Gaussian 09 GINC-KIMIK2106 CBGUSER 000153235 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:27OOC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s3;s7;s8;s9s10;s1;s2;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9437.inp" -scrdir="/scratch/" chk=000153235.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153235 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 16 16 12 12 12 12 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 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 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 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 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 4 12 6 13 5 7 8 5 6 14 15 16 9 17 10 18 11 19 11 20 21 22 23 24 25 26 27 1.382 1.4135 1.4214 1.4212 1.4546 1.3949 1.3949 1.3531 1.4995 1.0878 1.0954 1.0973 1.3948 1.0875 1.3949 1.0875 1.3948 1.086 1.3949 1.086 1.0861 1.0947 1.0949 1.0966 1.0934 1.0944 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 5 5 7 1 1 5 3 3 4 2 2 2 4 4 15 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 1 1 1 22 22 23 2 2 2 25 25 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 7 8 8 5 6 6 4 14 14 4 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.705 111.5303 119.9935 120.0118 119.9947 121.3443 115.6462 123.009 126.2533 114.4394 119.3067 109.1823 110.4194 108.5687 111.4554 110.2049 106.9525 120.0098 120.8725 119.1177 119.9975 120.8753 119.1272 119.9921 120.0114 119.9965 119.9971 120.0071 119.9958 120.0089 119.9903 120.0009 107.7735 111.122 112.4233 107.1356 107.4325 110.6955 108.3347 110.5555 110.5197 108.5881 108.585 110.1918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 4 13 13 13 6 6 6 7 7 8 8 5 5 8 8 5 5 7 7 1 1 6 6 1 1 1 5 5 5 3 3 17 17 3 3 18 18 7 7 19 19 8 8 20 20 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 12 12 12 6 6 6 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 6 22 23 24 4 15 16 25 26 27 4 14 4 14 9 17 9 17 10 18 10 18 3 14 3 14 2 15 16 2 15 16 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 119.9932 -59.7375 -162.4738 80.4278 -44.2703 -179.9993 57.1289 -59.8252 179.9918 61.116 -61.1571 -88.422 91.8655 91.5779 -88.1347 -179.984 0.0158 0.0161 -179.9841 179.9864 0.0146 -0.0138 -179.9855 0.3334 -179.9667 -179.956 -0.2562 -60.2605 61.9905 -179.4239 120.0138 -117.7352 0.8504 -0.0138 -179.9984 179.9864 0.0018 0.009 -179.994 179.9812 -0.0217 0.009 -179.9944 179.9936 -0.0098 -0.0066 179.9968 179.9964 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5239 LenP2D= 17711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00453 0.00649 0.00753 0.01063 0.01395 0.02026 0.02052 0.02144 0.02155 0.02157 0.02157 0.02162 0.02167 0.02187 0.02317 0.02363 0.03078 0.06927 0.07420 0.09340 0.09982 0.10412 0.10614 0.11618 0.12296 0.13887 0.15852 0.15987 0.15995 0.16001 0.16008 0.16026 0.16050 0.16136 0.16369 0.16506 0.17078 0.21983 0.22033 0.22225 0.22734 0.23623 0.24302 0.25681 0.25825 0.29967 0.33238 0.33644 0.33962 0.34178 0.34303 0.34341 0.34413 0.34462 0.34908 0.35080 0.35184 0.35272 0.35276 0.35451 0.35814 0.38285 0.38764 0.41898 0.42212 0.42778 0.44863 0.45579 0.46381 0.47096 0.49225 0.50441 0.55113 0.61642 RFO step: Lambda=-1.77702160D-08. 1 2 0.00092590 0.00000061 0.00000035 0.00000003 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 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 2.65442 2.78274 2.79898 2.76772 2.77358 2.70006 2.69998 2.59690 2.85180 2.07399 2.10667 2.09484 2.66215 2.07472 2.66575 2.06287 2.67467 2.07144 2.67399 2.07212 2.07093 2.08552 2.09261 2.07956 2.08057 2.09878 2.10134 2.07976 1.94421 2.05744 2.16994 2.05580 2.09044 2.07939 2.11329 2.27308 2.00947 2.00061 1.91477 1.89890 1.92063 1.94351 1.90036 1.88551 2.11949 2.07715 2.08654 2.10452 2.07414 2.10451 2.09576 2.09187 2.09555 2.10937 2.08432 2.08950 2.08141 2.10010 2.10167 1.93224 1.93527 1.82972 1.93102 1.92633 1.90678 1.85348 1.94443 1.94938 1.90800 1.91066 1.89719 3.05969 -0.06912 0.85745 -1.29278 2.93473 3.12992 0.99989 -1.06277 -3.13837 1.06889 -1.05648 -3.12008 0.02904 0.01897 -3.11510 3.13741 -0.00542 -0.00181 3.13855 -3.13611 0.00969 0.00294 -3.13445 -0.02468 3.10942 3.10388 -0.04521 -1.18842 0.91477 2.99193 1.96613 -2.21387 -0.13671 -0.00050 3.14059 -3.14085 0.00024 -0.00181 -3.14121 3.13551 -0.00388 0.00170 3.14131 -3.13938 0.00023 -0.00056 -3.14017 3.13883 -0.00078 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00003 -0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00012 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00114 0.00117 -0.00040 -0.00037 -0.00028 -0.00018 -0.00018 -0.00018 -0.00006 -0.00007 -0.00005 -0.00033 -0.00034 -0.00029 -0.00031 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00010 0.00012 0.00007 0.00009 -0.00043 -0.00040 -0.00042 -0.00040 -0.00037 -0.00039 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00009 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 0.00008 0.00000 0.00002 -0.00001 0.00001 -0.00008 0.00007 0.00009 -0.00007 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00008 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00008 0.00000 -0.00017 0.00010 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00031 0.00011 -0.00023 -0.00023 -0.00037 -0.00044 -0.00043 -0.00039 0.00004 0.00005 0.00004 -0.00044 -0.00040 -0.00036 -0.00032 0.00002 0.00005 -0.00005 -0.00002 -0.00006 -0.00011 0.00002 -0.00003 0.00020 0.00016 0.00041 0.00036 -0.00031 -0.00032 -0.00028 -0.00051 -0.00052 -0.00048 0.00007 0.00006 0.00004 0.00003 -0.00001 0.00004 0.00005 0.00010 -0.00005 -0.00005 -0.00004 -0.00005 0.00002 0.00003 -0.00003 -0.00002 0.00006 0.00008 0.00000 0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00014 0.00007 0.00003 -0.00002 -0.00001 0.00000 -0.00008 0.00008 0.00007 -0.00003 -0.00004 -0.00001 0.00002 -0.00006 -0.00001 0.00007 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00004 0.00006 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00145 0.00128 -0.00063 -0.00060 -0.00066 -0.00061 -0.00061 -0.00057 -0.00002 -0.00002 -0.00001 -0.00077 -0.00074 -0.00066 -0.00063 0.00002 0.00007 -0.00008 -0.00003 -0.00005 -0.00011 0.00006 0.00001 0.00030 0.00028 0.00048 0.00045 -0.00073 -0.00072 -0.00070 -0.00090 -0.00089 -0.00087 0.00007 0.00007 0.00002 0.00002 -0.00003 0.00003 0.00003 0.00008 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 0.00003 -0.00004 -0.00003 2.65448 2.78281 2.79899 2.76773 2.77350 2.70006 2.69999 2.59690 2.85179 2.07400 2.10664 2.09483 2.66216 2.07471 2.66573 2.06287 2.67465 2.07143 2.67399 2.07211 2.07092 2.08551 2.09257 2.07956 2.08057 2.09877 2.10131 2.07963 1.94427 2.05748 2.16992 2.05579 2.09044 2.07931 2.11336 2.27316 2.00944 2.00057 1.91477 1.89893 1.92057 1.94350 1.90043 1.88549 2.11950 2.07718 2.08651 2.10453 2.07411 2.10454 2.09576 2.09187 2.09556 2.10937 2.08434 2.08947 2.08141 2.10012 2.10165 1.93224 1.93522 1.82978 1.93102 1.92628 1.90683 1.85353 1.94442 1.94935 1.90797 1.91065 1.89720 3.06114 -0.06784 0.85682 -1.29338 2.93407 3.12931 0.99928 -1.06333 -3.13839 1.06887 -1.05649 -3.12084 0.02830 0.01832 -3.11573 3.13743 -0.00535 -0.00189 3.13851 -3.13616 0.00958 0.00301 -3.13444 -0.02438 3.10970 3.10435 -0.04476 -1.18915 0.91405 2.99123 1.96522 -2.21476 -0.13758 -0.00042 3.14066 -3.14082 0.00026 -0.00184 -3.14118 3.13554 -0.00380 0.00166 3.14126 -3.13943 0.00018 -0.00054 -3.14014 3.13879 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.003038 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.601719e-08 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 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 4 12 6 13 5 7 8 5 6 14 15 16 9 17 10 18 11 19 11 20 21 22 23 24 25 26 27 1.4047 1.4726 1.4812 1.4646 1.4677 1.4288 1.4288 1.3742 1.5091 1.0975 1.1148 1.1085 1.4088 1.0979 1.4107 1.0916 1.4154 1.0962 1.415 1.0965 1.0959 1.1036 1.1074 1.1005 1.101 1.1106 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 5 5 7 1 1 5 3 3 4 2 2 2 4 4 15 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 1 1 1 22 22 23 2 2 2 25 25 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 7 8 8 5 6 6 4 14 14 4 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 119.1617 111.3947 117.8828 124.3282 117.7889 119.7734 119.1401 121.0824 130.238 115.1343 114.6265 109.7084 