Gaussian 09 GINC-KIMIK2072 CBGUSER 000291957 EM64L-G09RevD.01 27-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 116.0737 0 1 AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27773.inp" -scrdir="/scratch/" chk=000291957.chk nprocshared=4 mem=3GB #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 000291957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 3 7 5 23 4 5 10 6 11 12 8 13 7 14 15 16 17 9 18 19 20 21 22 1.4826 1.4827 1.4828 0.9821 1.5462 1.5535 1.1074 1.5634 1.1033 1.1026 1.5396 1.1065 1.5573 1.1037 1.1028 1.1094 1.1025 1.5422 1.1066 1.1125 1.1062 1.1048 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 4 4 5 3 3 3 6 6 11 2 2 2 3 3 8 4 4 4 7 7 14 1 1 1 6 6 16 5 5 5 9 9 18 8 8 8 20 20 21 1 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 9 9 9 9 9 9 7 23 4 5 10 5 10 10 6 11 12 11 12 12 3 8 13 8 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 106.6142 107.9205 104.9039 110.9326 105.4254 113.3259 112.8284 109.0821 104.6979 109.783 110.6714 110.4087 112.8343 108.4043 109.6444 111.7019 103.0084 112.425 109.6129 110.033 104.8828 111.3951 110.5653 110.9887 111.4415 107.6142 106.8705 109.6596 106.3453 111.2791 113.7411 108.7666 113.1646 107.9812 108.496 110.7029 110.0767 106.1433 110.9075 110.9256 111.1965 107.5931 107.7249 108.3486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 23 23 23 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 2 2 2 3 3 3 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 3 3 3 7 7 7 5 5 5 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 5 10 6 16 17 3 8 13 6 11 12 6 11 12 6 11 12 2 8 13 2 8 13 2 8 13 7 14 15 7 14 15 7 14 15 9 18 19 9 18 19 9 18 19 1 16 17 1 16 17 1 16 17 20 21 22 20 21 22 20 21 22 -35.8721 86.846 -155.2074 27.9495 -92.7842 149.7775 -72.811 52.4998 170.5568 29.3371 -89.1832 151.1919 -91.8195 149.6602 30.0353 143.5842 25.0638 -94.561 -176.201 58.9051 -63.8101 -58.5021 176.604 53.8888 68.0989 -56.795 -179.5102 -12.3517 107.792 -132.5963 105.7435 -134.1127 -14.501 -132.7781 -12.6343 106.9774 63.9381 -173.1645 -58.5311 -172.3051 -49.4077 65.2257 -49.8267 73.0707 -172.2959 -8.8818 110.8138 -125.9244 -129.2954 -9.5998 113.662 110.779 -129.5254 -6.2636 65.0474 -54.4563 -175.1047 -56.3291 -175.8327 63.5189 -173.3677 67.1286 -53.5197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3315 LenP2D= 11839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.34D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00229 0.00269 0.00298 0.00416 0.00608 0.02513 0.02920 0.03424 0.03966 0.04175 0.04597 0.04722 0.04972 0.05215 0.05284 0.05402 0.05471 0.05791 0.06371 0.06677 0.06768 0.07278 0.07502 0.07715 0.08367 0.09435 0.11091 0.11226 0.12245 0.15460 0.16002 0.16008 0.16023 0.17276 0.17842 0.18443 0.20928 0.21215 0.22028 0.25745 0.26262 0.27038 0.27916 0.28385 0.28703 0.32363 0.32651 0.32700 0.32864 0.33008 0.33065 0.33116 0.33143 0.33179 0.33307 0.33328 0.33374 0.33394 0.33484 0.34694 0.35736 0.50644 RFO step: Lambda=-3.03655103D-08. 