Gaussian 09 GINC-KIMIK2032 CBGUSER 000246595 EM64L-G09RevD.01 29-Jan-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 204.13729999999993 0 1 AuxInfo=1/0/N:16,13,14,10,11,4,5,12,6,8,7,15,9,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:28O1OO1CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s6;s7;s8;s10;s11s13;s2s3s12;s2;s4;s4;s5;s5;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11247.inp" -scrdir="/scratch/" chk=000246595.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 000246595 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 16 9 15 16 15 5 6 17 18 8 19 20 7 10 9 11 9 12 13 21 14 22 15 23 14 24 25 26 27 28 1.2137 1.3787 1.4528 1.2125 1.5326 1.5013 1.114 1.1102 1.4948 1.113 1.1178 1.4078 1.4038 1.4836 1.4065 1.5176 1.34 1.3959 1.0885 1.3936 1.0949 1.4744 1.1022 1.4007 1.0908 1.0885 1.0953 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 15 5 5 5 6 6 17 4 4 4 8 8 19 4 4 7 6 6 9 5 5 9 1 1 7 6 6 13 7 7 14 8 8 15 10 10 14 11 11 13 2 2 3 2 2 2 26 26 27 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 6 17 18 17 18 18 8 19 20 19 20 20 7 10 10 9 11 11 9 12 12 7 8 8 13 21 21 14 22 22 15 23 23 14 24 24 13 25 25 3 12 12 26 27 28 27 28 28 116.5539 112.7303 109.6739 109.2218 108.7394 110.9664 105.2328 111.2032 110.336 109.7611 109.0384 111.4101 104.9109 120.7087 119.8778 119.4019 121.7065 119.8957 118.3977 115.2063 126.1357 118.6563 122.801 120.6541 116.5448 120.2283 120.0118 119.7599 120.3532 118.8965 120.7502 124.3296 120.9536 114.7144 120.4457 119.7816 119.7727 119.675 120.1872 120.1377 121.3046 108.242 130.4532 102.4526 109.6544 109.5791 112.027 112.0651 110.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 6 6 6 17 17 17 18 18 18 5 5 17 17 18 18 4 4 19 19 20 20 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 6 6 21 21 7 7 22 22 8 8 23 23 10 10 24 24 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 3 12 26 27 28 8 19 20 8 19 20 8 19 20 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 13 21 13 21 1 8 1 8 14 22 14 22 1 7 1 7 15 23 15 23 14 24 14 24 13 25 13 25 2 3 2 3 11 25 11 25 0.2961 -179.831 179.1175 59.9929 -61.748 50.5153 -70.6109 174.2548 -70.7965 168.0773 52.943 174.3586 53.2323 -61.902 -26.4737 154.7717 95.3677 -83.3868 -149.3474 31.898 -51.1163 129.3619 70.7675 -108.7543 -173.9116 6.5665 1.2226 -178.9104 179.983 -0.15 178.8547 -1.1664 0.0838 -179.9372 179.4915 -0.5146 -0.3774 179.6164 0.1329 -179.8815 -179.9957 -0.0101 -153.6701 26.3359 25.8899 -154.1041 -1.3173 178.0824 179.1757 -1.4246 0.0008 179.9654 -179.9782 -0.0135 -0.0478 179.9699 179.9669 -0.0154 -178.3716 1.4857 2.1952 -177.9476 -0.0193 179.963 -179.9839 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6484 LenP2D= 21804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.95D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00704 0.00992 0.01102 0.01148 0.01323 0.01497 0.01726 0.01975 0.02009 0.02057 0.02071 0.02090 0.02108 0.02116 0.02131 0.02835 0.03391 0.04170 0.04363 0.05538 0.05831 0.06019 0.08756 0.09274 0.09339 0.10156 0.10635 0.11841 0.15229 0.15936 0.15992 0.16000 0.16001 0.16013 0.16020 0.16426 0.19733 0.21772 0.21997 0.22452 0.22908 0.23720 0.24359 0.24758 0.25089 0.25445 0.25870 0.27419 0.29158 0.31139 0.31760 0.31958 0.32162 0.32279 0.32569 0.33324 0.33494 0.34047 0.34222 0.34248 0.34289 0.34341 0.34741 0.34972 0.35013 0.38880 0.39943 0.40728 0.41447 0.44148 0.45580 0.45764 0.46882 0.48702 0.61018 0.78314 0.97703 RFO step: Lambda=-1.44576114D-07. 1 2 0.00074160 0.00000028 0.00000025 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.40337 2.65279 2.79794 2.38133 2.92634 2.86952 2.09632 2.08843 2.86398 2.09857 2.08014 2.69838 2.67468 2.82304 2.68640 2.86792 2.58865 2.66838 2.07204 2.65652 2.06931 2.79217 2.07118 2.67985 2.07096 2.06930 2.07629 2.08491 2.08492 2.01569 1.95416 1.90019 1.91487 1.91088 1.92330 1.85779 1.94261 1.89162 1.94584 1.88655 1.92755 1.86673 2.09252 2.11876 2.07175 2.11552 2.09730 2.07007 2.04272 2.20270 2.03766 2.11821 2.11502 2.04994 2.10962 2.08192 2.09164 2.10288 2.05900 2.12129 2.19843 2.06123 2.02352 2.09851 2.09134 2.09332 2.08624 2.10009 2.09685 2.13095 1.90435 2.24788 1.82888 1.92505 1.92539 1.94103 1.94091 1.90203 0.00420 -3.13948 3.13779 1.04728 -1.05485 0.91745 -1.15493 3.07824 -1.19785 3.01296 0.96295 3.05864 0.98627 -1.06375 -0.55877 2.60252 1.55034 -1.57155 -2.69516 0.46612 -0.76457 2.39301 1.31084 -1.81477 -2.93571 0.22186 0.00499 -3.11056 3.12742 0.01186 3.11500 -0.02550 -0.00713 3.13555 -2.96841 0.17826 0.14754 -2.98897 -0.00960 3.12909 -3.12582 0.01287 -2.91305 0.22348 0.21410 -2.93256 -0.01383 3.12654 -3.13948 0.00089 0.00000 3.13900 3.14050 -0.00369 0.00234 -3.13714 -3.13625 0.00746 -3.11392 0.02541 0.02887 -3.11499 0.00247 -3.14123 -3.13653 0.00295 0.00002 0.00009 -0.00007 0.00014 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00007 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00009 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00008 -0.00009 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00013 0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00010 0.00002 0.00007 0.00000 0.00003 0.00003 0.00003 0.00000 0.00011 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00005 0.00010 -0.00003 0.00001 -0.00007 -0.00005 0.00004 0.00007 0.00003 0.00001 -0.00010 -0.00007 0.00006 0.00003 0.00001 -0.00005 0.00009 0.00003 -0.00012 0.00009 -0.00002 -0.00008 0.00004 0.00006 -0.00010 0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00015 0.00016 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00005 -0.00008 0.00015 0.00005 0.00006 -0.00009 -0.00008 -0.00008 -0.00014 0.00024 0.00002 0.00001 