2.805199 2.801827 2.708794 2.960634 2.980180 1.799753 0.000000 4.114898 2.305508 2.300461 3.161988 1.105660 2.711266 2.732668 3.166052 2.970992 2.956491 3.704892 4.065055 0.000000 4.619266 2.229138 2.235768 2.619919 1.104094 3.479821 3.504810 4.094625 2.589266 2.576970 2.590739 3.718673 1.803587 0.000000 2.122115 2.166790 3.410668 3.468096 2.703548 1.113114 3.112554 2.207825 2.604071 4.466701 4.339169 3.869536 2.459472 3.632788 0.000000 4.492853 3.443611 2.175524 3.476978 2.752253 3.129302 1.108199 2.215398 4.503041 2.620126 4.354909 3.868701 2.519011 3.686455 3.265473 0.000000 4.515818 3.725696 2.198082 3.069367 3.514587 3.494920 1.107152 2.187980 4.812246 2.476372 3.949234 3.003245 3.792047 4.374998 4.113673 1.778731 0.000000 2.492649 2.983094 3.020691 2.800365 3.754096 2.143011 2.183252 1.106544 3.824857 3.895946 3.864586 2.302937 4.114857 4.737461 3.038924 3.070181 2.356845 0.000000 2.978958 3.480914 3.485836 3.867603 3.822382 2.208832 2.210993 1.107322 4.347837 4.372421 4.965417 3.785241 3.676736 4.924835 2.428343 2.430125 2.692263 1.778045 0.000000 0.991209 3.297325 4.687221 4.100858 4.532276 2.029607 4.179467 2.668189 3.487777 5.768803 5.000939 3.860417 4.672077 5.429516 2.400767 4.740763 4.783576 2.623647 2.780271 0.000000 C7H12O 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,2,6,1/E:(3,4)/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s2;s3;s6s7;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.2159208 1.9804391 1.5972670 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= 2628 NPrTT= 13084 LenC2= 2600 LenP2D= 9846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.71D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.470575592019 -348.507962103825 -0.037386511807 -348.657576630938 -0.149614527113 -348.658430818587 -0.000854187649 -348.661201751091 -0.002770932504 -348.661223916240 -0.000022165150 -348.661230103129 -0.000006186889 -348.661125955109 0.000104148020 -348.661126129481 -0.000000174372 -348.661126128761 0.000000000720 -348.661126166219 -0.000000037457 -348.661126167190 -0.000000000971 -348.661126167264 -0.000000000075 -348.661126167264 0.000000000000 -348.661126167 14 3.468492987297e+02 -1.615218432675e+03 5.180982063221e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15923181. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15924366. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.59D-15 1.59D-09 XBig12= 6.60D+01 1.79D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 3.14D+00 3.85D-01. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 4.44D-03 6.53D-03. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 7.83D-07 8.86D-05. 27 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 3.68D-11 6.62D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 1.90D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 270 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.200 -1.505 72.360 -0.620 -0.544 66.815 119.686 0.114 112.622 -2.925 -2.297 112.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT459.100S 2018-04-13T19:47:27.000+02:00 -18.74869 -9.94258 -9.89794 -9.89420 -9.89272 -9.89116 -9.88695 -9.88358 -0.91484 -0.78401 -0.68016 -0.64789 -0.58512 -0.54567 -0.52086 -0.46006 -0.44764 -0.43278 -0.40566 -0.38167 -0.36180 -0.33861 -0.33101 -0.32421 -0.30219 -0.28110 -0.27461 -0.25369 -0.25198 -0.24771 -0.20802 0.04278 0.07578 0.09227 0.09742 0.11980 0.12431 0.13231 0.13463 0.14716 0.15101 0.16356 0.16635 0.18190 0.20780 0.21415 0.22412 0.23068 0.24401 0.25455 0.26147 0.26384 0.29811 0.30288 0.30986 0.31677 0.33966 0.35594 0.37531 0.38856 0.39794 0.42523 0.43311 0.43759 0.45155 0.45631 0.49772 0.50588 0.51429 0.52672 0.54490 0.59974 0.61900 0.73059 0.79940 0.81434 0.87841 0.91511 0.93567 0.98332 0.99368 1.00961 1.04296 1.06941 1.09113 1.11063 1.14193 1.17062 1.17654 1.19939 1.20896 1.30689 1.32934 1.36098 1.49573 1.73634 22.44497 22.56571 22.59820 22.63719 22.65031 22.67109 22.70937 41.53386 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 O C C C C C C C H H H H H H H H H H H H -0.448938 -0.144832 -0.136761 -0.503167 -0.505114 -0.076526 -0.418373 -0.476063 0.255627 0.229831 0.220910 0.221502 0.211622 0.219468 0.188968 0.195581 0.216944 0.226067 0.193854 0.329399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.119540 0.110795 0.093071 -0.060755 -0.074024 0.112442 -0.005848 -0.056142 0.00000 2.02252087e-01 6.24797738e-01 -3.54114205e-01 7.82000522e+01 -1.50458006e+00 7.23602037e+01 -6.19623772e-01 -5.43760565e-01 6.68153568e+01 -22.6368 -1.1662 -0.0008 -0.0007 -0.0004 27.5736 137.9915 230.5442 284.4580 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 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 137.9263 230.5390 284.4577 323.4935 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