1 2 3 0.00144514 0.00000251 0.00000000 0.00001144 0.00001132 0.00001132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82346 2.80702 2.80397 1.87525 2.92463 2.92846 2.09794 2.93216 2.08921 2.08319 2.90894 2.08904 2.91189 2.08829 2.08496 2.08535 2.09663 2.91470 2.08957 2.10260 2.09012 2.08785 2.08854 1.89696 1.88442 1.85293 1.89396 1.87177 1.97986 1.95710 1.90358 1.80350 1.92858 1.93683 1.92247 1.97981 1.89196 1.90840 1.94977 1.80498 1.96476 1.90678 1.92221 1.78133 1.92958 1.96776 1.93018 1.96487 1.88927 1.84448 1.87186 1.90572 1.99145 1.94008 1.90666 1.97290 1.88210 1.89462 1.93306 1.92129 1.85553 1.93455 1.93642 1.94058 1.87769 1.88107 1.89124 -0.07090 2.06300 -2.16612 -0.33858 -2.46950 1.74966 -1.28341 0.90327 2.97007 0.44573 -1.61046 2.57344 -1.63262 2.59438 0.49509 2.48454 0.42835 -1.67094 -3.11908 0.98612 -1.15515 -1.06442 3.04078 0.89951 1.13042 -1.04757 3.09435 -0.63535 1.41823 -2.74752 1.42511 -2.80450 -0.68707 -2.73394 -0.68036 1.43708 1.10163 -3.03866 -1.03523 -3.02642 -0.88354 1.11990 -0.89385 1.24904 -3.03071 0.60481 2.65698 -1.46064 -1.44833 0.60384 2.76940 2.71899 -1.51203 0.65353 1.13025 -0.95479 -3.06092 -0.98404 -3.06908 1.10798 -3.03103 1.16711 -0.93902 -0.00004 0.00006 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00026 0.00002 -0.00011 -0.00014 0.00008 -0.00004 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00015 0.00000 -0.00001 0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00021 0.00003 -0.00011 0.00051 -0.00034 -0.00001 0.00009 -0.00014 -0.00006 -0.00017 0.00009 0.00003 -0.00008 0.00018 -0.00002 0.00001 -0.00003 -0.00007 0.00015 -0.00004 0.00038 -0.00008 -0.00011 0.00011 -0.00017 -0.00011 0.00039 0.00023 -0.00047 -0.00031 0.00021 -0.00006 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00405 -0.00384 -0.00392 0.00437 0.00439 0.00459 -0.00008 -0.00018 -0.00023 0.00214 0.00222 0.00205 0.00159 0.00167 0.00150 0.00171 0.00180 0.00162 -0.00031 -0.00026 -0.00027 -0.00012 -0.00007 -0.00008 -0.00012 -0.00006 -0.00008 0.00044 0.00074 0.00046 0.00022 0.00052 0.00025 0.00042 0.00072 0.00044 0.00036 0.00037 0.00032 0.00029 0.00030 0.00025 0.00041 0.00042 0.00037 -0.00291 -0.00255 -0.00269 -0.00308 -0.00271 -0.00286 -0.00290 -0.00253 -0.00268 0.00007 0.00005 0.00007 0.00008 0.00006 0.00008 0.00010 0.00008 0.00009 -0.00009 0.00007 0.00001 0.00001 0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00008 -0.00003 -0.00001 -0.00009 0.00006 0.00002 0.00001 -0.00007 0.00001 -0.00002 -0.00005 0.00004 -0.00002 0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00006 -0.00011 0.00014 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00040 0.00040 0.00036 -0.00029 -0.00040 -0.00035 0.00004 0.00005 0.00002 -0.00035 -0.00032 -0.00030 -0.00039 -0.00035 -0.00034 -0.00024 -0.00020 -0.00019 -0.00015 -0.00018 -0.00018 -0.00011 -0.00014 -0.00013 -0.00021 -0.00024 -0.00024 0.00018 0.00018 0.00015 0.00020 0.00021 0.00018 0.00013 0.00013 0.00010 0.00009 0.00012 0.00009 0.00007 0.00010 0.00007 0.00011 0.00014 0.00011 0.00005 0.00004 0.00019 0.00009 0.00008 0.00023 0.00006 0.00005 0.00020 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00029 0.00033 0.00003 -0.00010 -0.00012 0.00012 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00011 -0.00001 0.00000 0.00004 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00029 0.00002 -0.00004 0.00052 -0.00026 -0.00005 0.00007 -0.00022 0.00003 -0.00015 0.00008 -0.00005 -0.00009 0.00016 -0.00006 0.00005 -0.00005 -0.00006 0.00019 -0.00007 0.00042 -0.00013 -0.00012 0.00013 -0.00017 -0.00011 0.00042 0.00015 -0.00059 -0.00019 0.00020 -0.00002 0.00004 -0.00003 -0.00002 0.00003 0.00003 -0.00006 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00364 -0.00344 -0.00357 0.00407 0.00398 0.00424 -0.00004 -0.00013 -0.00021 0.00179 0.00190 0.00174 0.00121 0.00132 0.00117 0.00148 0.00159 0.00144 -0.00047 -0.00045 -0.00046 -0.00022 -0.00020 -0.00020 -0.00033 -0.00031 -0.00031 0.00061 0.00092 0.00061 0.00042 0.00074 0.00042 0.00054 0.00085 0.00054 0.00045 0.00049 0.00040 0.00037 0.00041 0.00032 0.00052 0.00056 0.00047 -0.00286 -0.00250 -0.00251 -0.00299 -0.00263 -0.00264 -0.00283 -0.00247 -0.00248 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00008 0.00007 0.00009 2.82317 2.80735 2.80400 1.87515 2.92452 2.92858 2.09793 2.93219 2.08919 2.08318 2.90896 2.08905 2.91200 2.08829 2.08496 2.08539 2.09656 2.91469 2.08957 2.10260 2.09012 2.08786 2.08855 1.89725 1.88444 1.85289 1.89448 1.87151 1.97981 1.95717 1.90336 1.80353 1.92843 1.93691 1.92242 1.97973 1.89213 1.90834 1.94983 1.80493 1.96470 1.90697 1.92214 1.78174 1.92945 1.96764 1.93031 1.96471 1.88916 1.84490 1.87201 1.90512 1.99127 1.94029 1.90664 1.97294 1.88207 1.89459 1.93308 1.92132 1.85548 1.93458 1.93642 1.94060 1.87769 1.88105 1.89122 -0.07454 2.05956 -2.16969 -0.33451 -2.46551 1.75390 -1.28345 0.90315 2.96986 0.44752 -1.60856 2.57518 -1.63141 2.59570 0.49625 2.48602 0.42994 -1.66950 -3.11955 0.98567 -1.15561 -1.06464 3.04058 0.89930 1.13009 -1.04787 3.09403 -0.63474 1.41915 -2.74691 1.42553 -2.80376 -0.68664 -2.73340 -0.67951 1.43761 1.10209 -3.03817 -1.03483 -3.02606 -0.88313 1.12021 -0.89332 1.24961 -3.03024 0.60195 2.65448 -1.46315 -1.45132 0.60121 2.76676 2.71616 -1.51450 0.65105 1.13031 -0.95474 -3.06086 -0.98399 -3.06904 1.10803 -3.03095 1.16718 -0.93893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.007694 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.084677e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 3 7 5 23 4 5 10 6 11 12 8 13 7 14 15 16 17 9 18 19 20 21 22 1.4941 1.4854 1.4838 0.9923 1.5476 1.5497 1.1102 1.5516 1.1056 1.1024 1.5393 1.1055 1.5409 1.1051 1.1033 1.1035 1.1095 1.5424 1.1058 1.1126 1.106 1.1048 1.1052 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 5 1 1 1 4 4 5 3 3 3 6 6 11 2 2 2 3 3 8 4 4 4 7 7 14 1 1 1 6 6 16 5 5 5 9 9 18 8 8 8 20 20 21 1 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 9 9 9 9 9 9 7 23 4 5 10 5 10 10 6 11 12 11 12 12 3 8 13 8 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 108.6876 107.9693 106.1653 108.5161 107.2447 113.4375 112.1334 109.0669 103.3332 110.4995 110.972 110.1495 113.435 108.4016 109.3433 111.7137 103.4177 112.5725 109.2502 110.1346 102.0626 110.5571 112.7445 110.5914 112.5789 108.2469 105.6808 107.2497 109.1894 114.1018 111.1586 109.2436 113.039 107.8366 108.5535 110.756 110.082 106.3143 110.8416 110.9485 111.1872 107.584 107.7772 108.3602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 3 23 23 23 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 2 2 2 3 3 3 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 18 18 18 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 3 3 3 7 7 7 5 5 5 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 5 10 6 16 17 3 8 13 6 11 12 6 11 12 6 11 12 2 8 13 2 8 13 2 8 13 7 14 15 7 14 15 7 14 15 9 18 19 9 18 19 9 18 19 1 16 17 1 16 17 1 16 17 20 21 22 20 21 22 20 21 -4.062 118.2012 -124.1094 -19.3992 -141.4916 100.2482 -73.5341 51.7536 170.1725 25.5384 -92.2725 147.447 -93.5422 148.6468 28.3664 142.3535 24.5426 -95.7379 -178.71 56.5007 -66.185 -60.9869 174.2238 51.5381 64.7681 -60.0212 177.2931 -36.4027 81.2584 -157.4214 81.6527 -160.6862 -39.366 -156.643 -38.9818 82.3384 63.1189 -174.1027 -59.3146 -173.4013 -50.6228 64.1653 -51.2136 71.5648 -173.647 34.6531 152.234 -83.6887 -82.9834 34.5974 158.6747 