0.00004 -0.00034 -0.00028 -0.00038 -0.00030 -0.00024 -0.00034 -0.00034 -0.00027 -0.00038 0.00020 0.00030 0.00018 0.00028 0.00016 0.00026 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 0.00025 0.00021 0.00015 0.00011 -0.00022 -0.00023 -0.00012 -0.00013 -0.00017 -0.00058 -0.00013 -0.00054 -0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00043 0.00005 0.00046 -0.00005 -0.00009 -0.00009 -0.00012 0.00002 -0.00002 0.00003 -0.00001 -0.00008 -0.00013 -0.00011 -0.00016 -0.00019 0.00022 -0.00016 0.00025 0.00008 0.00013 0.00012 0.00017 0.00000 0.00014 -0.00022 0.00011 -0.00009 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00010 0.00002 0.00003 0.00011 -0.00002 0.00002 0.00002 -0.00001 -0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00030 0.00015 0.00009 -0.00007 -0.00016 -0.00005 0.00004 0.00021 0.00001 0.00003 -0.00027 -0.00003 0.00003 0.00001 0.00003 -0.00005 0.00006 0.00002 -0.00008 0.00010 0.00022 -0.00032 0.00003 -0.00002 -0.00001 0.00006 -0.00003 -0.00003 0.00001 -0.00005 0.00004 0.00011 0.00002 -0.00013 -0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00002 -0.00002 -0.00017 0.00019 -0.00018 0.00001 0.00004 0.00004 0.00005 0.00003 -0.00002 -0.00021 0.00015 0.00020 0.00013 -0.00053 -0.00033 -0.00039 -0.00048 -0.00029 -0.00034 -0.00055 -0.00035 -0.00041 0.00010 0.00027 0.00020 0.00037 0.00012 0.00029 0.00057 0.00105 0.00053 0.00101 0.00040 0.00088 0.00034 0.00036 0.00018 0.00020 -0.00033 -0.00034 -0.00016 -0.00017 -0.00050 -0.00034 -0.00052 -0.00036 -0.00008 0.00007 -0.00006 0.00008 0.00001 -0.00015 -0.00042 -0.00058 -0.00043 -0.00033 0.00005 0.00015 0.00001 0.00001 0.00002 0.00002 -0.00007 -0.00013 -0.00022 -0.00029 0.00043 0.00022 0.00032 0.00011 0.00011 0.00017 0.00011 0.00017 -0.00001 0.00027 -0.00021 0.00016 -0.00013 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00021 0.00003 0.00010 0.00011 0.00001 0.00005 0.00005 -0.00001 0.00004 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00007 0.00006 -0.00036 0.00025 0.00006 -0.00006 -0.00023 -0.00011 0.00008 0.00028 0.00003 0.00004 -0.00037 -0.00010 0.00009 0.00005 0.00005 -0.00010 0.00015 0.00004 -0.00020 0.00019 0.00020 -0.00040 0.00007 0.00004 -0.00011 0.00011 -0.00009 -0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00018 -0.00014 -0.00003 -0.00006 0.00009 -0.00004 0.00000 0.00004 0.00000 -0.00012 0.00012 -0.00003 0.00006 0.00010 -0.00005 -0.00003 -0.00005 -0.00015 0.00003 0.00017 0.00022 0.00017 -0.00088 -0.00061 -0.00077 -0.00079 -0.00052 -0.00068 -0.00089 -0.00062 -0.00078 0.00030 0.00057 0.00038 0.00065 0.00029 0.00055 0.00057 0.00102 0.00054 0.00099 0.00039 0.00084 0.00059 0.00057 0.00033 0.00031 -0.00054 -0.00057 -0.00028 -0.00030 -0.00067 -0.00092 -0.00065 -0.00090 -0.00009 0.00008 -0.00012 0.00006 0.00003 0.00028 -0.00037 -0.00012 -0.00049 -0.00041 -0.00004 0.00003 0.00004 -0.00001 0.00006 0.00002 -0.00016 -0.00027 -0.00034 -0.00045 0.00024 0.00044 0.00016 0.00037 0.00019 0.00030 0.00023 0.00034 2.40336 2.65306 2.79773 2.38149 2.92621 2.86952 2.09630 2.08842 2.86399 2.09858 2.08008 2.69838 2.67466 2.82324 2.68643 2.86803 2.58876 2.66839 2.07209 2.65657 2.06930 2.79221 2.07114 2.67986 2.07096 2.06931 2.07631 2.08498 2.08498 2.01534 1.95441 1.90026 1.91481 1.91065 1.92319 1.85787 1.94288 1.89165 1.94588 1.88619 1.92745 1.86682 2.09256 2.11880 2.07165 2.11567 2.09735 2.06988 2.04291 2.20290 2.03726 2.11828 2.11507 2.04983 2.10974 2.08183 2.09162 2.10290 2.05896 2.12133 2.19840 2.06141 2.02338 2.09848 2.09129 2.09341 2.08620 2.10009 2.09689 2.13095 1.90423 2.24800 1.82885 1.92512 1.92549 1.94098 1.94088 1.90198 0.00405 -3.13945 3.13797 1.04749 -1.05468 0.91657 -1.15554 3.07747 -1.19863 3.01244 0.96227 3.05775 0.98564 -1.06453 -0.55846 2.60309 1.55073 -1.57090 -2.69488 0.46668 -0.76400 2.39403 1.31138 -1.81378 -2.93532 0.22270 0.00558 -3.10999 3.12774 0.01217 3.11445 -0.02607 -0.00741 3.13525 -2.96908 0.17734 0.14689 -2.98987 -0.00969 3.12917 -3.12594 0.01292 -2.91301 0.22376 0.21373 -2.93268 -0.01432 3.12613 -3.13952 0.00093 0.00004 3.13900 3.14055 -0.00367 0.00218 -3.13741 -3.13658 0.00701 -3.11368 0.02585 0.02903 -3.11462 0.00266 -3.14094 -3.13630 0.00329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000024 0.003127 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.931439e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 16 9 15 16 15 5 6 17 18 8 19 20 7 10 9 11 9 12 13 21 14 22 15 23 14 24 25 26 27 28 1.2718 1.4038 1.4806 1.2601 1.5486 1.5185 1.1093 1.1051 1.5156 1.1105 1.1008 1.4279 1.4154 1.4939 1.4216 1.5176 1.3699 1.412 1.0965 1.4058 1.095 1.4776 1.096 1.4181 1.0959 1.095 1.0987 1.1033 1.1033 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 15 5 5 5 6 6 17 4 4 4 8 8 19 4 4 7 6 6 9 5 5 9 1 1 7 6 6 13 7 7 14 8 8 15 10 10 14 11 11 13 2 2 3 2 2 2 26 26 27 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 6 17 18 17 18 18 8 19 20 19 20 20 7 10 10 9 11 11 9 12 12 7 8 8 13 21 21 14 22 22 15 23 23 14 24 24 13 25 25 3 12 12 26 27 28 27 28 28 115.4908 111.9652 108.8731 109.7137 109.4855 110.1969 106.4435 111.3031 108.3818 111.4882 108.0914 110.4406 106.9556 119.8923 121.3958 118.7025 121.2105 120.1666 118.6065 117.0394 126.2054 116.7493 121.3643 121.182 117.453 120.8725 119.2851 119.8424 120.4864 117.9722 121.5412 125.961 118.0999 115.9391 120.236 119.8252 119.9386 119.5329 120.3264 120.1406 122.0944 109.1115 128.7941 104.7871 110.2974 110.3169 111.2129 111.2057 108.9782 -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 = 0.0001|-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 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 16 16 15 15 15 6 6 6 17 17 17 18 18 18 