155.7865 -86.6327 37.4447 64.7585 -54.7054 -175.3777 -56.3813 -175.8452 63.4825 -173.6654 66.8707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.793594 0.000000 1.482567 2.482065 0.000000 2.401659 2.998685 1.546212 0.000000 2.501381 1.482785 1.553461 2.589632 0.000000 2.442121 4.072385 2.462052 1.563411 3.316942 0.000000 1.482747 4.368952 2.377735 2.473884 3.155354 1.557299 0.000000 3.006423 2.501456 2.570660 3.956591 1.539586 4.573062 3.957876 0.000000 4.378910 3.074501 3.950841 5.154372 2.572301 5.645658 5.066999 1.542203 0.000000 2.073082 2.789695 1.107383 2.223889 2.182735 3.382545 3.279776 2.784484 4.262193 0.000000 2.895247 3.757139 2.182403 1.103319 3.477646 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4.189309 2.458593 2.761160 4.068805 1.789419 0.000000 2.096750 5.322761 3.270882 3.374167 4.028591 2.231796 1.103521 4.604204 5.680481 4.085450 3.899108 4.240826 3.745188 2.456546 2.786572 0.000000 2.126219 5.399386 3.008696 2.856735 4.324734 2.199893 1.109487 5.053092 6.409400 3.460823 2.845676 3.922960 4.414749 3.092562 2.455175 1.804376 0.000000 2.475076 3.432969 2.712859 4.145199 2.152905 4.417452 3.806544 1.105752 2.193280 3.030436 4.888568 4.595603 2.568153 4.354143 5.505539 3.968142 4.569683 0.000000 3.355447 2.737489 2.834790 4.291988 2.167379 5.120003 4.788880 1.112650 2.189859 2.620634 4.860289 4.531083 3.088166 5.200006 6.172672 5.272542 5.400168 1.775354 0.000000 4.451033 3.522937 4.262480 5.297776 2.875668 5.491141 5.429945 2.194586 1.106044 4.825263 6.285372 5.263837 2.622449 4.935817 6.552500 5.422381 6.428465 2.524403 3.111366 0.000000 4.966699 2.714893 4.280675 5.319729 2.798762 5.981925 6.109742 2.195036 1.104845 4.541584 6.180363 5.086211 3.021120 5.593374 7.027948 6.398485 7.003454 3.112465 2.586393 1.783917 0.000000 4.974128 4.035482 4.762153 6.085236 3.528727 6.545874 6.248817 2.198327 1.105209 4.941781 6.905335 6.149900 3.804829 6.226729 7.645837 6.355402 7.089912 2.574054 2.506470 1.786410 1.792045 0.000000 4.082969 0.992340 2.747996 3.474698 2.023585 4.734688 5.124713 2.613791 3.267798 2.616562 3.999345 3.148039 2.869760 4.790628 5.620924 5.867770 5.740110 3.599002 2.424117 3.980011 2.863233 4.057751 0.000000 2.8411887 0.9934783 0.8361125 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3305 LenP2D= 11780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.04D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.816784137104 -424.872390892054 -0.055606754950 -425.013270502415 -0.140879610361 -425.017610629390 -0.004340126974 -425.020904876535 -0.003294247146 -425.020917256722 -0.000012380187 -425.020925572470 -0.000008315748 -425.021069151685 -0.000143579215 -425.021069265393 -0.000000113708 -425.021069319322 -0.000000053930 -425.021069339291 -0.000000019969 -425.021069343760 -0.000000004468 -425.021069343797 -0.000000000038 -425.021069343815 -0.000000000017 -425.021069344 14 4.229011746082e+02 -1.974039841037e+03 6.352386801425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25706323. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58540030e-01 1.09243209e-01 -6.52263205e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000247426 -0.000001187 0.000153768 -0.003980418 -0.002192664 0.007323245 -0.000112260 0.000052918 0.000007280 -0.000029394 0.000015972 -0.000031575 -0.000257834 -0.000030839 0.000657834 -0.000048949 -0.000006619 -0.000085151 -0.000026485 0.000039584 -0.000022214 0.000065348 -0.000001632 -0.000046006 0.000018643 -0.000012240 0.000026608 -0.000010207 -0.000006166 -0.000038520 0.000009904 -0.000114245 -0.000066466 -0.000098772 0.000054715 -0.000050541 -0.000022283 -0.000109174 -0.000159285 0.000219752 -0.000025526 -0.000034087 -0.000053644 0.000038851 0.000206196 -0.000151094 -0.000092203 0.000022586 0.000008180 0.000060338 -0.000179334 0.000016766 0.000088145 0.000004643 0.000039854 -0.000013755 -0.000010063 -0.000001227 0.000028094 -0.000002477 0.000013624 0.000002397 0.000018694 -0.000001106 0.000008541 0.000022250 0.004154174 0.002216694 -0.007717386 0.007717386 0.001507863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.023016587228 -425.023045070311 -0.000028483083 -425.023045058001 0.000000012310 -425.023045413824 -0.000000355823 -425.023045445142 -0.000000031318 -425.023045447899 -0.000000002757 -425.023045448037 -0.000000000138 -425.023045448044 -0.000000000007 -425.023045448046 -0.000000000002 -425.023045448 9 4.228836788086e+02 -1.970997616689e+03 6.337589581352e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25705411. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.756213 -18.752634 -9.943028 -9.942018 -9.937550 -9.901065 -9.896368 -9.888260 -9.876099 -0.928009 -0.917200 -0.711015 -0.704410 -0.666705 -0.599366 -0.539532 -0.528408 -0.519182 -0.442087 -0.433375 -0.421512 -0.399821 -0.386918 -0.374316 -0.361206 -0.345924 -0.326116 -0.315938 -0.309892 -0.300390 -0.288455 -0.287053 -0.270730 -0.256014 -0.225525 -0.191007 0.037683 0.066575 0.085725 0.093240 0.103495 0.115523 0.116782 0.121885 0.133499 0.140884 0.152542 0.154321 0.169629 0.178366 0.186331 0.196458 0.208101 0.219165 0.221012 0.223318 0.232061 0.248744 0.256334 0.268029 0.281762 0.296192 0.303678 0.308675 0.318614 0.335755 0.350013 0.365728 0.382019 0.404577 0.418928 0.431438 0.437246 0.449588 0.457734 0.480031 0.508541 0.516419 0.542056 0.635213 0.675033 0.724515 0.785574 0.826580 0.850505 0.883874 0.892059 0.905453 0.930729 0.953365 0.964840 1.007625 1.029158 1.057922 1.072870 1.079596 1.087212 1.096882 1.129030 1.150957 1.182651 1.211379 1.216614 1.257517 1.279069 1.360370 1.422886 1.661488 1.766038 22.438719 22.506767 22.586607 22.605001 22.637443 22.662751 22.668904 41.501241 41.551645 29.118790 29.118259 15.959248 15.959568 15.959670 15.957690 15.956929 15.957550 15.957529 2.374804 2.517836 1.663561 1.481761 1.469051 1.533842 1.442011 1.382419 1.494190 1.154648 1.200845 1.340859 1.315269 1.095585 1.431548 1.159137 1.262466 1.182456 1.421883 1.309863 1.315245 1.209778 1.274660 1.935647 2.039046 2.239377 2.248820 1.804837 1.660459 1.161985 1.437310 1.128280 1.224265 1.239499 1.568483 1.233350 1.200001 1.158116 1.425580 1.190019 1.359336 0.993782 1.227875 1.208988 1.370389 1.608747 1.414490 1.341237 1.629012 1.491944 1.377006 1.482439 1.846656 1.327359 1.603084 1.305803 1.579944 2.127395 1.347782 2.178084 2.256098 1.679157 2.366225 2.350650 2.047097 1.670446 2.506495 1.932399 1.781480 1.817395 1.778108 2.426423 2.378348 2.734161 2.736220 3.062444 2.993428 2.994309 2.869383 2.924815 2.972970 3.080025 3.017133 2.742418 2.872244 2.688641 2.667986 2.592166 2.596577 2.693605 2.675601 2.681476 2.754300 2.770803 2.741155 2.862335 2.835055 2.857282 4.877959 5.132440 57.415319 57.412089 57.410880 57.399689 57.392694 57.367926 57.376467 105.850394 105.845396 4.228836788086D+02 PT1422.300S 2018-04-27T13:31:23.000+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 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.275822 -0.439532 -0.057624 -0.473446 -0.101050 -0.473821 -0.310574 -0.377309 -0.690534 0.223026 0.229096 0.250879 0.211930 0.232004 0.234634 0.197807 0.219749 0.241265 0.182959 0.210086 0.226916 0.215344 0.324016 0.00000 -9.90106 -9.89637 -9.88826 -9.87610 -0.92801 -0.91720 -0.71101 -0.70441 -0.66670 -0.59937 -0.53953 -0.52841 -0.51918 -0.44209 -0.43338 -0.42151 -0.39982 -0.38692 -0.37432 -0.36121 -0.34592 -0.32612 -0.31594 -0.30989 -0.30039 -0.28846 -0.28705 -0.27073 -0.25601 -0.22553 -0.19101 0.03768 0.06658 0.08572 0.09324 0.10349 0.11552 0.11678 0.12188 0.13350 0.14088 0.15254 0.15432 0.16963 0.17837 0.18633 0.19646 0.20810 0.21916 0.22101 0.22332 0.23206 0.24874 0.25633 0.26803 0.28176 0.29619 0.30368 0.30867 0.31861 0.33575 0.35001 0.36573 0.38202 0.40458 0.41893 0.43144 0.43725 0.44959 0.45773 0.48003 0.50854 0.51642 0.54206 0.63521 0.67503 0.72451 0.78557 0.82658 0.85050 0.88387 0.89206 0.90545 0.93073 0.95337 0.96484 1.00762 1.02916 1.05792 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13243 0.85934 0.94728 0.91590 1.03866 1.05925 1.29723 0.27420 0.32062 0.44010 1.13238 0.85946 0.94753 0.91493 1.26416 1.06506 1.09962 0.47456 0.36507 0.31777 1.17452 0.81398 0.74659 0.56038 0.88335 0.71290 0.92943 -0.00058 0.04118 0.18837 1.17429 0.81421 0.72526 0.64135 0.86769 0.90726 0.89178 0.11094 0.18384 0.15495 1.17451 0.81402 0.74855 0.53710 0.87106 0.71902 0.93750 0.03281 0.03645 0.22810 1.17430 0.81428 0.72797 0.61451 0.91354 0.84747 0.90186 0.24800 0.07027 0.15874 1.17446 0.81422 0.74863 0.59833 0.74693 0.92151 0.90292 0.07646 0.13082 0.17736 1.17428 0.81426 0.72466 0.60828 0.86925 0.91043 0.88537 0.07698 0.18373 0.13372 1.17425 0.81436 0.72407 0.68520 0.88414 0.92621 0.89354 0.17747 0.22459 0.18760 0.51825 0.26730 0.51478 0.26832 0.50919 0.23036 0.51791 0.26782 0.51419 0.25946 0.51254 0.25617 0.51695 0.26220 0.51589 0.28877 0.50841 0.24304 0.51233 0.30907 0.51077 0.27770 0.50917 0.26545 0.51121 0.27444 0.49025 0.18674 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 O O C C C C C C C H H H H H H H H H H H H H H -0.285006 -0.440539 -0.050120 -0.471569 -0.099117 -0.470943 -0.291638 -0.380955 -0.691433 0.214450 0.216903 0.260446 0.214263 0.226348 0.231289 0.220850 0.195343 0.248553 0.178596 0.211530 0.225381 0.214351 0.323018 0.00000 -4.10695990e-01 1.09073989e-01 -2.35822755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0439 0.2772 -0.5994 1.2352 -50.9597 -61.3166 -54.0224 -1.3739 -3.8314 -5.1456 4.4732 -5.8837 1.4105 -1.3739 -3.8314 -5.1456 -18.9209 -5.1679 10.4281 -4.5537 -3.0529 -3.5571 0.4732 4.4155 1.6687 -3.4700 -1331.2968 -419.6976 -183.3728 13.5586 -43.0424 3.5036 -10.9946 -33.7579 -1.5328 -285.8249 -255.8307 -97.4104 -8.7951 -25.4547 5.6945 0 -425.0230454 2.687E-9 2.327E-5 3.3256947,-4.3743574,1.0486627,-1.0214781,-2.848526,-3.8256321 C01 [X(C7H14O2)] -0.410696 0.109074 -0.2358228 @ 0.000055772 0.000036546 -0.000065675 0.000019625 0.000017168 -0.000053346 -0.000027224 -0.000066946 0.000008332 0.000027931 0.000028980 0.000013487 0.000003745 0.000008542 0.000002475 -0.000027815 -0.000009944 -0.000036300 -0.000066486 0.000005165 0.000076397 0.000006732 -0.000005724 0.000014965 -0.000009555 -0.000000596 0.000012261 0.000018717 -0.000005058 -0.000006970 0.000002317 -0.000012464 -0.000009541 0.000000165 -0.000005028 -0.000010487 0.000009049 0.000003299 0.000001517 -0.000007513 0.000013571 -0.000007877 -0.000006321 0.000004842 -0.000017119 0.000008123 -0.000000078 -0.000004480 0.000014469 -0.000004732 -0.000012984 -0.000002129 -0.000000503 0.000006788 0.000000195 -0.000006909 0.000007845 -0.000002459 0.000006210 0.000011972 -0.000002072 0.000001176 0.000009037 0.000000796 0.000000026 0.000017766 -0.000016062 -0.000007545 0.000041937 116.0737 AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000291957 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28632.inp" -scrdir="/scratch/" chk=000291957-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000295 0.000075 0.038486 0.011718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.087370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.3319246602 118 272 118 36 36 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 23 23 23 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 0 116.0737 AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776480 0.000000 1.494112 2.475154 0.000000 2.432109 3.017644 1.547648 0.000000 2.470720 1.483796 1.549674 2.589322 0.000000 2.412074 4.104418 2.431124 1.551633 3.305467 0.000000 1.485412 4.655698 2.420955 2.404426 3.486515 1.540905 0.000000 2.939923 2.502259 2.569517 3.955908 1.539344 4.531286 4.263941 0.000000 4.321868 3.064645 3.948810 5.150447 2.570394 5.622753 5.509518 1.542390 0.000000 2.109111 2.754442 1.110181 2.218651 2.181288 3.345991 3.172308 2.810164 4.275471 0.000000 2.962395 3.760807 2.194513 1.105564 3.480989 2.193552 2.824277 4.729349 6.031780 2.393644 0.000000 3.342166 2.571463 2.198116 1.102377 2.655531 2.232341 3.381991 4.169248 5.133490 2.810808 1.790800 0.000000 2.758245 2.045722 2.180178 2.767932 1.105473 3.034482 3.414471 2.182473 2.759398 3.092215 3.828050 2.716419 0.000000 2.861416 3.994022 2.852912 2.198397 3.201038 1.105079 2.189374 4.422968 5.254613 3.915347 3.091857 2.474250 2.574496 0.000000 3.367283 5.005337 3.403767 2.224547 4.358132 1.103313 2.212965 5.624701 6.710422 4.189309 2.458593 2.761159 4.068805 1.789419 0.000000 2.096750 5.322761 3.270881 3.374166 4.028590 2.231796 1.103521 4.604204 5.680481 4.085450 3.899108 4.240825 3.745188 2.456545 2.786572 0.000000 2.126219 5.399386 3.008696 2.856734 4.324733 2.199892 1.109487 5.053092 6.409400 3.460823 2.845676 3.922959 4.414749 3.092562 2.455175 1.804376 0.000000 2.475077 3.432969 2.712860 4.145199 2.152906 4.417452 3.806544 1.105752 2.193280 3.030436 4.888568 4.595603 2.568153 4.354144 5.505539 3.968142 4.569684 0.000000 3.355447 2.737489 2.834790 4.291988 2.167379 5.120003 4.788880 1.112650 2.189859 2.620633 4.860290 4.531083 3.088166 5.200006 6.172672 5.272542 5.400168 1.775354 0.000000 4.451034 3.522937 4.262481 5.297776 2.875669 5.491142 5.429945 2.194586 1.106044 4.825263 6.285372 5.263837 2.622450 4.935817 6.552501 5.422381 6.428465 2.524403 3.111366 0.000000 4.966699 2.714893 4.280676 5.319729 2.798762 5.981925 6.109742 2.195035 1.104845 4.541584 6.180363 5.086211 3.021120 5.593375 7.027948 6.398485 7.003454 3.112465 2.586392 1.783918 0.000000 4.974129 4.035483 4.762154 6.085236 3.528728 6.545874 6.248818 2.198328 1.105209 4.941781 6.905335 6.149900 3.804830 6.226729 7.645838 6.355402 7.089912 2.574054 2.506471 1.786410 1.792045 0.000000 4.082969 0.992339 2.747996 3.474697 2.023585 4.734688 5.124713 2.613791 3.267798 2.616561 3.999345 3.148040 2.869760 4.790628 5.620924 5.867769 5.740110 3.599002 2.424117 3.980011 2.863233 4.057751 