5 5 17 17 18 18 4 4 19 19 20 20 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 6 6 21 21 7 7 22 22 8 8 23 23 10 10 24 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 3 12 26 27 28 8 19 20 8 19 20 8 19 20 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 13 21 13 21 1 8 1 8 14 22 14 22 1 7 1 7 15 23 15 23 14 24 14 24 13 25 13 25 2 3 2 3 11 25 11 0.2407 -179.8788 179.7824 60.0046 -60.4384 52.5658 -66.1725 176.3704 -68.6316 172.6301 55.1729 175.2472 56.5089 -60.9483 -32.0151 149.1133 88.8282 -90.0434 -154.4215 26.7069 -43.8066 137.1092 75.1056 -103.9786 -168.2039 12.7119 0.2859 -178.2221 179.1878 0.6798 178.4762 -1.4613 -0.4085 179.654 -170.0773 10.2138 8.4534 -171.2555 -0.5501 179.2838 -179.0966 0.7373 -166.9053 12.8042 12.2672 -168.0233 -0.7925 179.1378 -179.8791 0.0512 0.0001 179.8516 179.9372 -0.2112 0.1341 -179.7449 -179.6937 0.4273 -178.4143 1.4558 1.6541 -178.4758 0.1415 -179.9793 -179.7099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,13,14,10,11,4,5,12,6,8,7,15,9,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:28O1OO1CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s6;s7;s8;s10;s11s13;s2s3s12;s2;s4;s4;s5;s5;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.889146 0.000000 5.161835 2.260170 0.000000 4.167823 5.543505 4.141210 0.000000 3.624928 4.393451 2.978852 1.532560 0.000000 3.635763 6.350945 5.323770 1.501336 2.526035 0.000000 2.371679 6.021274 5.459225 2.528770 2.882694 1.407815 0.000000 2.377893 3.594498 3.022514 2.498057 1.494802 2.906110 2.552733 0.000000 1.213691 4.747234 4.527191 2.954488 2.543577 2.525530 1.483566 1.517605 0.000000 4.798064 7.718359 6.600591 2.514882 3.793777 1.403842 2.427596 4.309838 3.801526 0.000000 2.818335 7.173221 6.815939 3.816915 4.269531 2.435964 1.406474 3.840049 2.482713 2.798028 0.000000 2.826086 2.312415 2.442101 3.638091 2.528334 4.176502 3.731278 1.340014 2.459516 5.571666 4.903708 0.000000 5.023828 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4.507864 4.004393 2.155946 2.180964 1.117799 3.482234 3.957337 2.168822 3.508323 4.656027 5.357189 2.696112 5.881499 6.177804 2.629954 4.773412 2.469957 2.519317 1.768726 0.000000 5.759203 8.191790 6.841567 2.720108 4.147932 2.164329 3.416354 4.936717 4.685774 1.088525 3.886519 6.172116 2.154529 3.410970 6.943918 9.228193 3.056150 2.474898 4.373679 4.824070 0.000000 2.493400 7.231406 7.184658 4.687008 4.884804 3.421053 2.159953 4.168562 2.663771 3.892861 1.094935 5.039788 3.415144 2.168306 6.486211 8.661429 5.154810 5.509523 4.991160 5.961928 4.981376 0.000000 2.555840 2.387153 3.333008 4.511824 3.522343 4.790612 4.064857 2.128318 2.663032 6.158150 5.015209 1.102178 6.810473 6.328534 2.178848 3.839641 4.542853 5.503457 4.086981 3.793629 6.871682 4.924203 0.000000 6.093329 9.680388 8.720805 4.670296 5.886209 3.414314 3.888631 6.227990 5.371619 2.156636 3.403619 7.470476 1.090792 2.160824 8.556390 10.898611 5.043093 4.745812 5.985210 6.797852 2.478035 4.316894 7.890804 0.000000 4.873796 9.302570 8.869574 5.402087 6.172482 3.900954 3.416672 5.951692 4.638947 3.412752 2.156989 7.044671 2.162817 1.088491 8.387047 10.676299 5.843078 5.892138 6.231729 7.245549 4.307502 2.500803 7.137854 2.488863 0.000000 6.743098 1.999101 3.720431 7.440481 6.310284 8.318533 8.003825 5.593115 6.714734 9.668371 9.123988 4.305260 10.600662 10.360697 3.258372 1.095303 7.170977 8.141003 6.881109 5.768763 10.093029 9.121100 4.204370 11.638199 11.242837 0.000000 6.671280 2.092456 2.657350 6.742940 5.475404 7.794984 7.660138 5.112870 6.443380 9.133966 8.902664 4.027908 10.185067 10.086499 2.693007 1.094611 6.636656 7.261147 5.871659 4.764541 9.458480 9.031879 4.327319 11.204443 11.039970 1.815810 0.000000 6.788816 2.091342 2.676144 6.439565 5.478129 7.530481 7.514719 5.113112 6.438739 8.796658 8.768901 4.035385 9.876502 9.868582 2.704364 1.094382 6.040673 7.005616 6.170762 4.730602 9.053900 8.981678 4.344328 10.853358 10.835785 1.816027 1.801150 0.000000 1.5056463 0.2563367 0.2250017 -9.94764 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85921 0.97328 0.84412 1.34498 1.08410 0.97523 0.42965 0.20389 0.32437 1.13236 0.85930 0.95049 0.88206 0.99850 1.22135 1.21739 0.16129 0.42096 0.41873 1.13243 0.85924 0.97185 0.83473 1.28570 1.05929 1.07173 0.42865 0.25797 0.32562 1.17422 0.81419 0.72090 0.66443 0.87291 0.89584 0.92290 0.10630 0.15867 0.24518 1.17418 0.81416 0.71512 0.70794 0.92298 0.88792 0.89256 0.18725 0.14979 0.16960 1.17438 0.81376 0.76043 0.39099 0.92960 0.90514 0.75685 -0.09607 -0.18198 0.15029 1.17429 0.81373 0.75042 0.47147 0.91497 0.91394 0.81015 -0.03268 -0.13389 0.20643 1.17443 0.81376 0.76242 0.38313 0.92325 0.85113 0.80175 -0.07426 -0.08221 0.01258 1.17450 0.81358 0.78809 0.37612 0.94708 0.86542 0.70807 0.15105 0.08579 0.17149 1.17434 0.81400 0.75177 0.53988 0.92178 0.92820 0.78705 0.03267 0.21697 0.24293 1.17437 0.81397 0.75590 0.54618 0.92481 0.94412 0.75003 0.03433 0.19465 0.21318 1.17433 0.81393 0.74918 0.61563 0.89889 0.88130 0.85388 0.07265 0.19992 0.22247 1.17441 0.81408 0.75964 0.51669 0.94645 0.91269 0.75222 0.12916 0.00745 0.21016 1.17437 0.81412 0.75371 0.52903 0.94133 0.91094 0.77561 0.09652 0.03022 0.22280 1.17453 0.81388 0.80286 0.22487 0.87677 0.83524 0.77895 0.07370 0.09902 0.11542 1.17433 0.81430 0.75400 0.66202 0.72581 0.93905 0.98490 0.08499 0.16811 0.19856 0.50695 0.24852 0.51098 0.25246 0.50579 0.25774 0.49965 0.20735 0.51904 0.23500 0.51111 0.21003 0.50245 0.20767 0.51821 0.24653 0.51847 0.24129 0.51470 0.25074 0.51327 0.24686 0.51362 0.24802 -1.0221 -2.5008 -0.1976 2.7088 -70.1369 -95.9624 -93.4019 2.7957 4.3468 -1.2409 16.3635 -9.4620 -6.9015 2.7957 4.3468 -1.2409 35.5150 27.0856 -22.6634 -22.6791 16.3444 22.1029 9.6036 14.4899 -9.4253 -17.0872 -3990.1741 -807.1417 -303.8304 46.8292 -42.7827 82.2761 -111.8660 -166.3850 -111.8982 -952.1317 -913.0466 -178.6517 -45.6011 -36.0746 16.2665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,13,14,10,11,4,5,12,6,8,7,15,9,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:28O1OO1CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s6;s7;s8;s10;s11s13;s2s3s12;s2;s4;s4;s5;s5;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.839382 0.000000 5.210672 2.332036 0.000000 4.220659 5.743728 4.323231 0.000000 3.751807 4.497112 3.043430 1.548552 0.000000 3.697165 6.540360 5.485826 1.518483 2.542222 0.000000 2.413906 6.135570 5.566138 2.550680 2.910756 1.427922 0.000000 2.432985 3.666804 3.074214 2.529858 1.515550 2.945023 2.573979 0.000000 1.271807 4.772846 4.571081 2.959061 2.586764 2.545858 1.493887 1.517639 0.000000 4.854994 7.947734 6.795255 2.558975 3.812829 1.415378 2.446123 4.358110 3.827586 0.000000 2.846281 7.275481 6.919158 3.857806 4.305368 2.469813 1.421580 3.867143 2.507228 2.822106 0.000000 2.806801 2.347770 2.470672 3.738514 2.574103 4.282061 3.794100 1.369855 2.459908 5.697264 4.964090 0.000000 5.079143 8.848780 7.932328 3.857502 4.951889 2.459313 2.826019 5.219549 4.319369 1.412045 2.439785 6.527067 0.000000 4.249385 8.556061 7.989001 4.370591 5.154613 2.852446 2.454546 5.025220 3.806253 2.453900 1.405768 6.222222 1.418113 0.000000 4.275755 1.403798 1.260145 4.426892 3.132895 5.326577 5.099638 2.537092 3.877941 6.717885 6.355762 1.477554 7.706112 7.553229 0.000000 6.312020 1.480607 2.723846 6.772366 5.513146 7.746080 7.485477 4.950463 6.178217 9.130516 8.683061 3.720414 10.126384 9.929296 2.439642 0.000000 4.481387 5.634064 4.337363 1.109323 2.177146 2.158743 3.055168 2.838522 3.317720 3.074139 4.322312 3.816227 4.331231 4.840476 4.411175 6.617440 0.000000 5.256798 6.497614 4.777050 1.105147 2.184933 2.164693 3.427163 3.480592 3.985734 2.693012 4.610204 4.642775 4.088401 4.877046 5.127082 7.386256 1.773701 0.000000 4.049021 5.032986 3.536061 2.171600 1.110513 2.824790 3.140503 2.139022 2.951637 3.933578 4.388611 3.166435 4.978256 5.169910 3.695197 6.006128 3.082737 2.478480 0.000000 4.580874 4.118787 2.245644 2.204199 1.100761 3.501492 3.970704 2.161898 3.511175 4.692401 5.380354 2.720424 5.924515 6.214852 2.721038 4.897096 2.502359 2.549536 1.777048 0.000000 5.823190 8.457582 7.063712 2.763891 4.162560 2.173434 3.440231 4.990642 4.714687 1.096474 3.918567 6.313074 2.176468 3.445945 7.165590 9.532534 3.193186 2.477803 4.282642 4.866344 0.000000 2.490193 7.260040 7.233940 4.712922 4.910125 3.447335 2.163395 4.170899 2.672782 3.916669 1.095030 5.052602 3.444701 2.187644 6.509820 8.714584 5.130670 5.549331 4.978253 5.965323 5.013136 0.000000 2.417063 2.440723 3.378550 4.561099 3.539819 4.842299 4.068183 2.119461 2.598356 6.230697 5.015219 1.096024 6.879311 6.363661 2.191157 3.920859 4.585741 5.546042 4.070670 3.802192 6.963530 4.875486 0.000000 6.152417 9.917210 8.920154 4.733300 5.917195 3.448220 3.921905 6.286805 5.415256 2.175812 3.433053 7.604537 1.095904 2.182494 8.752369 11.173825 5.167298 4.786040 5.901356 6.845331 2.502724 4.355374 7.972398 0.000000 4.909828 9.448322 9.007307 5.465587 6.215012 3.947460 3.448434 5.997469 4.681140 3.445666 2.174807 7.134780 2.183939 1.095026 8.510508 10.853208 5.912528 5.952305 6.185658 7.285810 4.349367 2.531536 7.170493 2.514888 0.000000 6.757491 2.056644 3.790698 7.691577 6.449278 8.571954 8.185934 5.720010 6.807004 9.971790 9.300630 4.402825 10.896467 10.596534 3.319716 1.098723 7.502724 8.370318 6.945436 5.912003 10.434332 9.223843 4.350713 11.961324 11.470993 0.000000 6.699676 2.131377 2.704009 6.955674 5.583521 7.970635 7.764356 5.197134 6.495491 9.337788 8.982065 4.078236 10.362565 10.206109 2.730171 1.103289 6.946481 7.462776 5.895894 4.915230 9.702335 9.043383 4.411201 11.397606 11.142279 1.817052 0.000000 6.767986 2.131622 2.707129 6.681454 5.571523 7.787045 7.692650 5.190933 6.493705 9.125689 8.957734 4.081698 10.205928 10.133411 2.733623 1.103290 6.388362 7.224938 6.186942 4.821148 9.426920 9.092888 4.425056 11.219614 11.099862 1.816974 1.796166 0.000000 1.5301579 0.2470279 0.2155634 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6458 LenP2D= 21627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.03D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.029004755530 -727.118222265046 -0.089217509516 -727.189304091230 -0.071081826184 -726.776845684280 0.412458406950 -727.276991015440 -0.500145331160 -727.311424776511 -0.034433761071 -727.312706542883 -0.001281766372 -727.312785656447 -0.000079113564 -727.312798351417 -0.000012694970 -727.312800731052 -0.000002379635 -727.312828598448 -0.000027867397 -727.312828742236 -0.000000143788 -727.312828760268 -0.000000018032 -727.312828853114 -0.000000092846 -727.312828867915 -0.000000014801 -727.312828868420 -0.000000000505 -727.312828868439 -0.000000000019 -727.312828868437 0.000000000002 -727.312828868447 -0.000000000010 -727.312828868 19 7.246823164722e+02 -3.733917084437e+03 1.263842514166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02132455e-01 -9.83882687e-01 -7.77418008e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007817512 0.076537829 0.024635735 -0.001103480 0.017275749 0.013360091 0.008186287 -0.056750200 -0.042051527 0.001724327 -0.011165707 -0.001545299 0.015208316 -0.015934840 -0.011228769 0.001576849 -0.010355328 -0.002755734 0.000942246 0.004445807 -0.001588521 -0.022207281 -0.002088919 -0.008259058 0.001545237 -0.065515760 -0.019178011 -0.000724584 -0.003204886 -0.001004047 -0.001797796 0.011455320 0.003542750 0.019425145 0.010701067 0.012085156 -0.011397962 -0.006430911 -0.000998135 -0.005958853 0.008135044 0.003086283 -0.012777345 0.044699564 0.030299606 0.003801939 0.004162123 0.004214771 0.001487640 0.002042532 -0.001770202 -0.001067325 0.002307613 0.001749746 -0.003747266 0.000633058 0.002370771 -0.007247760 0.006931652 0.002373991 0.000411223 -0.004835359 -0.001807107 0.001394783 0.000006405 -0.000104374 -0.002976805 -0.003584665 -0.002583411 -0.003376219 -0.001375613 -0.000405034 -0.003684244 0.002451749 0.000947346 0.006486348 -0.002206614 0.000390351 0.004715915 -0.002226123 -0.004335162 0.003343153 -0.006110586 0.000557796 0.076537829 0.016459785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.326448374339 -727.326469550970 -0.000021176631 -727.326467173685 0.000002377285 -727.326469821767 -0.000002648081 -727.326469886464 -0.000000064697 -727.326469895310 -0.000000008846 -727.326469896185 -0.000000000875 -727.326469896296 -0.000000000111 -727.326469896292 0.000000000003 -727.326469896295 -0.000000000003 -727.326469896 10 7.237982655841e+02 -3.704570612805e+03 1.249738653250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810480 -18.763781 -18.757278 -10.033739 -9.993313 -9.951698 -9.942218 -9.935682 -9.926371 -9.925933 -9.925891 -9.919514 -9.919323 -9.918354 -9.917289 -9.910582 -1.009071 -0.950805 -0.930988 -0.801624 -0.763483 -0.721634 -0.699834 -0.679869 -0.660189 -0.619790 -0.580554 -0.563758 -0.541392 -0.512570 -0.481396 -0.455695 -0.448208 -0.441238 -0.427157 -0.422533 -0.411731 -0.395605 -0.393610 -0.383565 -0.376939 -0.373503 -0.367327 -0.359586 -0.353598 -0.346499 -0.331631 -0.317277 -0.309175 -0.306371 -0.303275 -0.260215 -0.248447 -0.240345 -0.234610 -0.230125 -0.209171 -0.127851 -0.072477 -0.050331 -0.008273 0.034095 0.044353 0.083539 0.092019 0.096799 0.102283 0.110128 0.122061 0.129900 0.137201 0.147855 0.150391 0.158656 0.162472 0.170589 0.172034 0.175708 0.186126 0.194915 0.204676 0.210221 0.217199 0.222614 0.226471 0.245286 0.254942 0.259670 0.260908 0.271434 0.275328 0.281863 0.285640 0.302165 0.305123 0.314485 0.325489 0.333475 0.337323 0.346600 0.347274 0.359394 0.363639 0.368868 0.376552 0.379496 0.386670 0.404707 0.409147 0.417807 0.430587 0.436021 0.444890 0.453991 0.478556 0.483463 0.488862 0.495182 0.518362 0.534399 0.539405 0.546513 0.570738 0.593740 0.597292 0.618937 0.626401 0.663492 0.676544 0.695963 0.712375 0.735540 0.753922 0.767296 0.785638 0.808318 0.812662 0.820553 0.829971 0.853616 0.881259 0.900333 0.923703 0.931711 0.951646 0.974677 0.980762 0.989590 1.007654 1.042985 1.050165 1.077131 1.095263 1.099350 1.130634 1.150853 1.196112 1.200279 1.213938 1.226514 1.300362 1.306007 1.378377 1.404844 1.456622 1.651493 1.683770 1.736306 22.265186 22.431000 22.491157 22.504611 22.547179 22.564943 22.600873 22.629236 22.670540 22.689934 22.695612 22.744050 22.774121 41.500484 41.542553 41.552625 29.115980 29.117182 29.117081 15.956804 15.954381 15.958426 15.954269 15.954295 15.952964 15.955208 15.952926 15.954307 15.955458 15.954340 15.956628 15.955911 2.485391 2.601918 2.819211 1.498568 1.523584 1.580142 1.647078 1.637091 1.629194 1.620540 1.472961 1.608009 1.457299 1.695609 1.427163 1.401492 1.251802 1.364709 1.299589 1.300612 1.788436 1.355478 1.477742 1.612370 1.603206 1.394334 1.285405 1.585819 1.413007 1.310265 1.427847 1.286274 2.051371 1.466237 1.610736 2.305624 1.439244 1.425290 1.309263 2.330843 2.332215 1.816007 1.734912 1.413284 1.923228 1.847108 2.029814 1.288839 1.249403 1.491281 1.316287 1.378453 1.197684 1.282829 1.538546 1.369263 1.573790 1.652470 1.213832 1.131240 1.590392 1.229386 1.329481 1.752904 1.382061 1.487199 1.636533 1.550399 1.218650 1.325566 1.322927 1.354300 1.409493 1.517567 1.640876 1.593844 1.783890 1.517287 1.468899 2.150596 1.570369 1.947401 2.139435 1.496876 1.701155 1.864935 1.636765 1.659664 1.527991 2.023227 2.019274 1.869537 1.678774 1.944802 2.531110 2.193729 1.719264 2.389398 1.994951 1.850461 2.180648 1.613262 1.967256 1.879394 2.527608 2.019750 2.476700 2.198130 2.726431 2.433545 3.038979 2.343944 2.616968 2.496318 2.447124 2.378172 2.523503 2.509274 2.539813 2.615310 2.434656 2.431852 2.645120 2.888435 2.860246 2.986731 2.887122 2.723064 2.937322 2.879062 2.949461 2.977895 3.009180 2.533828 2.616668 2.694644 2.708393 2.801034 2.640458 2.929049 3.148559 2.786463 2.801026 2.848902 2.774505 2.777965 2.792373 2.899133 2.886241 5.055062 5.202472 5.366338 57.413726 57.408489 57.409379 57.392458 57.401091 57.402834 57.411953 57.400343 57.390034 57.389163 57.397042 57.396953 57.383273 105.849697 105.841549 105.842566 7.237982655841D+02 PT1616.500S 2018-01-29T19:41:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.171287 -0.262420 -0.227201 -0.575527 -0.621505 0.396619 0.111178 0.434018 -0.081192 -0.409585 -0.351544 -0.482176 -0.222970 -0.248649 0.204766 -0.506070 0.244529 0.236564 0.236466 0.293001 0.245962 0.278859 0.289880 0.235256 0.240245 0.234560 0.239869 0.238353 0.00000 -9.95170 -9.94222 -9.93568 -9.92637 -9.92593 -9.92589 -9.91951 -9.91932 -9.91835 -9.91729 -9.91058 -1.00907 -0.95080 -0.93099 -0.80162 -0.76348 -0.72163 -0.69983 -0.67987 -0.66019 -0.61979 -0.58055 -0.56376 -0.54139 -0.51257 -0.48140 -0.45570 -0.44821 -0.44124 -0.42716 -0.42253 -0.41173 -0.39560 -0.39361 -0.38357 -0.37694 -0.37350 -0.36733 -0.35959 -0.35360 -0.34650 -0.33163 -0.31728 -0.30918 -0.30637 -0.30327 -0.26021 -0.24845 -0.24035 -0.23461 -0.23013 -0.20917 -0.12785 -0.07248 -0.05033 -0.00827 0.03409 0.04435 0.08354 0.09202 0.09680 0.10228 0.11013 0.12206 0.12990 0.13720 0.14785 0.15039 0.15866 