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s5;s8;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8411884 0.9934783 0.8361125 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= 3403 NPrTT= 16884 LenC2= 3305 LenP2D= 11780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.04D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.817432677476 -424.872288883766 -0.054856206290 -425.014709382245 -0.142420498479 -425.019729774506 -0.005020392261 -425.022946161396 -0.003216386890 -425.022960216762 -0.000014055367 -425.022971587479 -0.000011370717 -425.023003281857 -0.000031694378 -425.023003456471 -0.000000174614 -425.023003493235 -0.000000036764 -425.023003517573 -0.000000024338 -425.023003519146 -0.000000001573 -425.023003519185 -0.000000000039 -425.023003519187 -0.000000000002 -425.023003519 14 4.228838582592e+02 -1.970997889894e+03 6.337591034555e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25705611. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25706727. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 6.82D+01 1.59D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 1.13D+01 4.47D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 2.07D-02 1.56D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 3.70D-06 2.34D-04. 28 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 1.58D-10 1.83D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 6.00D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 307 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.039 1.394 76.871 -2.945 -2.330 70.350 123.549 5.650 126.240 -6.356 -2.475 117.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.100S 2018-04-27T13:33:54.000+02:00 -18.75620 -18.75263 -9.94302 -9.94201 -9.93755 -9.90106 -9.89636 -9.88826 -9.87610 -0.92801 -0.91720 -0.71101 -0.70441 -0.66670 -0.59937 -0.53953 -0.52841 -0.51918 -0.44208 -0.43338 -0.42151 -0.39982 -0.38692 -0.37431 -0.36120 -0.34592 -0.32611 -0.31594 -0.30989 -0.30039 -0.28845 -0.28706 -0.27073 -0.25601 -0.22552 -0.19100 0.03769 0.06658 0.08573 0.09324 0.10350 0.11553 0.11678 0.12189 0.13350 0.14089 0.15254 0.15432 0.16963 0.17837 0.18633 0.19646 0.20810 0.21916 0.22101 0.22332 0.23206 0.24875 0.25634 0.26803 0.28176 0.29619 0.30368 0.30868 0.31861 0.33576 0.35002 0.36573 0.38203 0.40458 0.41893 0.43145 0.43725 0.44960 0.45773 0.48004 0.50856 0.51644 0.54206 0.63522 0.67503 0.72453 0.78558 0.82659 0.85052 0.88388 0.89205 0.90546 0.93073 0.95337 0.96485 1.00762 1.02916 1.05793 1.07288 1.07960 1.08721 1.09688 1.12904 1.15096 1.18265 1.21138 1.21661 1.25752 1.27907 1.36038 1.42288 1.66149 1.76604 22.43872 22.50677 22.58661 22.60500 22.63744 22.66276 22.66891 41.50125 41.55165 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 O O C C C C C C C H H H H H H H H H H H H H H -0.285004 -0.440547 -0.050170 -0.471365 -0.098984 -0.471019 -0.291668 -0.381001 -0.691437 0.214434 0.216860 0.260371 0.214241 0.226358 0.231294 0.220868 0.195352 0.248554 0.178586 0.211532 0.225382 0.214355 0.323008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.285004 -0.117539 0.164264 0.005866 0.115257 -0.013367 0.124553 0.046138 -0.040168 0.00000 -4.20335713e-01 1.25611631e-01 -2.08973528e-01 9.20391634e+01 1.39377028e+00 7.68709461e+01 -2.94546750e+00 -2.33035412e+00 7.03504520e+01 -27.1995 -10.3297 -0.0008 -0.0007 -0.0002 5.1768 57.9201 62.8613 104.5832 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 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