0.16247 0.17059 0.17203 0.17571 0.18613 0.19492 0.20468 0.21022 0.21720 0.22261 0.22647 0.24529 0.25494 0.25967 0.26091 0.27143 0.27533 0.28186 0.28564 0.30216 0.30512 0.31448 0.32549 0.33347 0.33732 0.34660 0.34727 0.35939 0.36364 0.36887 0.37655 0.37950 0.38667 0.40471 0.40915 0.41781 0.43059 0.43602 0.44489 0.45399 0.47856 0.48346 0.48886 0.49518 0.51836 0.53440 0.53941 0.54651 0.57074 0.59374 0.59729 0.61894 0.62640 0.66349 0.67654 0.69596 0.71238 0.73554 0.75392 0.76730 0.78564 0.80832 0.81266 0.82055 0.82997 0.85362 0.88126 0.90033 0.92370 0.93171 0.95165 0.97468 0.98076 0.98959 1.00765 1.04298 1.05016 1.07713 1.09526 1.09935 1.13063 1.15085 1.19611 1.20028 1.21394 1.22651 1.30036 1.30601 1.37838 1.40484 1.45662 1.65149 1.68377 1.73631 22.26519 22.43100 22.49116 22.50461 22.54718 22.56494 22.60087 22.62924 22.67054 22.68993 22.69561 22.74405 22.77412 41.50048 41.54255 41.55262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81048 -18.76378 -18.75728 -10.03374 -9.99331 -9.95170 -9.94222 -9.93568 -9.92637 -9.92593 -9.92589 -9.91951 -9.91932 -9.91835 -9.91729 -9.91058 -1.00907 -0.95080 -0.93099 -0.80162 -0.76348 -0.72163 -0.69983 -0.67987 -0.66019 -0.61979 -0.58055 -0.56376 -0.54139 -0.51257 -0.48140 -0.45570 -0.44821 -0.44124 -0.42716 -0.42253 -0.41173 -0.39560 -0.39361 -0.38357 -0.37694 -0.37350 -0.36733 -0.35959 -0.35360 -0.34650 -0.33163 -0.31728 -0.30918 -0.30637 -0.30327 -0.26021 -0.24845 -0.24035 -0.23461 -0.23013 -0.20917 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85914 0.97637 0.86890 1.34171 1.03661 0.98226 0.44838 0.24840 0.32291 1.13243 0.85924 0.95433 0.89766 0.97940 1.21128 1.21521 0.16734 0.42320 0.42816 1.13253 0.85916 0.97546 0.85897 1.29428 1.03541 1.04547 0.44484 0.28000 0.33113 1.17423 0.81420 0.72019 0.67590 0.86313 0.89273 0.92767 0.10313 0.15467 0.25260 1.17421 0.81417 0.71822 0.69923 0.91784 0.88443 0.89112 0.17229 0.15849 0.16119 1.17442 0.81379 0.75890 0.41881 0.92224 0.89294 0.75388 -0.09512 -0.17765 0.14323 1.17433 0.81376 0.74865 0.49828 0.90603 0.90408 0.80552 -0.04251 -0.13644 0.19287 1.17449 0.81378 0.76266 0.40755 0.91706 0.83935 0.79176 -0.08334 -0.06758 0.02932 1.17458 0.81362 0.78485 0.42733 0.93687 0.82232 0.72058 0.14842 0.09732 0.16301 1.17437 0.81402 0.75134 0.55384 0.91313 0.91909 0.78683 0.04102 0.21375 0.24406 1.17440 0.81399 0.75662 0.55708 0.91746 0.93613 0.75057 0.03622 0.19389 0.21110 1.17436 0.81395 0.75142 0.62086 0.89539 0.87913 0.84174 0.05338 0.19015 0.21533 1.17445 0.81411 0.75972 0.52945 0.94022 0.89892 0.75295 0.12939 0.00870 0.21076 1.17440 0.81414 0.75360 0.54082 0.93436 0.90189 0.77352 0.08994 0.04773 0.21486 1.17463 0.81388 0.80141 0.27017 0.86834 0.80923 0.76823 0.06875 0.09784 0.11949 1.17437 0.81432 0.75186 0.67083 0.70973 0.94340 0.97738 0.08351 0.17820 0.19982 0.50832 0.25041 0.51268 0.25144 0.50615 0.26163 0.50593 0.20019 0.51544 0.24383 0.51013 0.20856 0.50305 0.20123 0.51541 0.25185 0.51518 0.24759 0.51278 0.25103 0.50944 0.24848 0.50956 0.24943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.217227 -0.268252 -0.257252 -0.578448 -0.591201 0.394562 0.135431 0.414953 -0.088902 -0.411471 -0.347461 -0.435701 -0.218666 -0.245264 0.208040 -0.503418 0.241272 0.235886 0.232223 0.293881 0.240733 0.281317 0.295720 0.232740 0.237226 0.236188 0.242084 0.241009 0.00000 -4.36392276e-01 -9.13364183e-01 -3.34388787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1092 -2.3215 -0.8499 2.7097 -67.9405 -94.9503 -95.6854 3.0527 5.4396 -2.4608 18.2516 -8.7582 -9.4934 3.0527 5.4396 -2.4608 46.2190 36.4243 -31.6568 -24.0713 23.8097 11.5789 7.4377 12.3141 -15.7229 -18.0362 -4040.5024 -772.7588 -323.1127 35.9976 -20.7789 63.8094 -140.2957 -193.0830 -142.3815 -993.4392 -964.0863 -184.8445 -47.2664 -41.6390 19.1573 0 -727.3264699 5.653E-9 3.777E-5 13.5696057,-6.5115189,-7.0580869,2.2695974,4.0441911,-1.8295688 C01 [X(C13H12O3)] -0.4363923 -0.9133642 -0.3343888 @ 0.000012085 0.000019233 0.000003394 0.000121864 0.000068498 0.000066987 0.000055536 -0.000107118 -0.000080338 0.000044019 0.000012305 -0.000004420 -0.000028252 -0.000076431 0.000006529 -0.000005019 -0.000032864 -0.000006007 -0.000035370 -0.000059719 -0.000031519 -0.000041878 -0.000092455 -0.000062389 0.000048092 0.000063832 0.000012394 0.000000844 0.000037832 0.000027008 0.000003947 0.000015403 0.000019212 0.000026182 0.000097033 0.000043952 -0.000010992 -0.000007842 0.000003314 -0.000009787 0.000002497 -0.000015509 -0.000093952 0.000029786 0.000027558 -0.000089674 0.000012855 -0.000001753 -0.000016107 0.000009035 0.000011034 -0.000004623 0.000007546 -0.000000033 -0.000000006 0.000016782 0.000007934 -0.000015063 0.000010454 0.000022704 0.000001463 -0.000014324 -0.000003789 0.000007701 0.000002388 -0.000019032 0.000014771 -0.000003569 -0.000017347 0.000004813 -0.000009045 -0.000004026 -0.000001067 -0.000000046 0.000005078 -0.000002262 0.000011039 0.000000826 0.000008099 -0.000000986 -0.000017339 0.000004638 -0.000012120 0.000005577 204.13729999999993 AuxInfo=1/0/N:16,13,14,10,11,4,5,12,6,8,7,15,9,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:28O1OO1CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s6;s7;s8;s10;s11s13;s2s3s12;s2;s4;s4;s5;s5;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246595 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,13,14,10,11,4,5,12,6,8,7,15,9,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:28O1OO1CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s6;s7;s8;s10;s11s13;s2s3s12;s2;s4;s4;s5;s5;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11816.inp" -scrdir="/scratch/" chk=000246595-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 000246595 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000215 0.000057 0.017349 0.003812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.843471e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.7071992214 184 432 184 57 57 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,13,14,10,11,4,5,12,6,8,7,15,9,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:28O1OO1CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s6;s7;s8;s10;s11s13;s2s3s12;s2;s4;s4;s5;s5;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.839382 0.000000 5.210672 2.332036 0.000000 4.220658 5.743728 4.323231 0.000000 3.751807 4.497112 3.043430 1.548552 0.000000 3.697166 6.540360 5.485826 1.518482 2.542222 0.000000 2.413907 6.135570 5.566138 2.550679 2.910756 1.427922 0.000000 2.432985 3.666804 3.074214 2.529857 1.515550 2.945023 2.573979 0.000000 1.271808 4.772846 4.571081 2.959060 2.586764 2.545858 1.493888 1.517639 0.000000 4.854995 7.947735 6.795255 2.558975 3.812829 1.415378 2.446123 4.358111 3.827586 0.000000 2.846282 7.275481 6.919158 3.857805 4.305368 2.469813 1.421580 3.867144 2.507228 2.822106 0.000000 2.806801 2.347770 2.470672 3.738514 2.574103 4.282061 3.794101 1.369855 2.459908 5.697264 4.964090 0.000000 5.079143 8.848779 7.932328 3.857502 4.951889 2.459313 2.826018 5.219549 4.319368 1.412045 2.439784 6.527066 0.000000 4.249386 8.556062 7.989001 4.370591 5.154613 2.852447 2.454546 5.025220 3.806253 2.453901 1.405768 6.222222 1.418113 0.000000 4.275755 1.403798 1.260145 4.426892 3.132895 5.326577 5.099639 2.537093 3.877941 6.717885 6.355763 1.477555 7.706112 7.553229 0.000000 6.312020 1.480607 2.723846 6.772367 5.513147 7.746080 7.485478 4.950463 6.178218 9.130517 8.683061 3.720414 10.126383 9.929296 2.439642 0.000000 4.481388 5.634065 4.337364 1.109323 2.177146 2.158742 3.055168 2.838522 3.317720 3.074139 4.322312 3.816228 4.331231 4.840476 4.411176 6.617441 0.000000 5.256798 6.497615 4.777051 1.105148 2.184933 2.164692 3.427163 3.480592 3.985734 2.693012 4.610204 4.642775 4.088401 4.877047 5.127082 7.386256 1.773701 0.000000 4.049021 5.032986 3.536061 2.171601 1.110514 2.824790 3.140503 2.139022 2.951637 3.933578 4.388611 3.166435 4.978256 5.169911 3.695198 6.006128 3.082738 2.478481 0.000000 4.580875 4.118787 2.245644 2.204200 1.100761 3.501492 3.970704 2.161898 3.511175 4.692402 5.380354 2.720424 5.924514 6.214852 2.721038 4.897097 2.502359 2.549536 1.777048 0.000000 5.823190 8.457582 7.063711 2.763890 4.162560 2.173433 3.440231 4.990642 4.714686 1.096473 3.918566 6.313074 2.176468 3.445945 7.165590 9.532534 3.193186 2.477802 4.282642 4.866344 0.000000 2.490194 7.260040 7.233941 4.712921 4.910124 3.447335 2.163394 4.170899 2.672782 3.916670 1.095030 5.052602 3.444700 2.187644 6.509820 8.714585 5.130670 5.549331 4.978253 5.965323 5.013136 0.000000 2.417063 2.440722 3.378549 4.561099 3.539819 4.842300 4.068184 2.119461 2.598357 6.230697 5.015220 1.096024 6.879311 6.363661 2.191156 3.920859 4.585741 5.546042 4.070671 3.802192 6.963529 4.875486 0.000000 6.152418 9.917210 8.920155 4.733300 5.917195 3.448220 3.921905 6.286806 5.415256 2.175812 3.433053 7.604537 1.095905 2.182494 8.752369 11.173826 5.167297 4.786040 5.901357 6.845331 2.502724 4.355374 7.972398 0.000000 4.909829 9.448322 9.007307 5.465586 6.215012 3.947461 3.448434 5.997469 4.681140 3.445666 2.174807 7.134780 2.183939 1.095025 8.510508 10.853209 5.912528 5.952306 6.185659 7.285810 4.349367 2.531536 7.170494 2.514887 0.000000 6.757490 2.056644 3.790698 7.691578 6.449278 8.571954 8.185935 5.720011 6.807004 9.971790 9.300630 4.402825 10.896467 10.596535 3.319716 1.098723 7.502725 8.370318 6.945436 5.912003 10.434332 9.223843 4.350713 11.961324 11.470993 0.000000 6.699676 2.131378 2.704009 6.955675 5.583521 7.970635 7.764357 5.197135 6.495492 9.337789 8.982066 4.078237 10.362565 10.206109 2.730171 1.103289 6.946481 7.462776 5.895894 4.915231 9.702334 9.043384 4.411201 11.397606 11.142279 1.817052 0.000000 6.767986 2.131623 2.707129 6.681455 5.571524 7.787045 7.692651 5.190934 6.493705 9.125690 8.957735 4.081699 10.205928 10.133412 2.733624 1.103291 6.388363 7.224939 6.186943 4.821148 9.426921 9.092888 4.425056 11.219615 11.099863 1.816975 1.796166 0.000000 C13H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,13,14,10,11,4,5,12,6,8,7,15,9,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:28O1OO1CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s6;s7;s8;s10;s11s13;s2s3s12;s2;s4;s4;s5;s5;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5301579 0.2470279 0.2155633 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= 7260 NPrTT= 37500 LenC2= 6458 LenP2D= 21627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.03D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.045450226125 -727.122588594980 -0.077138368855 -727.168496651526 -0.045908056547 -726.849061230093 0.319435421433 -727.305153631177 -0.456092401084 -727.324469374397 -0.019315743220 -727.326239511743 -0.001770137346 -727.326402291180 -0.000162779437 -727.326429437629 -0.000027146449 -727.326435528292 -0.000006090663 -727.326461745333 -0.000026217041 -727.326461291172 0.000000454161 -727.326462008196 -0.000000717024 -727.326462027756 -0.000000019560 -727.326462063029 -0.000000035273 -727.326462064746 -0.000000001717 -727.326462064874 -0.000000000128 -727.326462064920 -0.000000000046 -727.326462064927 -0.000000000007 -727.326462065 19 7.237982613393e+02 -3.704570609705e+03 1.249738687079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 5.99D+02 1.49D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.90D+02 2.75D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 6.79D-01 7.03D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 4.03D-04 2.14D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 5.44D-08 2.41D-05. 9 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 7.08D-12 3.51D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.64D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.248 -8.229 147.177 3.134 0.957 73.636 432.903 -32.506 342.335 10.466 -0.323 118.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.600S 2018-01-29T19:48:00.000+01:00 -18.81047 -18.76378 -18.75728 -10.03373 -9.99331 -9.95169 -9.94220 -9.93570 -9.92636 -9.92594 -9.92590 -9.91952 -9.91933 -9.91836 -9.91729 -9.91058 -1.00906 -0.95080 -0.93098 -0.80163 -0.76348 -0.72163 -0.69984 -0.67987 -0.66019 -0.61979 -0.58056 -0.56376 -0.54139 -0.51257 -0.48140 -0.45569 -0.44821 -0.44124 -0.42715 -0.42253 -0.41173 -0.39561 -0.39361 -0.38356 -0.37694 -0.37350 -0.36732 -0.35959 -0.35360 -0.34650 -0.33163 -0.31728 -0.30917 -0.30637 -0.30328 -0.26021 -0.24844 -0.24035 -0.23461 -0.23012 -0.20917 -0.12785 -0.07248 -0.05033 -0.00827 0.03410 0.04436 0.08353 0.09203 0.09680 0.10228 0.11012 0.12206 0.12989 0.13720 0.14785 0.15040 0.15866 0.16247 0.17058 0.17204 0.17571 0.18612 0.19492 0.20467 0.21022 0.21720 0.22263 0.22648 0.24527 0.25495 0.25967 0.26090 0.27144 0.27533 0.28184 0.28563 0.30222 0.30514 0.31447 0.32548 0.33349 0.33732 0.34658 0.34728 0.35938 0.36365 0.36891 0.37657 0.37947 0.38666 0.40470 0.40913 0.41781 0.43057 0.43602 0.44486 0.45400 0.47854 0.48346 0.48889 0.49522 0.51835 0.53437 0.53939 0.54651 0.57073 0.59374 0.59730 0.61895 0.62639 0.66350 0.67654 0.69596 0.71237 0.73554 0.75387 0.76729 0.78562 0.80832 0.81269 0.82057 0.82996 0.85362 0.88126 0.90033 0.92370 0.93173 0.95163 0.97468 0.98074 0.98960 1.00763 1.04298 1.05014 1.07711 1.09526 1.09938 1.13064 1.15087 1.19609 1.20025 1.21391 1.22644 1.30037 1.30602 1.37836 1.40485 1.45663 1.65149 1.68377 1.73631 22.26518 22.43100 22.49116 22.50462 22.54718 22.56493 22.60088 22.62923 22.67054 22.68993 22.69561 22.74406 22.77411 41.50049 41.54256 41.55262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.217263 -0.268267 -0.257281 -0.578494 -0.591113 0.394415 0.135446 0.415209 -0.089080 -0.411263 -0.347384 -0.435851 -0.218750 -0.245200 0.208118 -0.503448 0.241312 0.235903 0.232193 0.293855 0.240684 0.281257 0.295760 0.232780 0.237195 0.236192 0.242079 0.240997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.217263 -0.268267 -0.257281 -0.101279 -0.065066 0.394415 0.135446 0.415209 -0.089080 -0.170579 -0.066128 -0.140091 0.014030 -0.008005 0.208118 0.215821 0.00000 4.44452062e-01 -9.60438987e-01 -1.29653303e-01 2.57248245e+02 -8.22947144e+00 1.47176831e+02 3.13446690e+00 9.57223004e-01 7.36359539e+01 -6.5330 0.0002 0.0004 0.0007 2.9381 6.0629 27.9385 50.6823 88.2533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9184 50.6808 88.2511 95.9574 112.6910 118.0459 159.3256 207.7623 231.0756 249.9367 258.9210 299.4560 340.4493 378.8845 435.5524 440.1080 478.5788 488.7517 539.2477 595.2159 621.1586 675.8521 689.1271 708.1442 718.8896 748.4006 792.0581 803.1688 840.0633 885.6126 891.2663 925.3177 946.3827 977.1075 986.5151 1005.4761 1014.5672 1029.1990 1038.0007 1095.5051 1111.5010 1116.1167 1145.1947 1149.1123 1166.9861 1174.5151 1208.1725 1235.6625 1251.0213 1286.2866 1312.2628 1334.0604 1372.4434 1387.8476 1421.6936 1442.6646 1451.6830 1457.5626 1461.4438 1467.9720 1477.7897 1538.7424 1580.8681 1604.9362 1612.4969 1648.8471 2966.5657 2977.1679 3002.4992 3045.5000 3088.5917 3102.2018 3123.7320 3139.3290 3147.5241 3149.9744 3152.0960 3167.8321 5.2644 5.8130 3.7391 1.8803 1.6501 4.5374 3.3124 3.7603 5.5593 5.6002 2.9565 5.0045 6.9423 3.1397 4.1055 3.7104 4.7294 3.7957 5.2690 6.5797 3.2602 5.8678 3.4639 5.2864 4.2668 1.7483 3.1218 2.2438 4.7617 2.8026 1.3544 5.1672 1.5370 1.4274 3.0044 1.3525 3.3361 2.2808 2.1720 2.2193 1.2695 2.4416 1.9577 1.4512 1.3282 1.0883 2.1498 1.6576 2.0729 1.4404 1.6969 1.6548 1.8249 6.3028 1.1947 2.4318 1.0497 1.2324 1.0518 1.1188 1.9511 10.8128 6.8634 8.5278 6.6293 8.5853 1.0692 1.0640 1.0298 1.0963 1.0925 1.1042 1.0869 1.0896 1.0898 1.1044 1.0938 1.1002 0.0024 0.0088 0.0172 0.0102 0.0123 0.0373 0.0495 0.0956 0.1749 0.2061 0.1168 0.2644 0.4741 0.2656 0.4589 0.4234 0.6382 0.5342 0.9027 1.3734 0.7411 1.5792 0.9692 1.5619 1.2992 0.5769 1.1539 0.8528 1.9799 1.2951 0.6339 2.6067 0.8111 0.8029 1.7227 0.8056 2.0233 1.4234 1.3788 1.5693 0.9240 1.7920 1.5127 1.1290 1.0657 0.8845 1.8489 1.4912 1.9115 1.4042 1.7217 1.7352 2.0252 7.1526 1.4227 2.9820 1.3034 1.5426 1.3236 1.4205 2.5105 15.0841 10.1061 12.9421 10.1559 13.7520 5.5438 5.5564 5.4699 5.9910 6.1404 6.2606 6.2487 6.3268 6.3610 6.4565 6.4028 6.5049 2.2725 1.3568 1.5984 0.6541 0.0102 2.1848 1.3909 2.5090 2.6688 8.3576 7.5552 24.6413 4.6191 4.4171 2.8054 2.6212 1.4398 5.2593 3.9477 22.3324 1.8478 3.9917 1.0755 6.0922 16.3864 64.0426 5.2383 12.6983 6.6176 24.3220 0.0461 54.4696 26.1266 4.7993 4.1640 0.5734 6.4468 29.3932 1.0252 6.2756 0.1247 163.2101 242.7221 20.4086 55.5918 0.5300 1.6666 11.3894 173.8666 169.1696 75.4825 1.3674 39.9769 6.3095 25.9942 27.4501 14.7794 14.0648 12.7038 23.2107 4.9754 148.4883 27.2044 119.5840 27.1275 28.6409 4.8417 25.7552 38.0035 23.1790 3.8323 27.2450 3.7879 12.4248 0.9619 19.2576 10.9515 31.6223 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 0.23 0.03 -0.03 -0.16 0.00 0.02 0.08 -0.04 0.00 0.12 0.00 0.03 0.17 -0.03 0.00 0.01 0.00 0.00 0.04 0.00 0.02 0.14 0.00 0.02 0.15 -0.04 0.00 -0.11 0.01 -0.01 -0.05 0.01 0.01 0.07 -0.02 -0.01 -0.21 0.00 -0.01 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