108.7992 110.0439 111.3547 108.8825 108.0317 121.4379 119.0121 119.55 120.5803 118.8397 120.5796 120.0785 119.8551 120.0664 120.858 119.4226 119.7193 119.2562 120.3271 120.4166 110.7092 110.8826 104.8354 110.6391 110.3704 109.2507 106.1963 111.4074 111.6911 109.3203 109.473 108.7012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 4 13 13 13 6 6 6 7 7 8 8 5 5 8 8 5 5 7 7 1 1 6 6 1 1 1 5 5 5 3 3 17 17 3 3 18 18 7 7 19 19 8 8 20 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 12 12 12 6 6 6 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 6 22 23 24 4 15 16 25 26 27 4 14 4 14 9 17 9 17 10 18 10 18 3 14 3 14 2 15 16 2 15 16 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 175.3073 -3.9604 49.1285 -74.0708 168.1476 179.3312 57.2893 -60.8921 -179.8153 61.2427 -60.532 -178.7671 1.6639 1.087 -178.482 179.7601 -0.3107 -0.1037 179.8254 -179.6856 0.555 0.1686 -179.5908 -1.4142 178.1566 177.839 -2.5902 -68.0913 52.4126 171.4247 112.6509 -126.8453 -7.8331 -0.0284 179.9425 -179.9572 0.0137 -0.1037 -179.9778 179.6515 -0.2226 0.0973 179.9839 -179.8735 0.0131 -0.0319 -179.9184 179.8418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:27OOC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s3;s7;s8;s9s10;s1;s2;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876169 0.000000 2.932189 4.710339 0.000000 1.381971 2.381032 2.504924 0.000000 2.384571 3.453012 1.454605 1.353111 0.000000 2.439681 1.421371 3.884456 1.499475 2.507980 0.000000 3.574839 5.724348 1.394930 3.360433 2.467869 4.711978 0.000000 3.623391 5.231757 1.394884 3.382188 2.468057 4.725945 2.415986 0.000000 4.636104 6.966549 2.416099 4.634098 3.746980 6.046592 1.394804 2.789869 0.000000 4.673636 6.567833 2.416017 4.649917 3.747115 6.057529 2.789648 1.394927 2.416034 0.000000 5.101340 7.329066 2.789699 5.161216 4.244304 6.618549 2.415755 2.416016 1.394781 1.394890 0.000000 1.413528 3.437748 3.930353 2.299830 3.361068 2.859825 4.172438 4.836016 5.226008 5.769666 5.937118 0.000000 4.202361 1.421160 6.019683 3.664706 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-0.37276 -0.13167 0.73490 0.79320 0.32627 -0.58292 -0.95644 -1.20125 0.18605 -0.35199 -0.28583 -0.36718 0.17458 0.18657 -0.21656 0.40969 0.06523 0.03678 -0.03548 -0.05380 0.01812 -0.18308 -0.09420 -0.02150 0.14996 -0.16100 -0.13441 -0.08826 -0.08212 -0.03932 -0.05078 0.05805 0.00530 -0.12094 -0.15094 0.02460 0.06145 -0.04901 0.11529 0.12752 0.02885 -0.19389 -0.00933 -0.12201 -0.16403 -0.20625 0.19917 0.09058 0.16988 0.06759 -0.24568 -0.08387 0.48593 -0.47681 -0.24573 -0.71858 0.43566 0.55537 0.61203 0.68223 -0.38974 -0.50890 -0.48488 -0.28015 0.20484 -1.14461 -0.83198 0.72530 -0.07025 -0.15093 1.15674 0.01234 -0.32855 -0.19606 1.01921 -0.34783 -0.35883 -0.05427 -0.01133 -0.02552 0.01137 0.09989 0.01205 -0.34891 -0.04504 -0.00476 -0.00426 -0.15972 0.07249 0.03776 -0.00521 0.07635 0.00860 -0.00085 0.01305 -0.00376 0.03907 -0.00166 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 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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13224 0.85947 0.94060 0.89646 1.33375 0.99764 1.13552 0.43619 0.16070 0.33705 1.13231 0.85944 0.94276 0.88983 0.99516 1.29651 1.15432 0.16808 0.42247 0.36946 1.17431 0.81391 0.75985 0.37618 0.90953 0.88354 0.83652 -0.11242 -0.08692 0.02865 1.17444 0.81395 0.77189 0.28847 0.93729 0.82337 0.77161 -0.02314 0.08798 -0.01900 1.17430 0.81399 0.74658 0.53584 0.91539 0.84805 0.88308 0.05646 0.26275 0.26003 1.17430 0.81415 0.74546 0.62459 0.87362 0.92960 0.83964 0.08729 0.19365 0.13804 1.17436 0.81399 0.75320 0.52946 0.91460 0.87814 0.83861 0.08394 0.18542 0.23924 1.17437 0.81399 0.75420 0.53276 0.91852 0.88706 0.82432 0.09755 0.21478 0.17182 1.17438 0.81411 0.75611 0.50187 0.91709 0.88297 0.82516 0.04865 0.15932 0.14979 1.17438 0.81411 0.75664 0.50346 0.91429 0.88003 0.83020 0.01554 0.12671 0.21236 1.17438 0.81414 0.75530 0.51522 0.93030 0.87033 0.82556 0.15400 0.05802 0.14999 1.17427 0.81430 0.74706 0.67222 0.94868 0.75605 0.97003 0.17656 0.08175 0.22146 1.17429 0.81432 0.75119 0.64089 0.75037 0.96109 0.95509 0.06625 0.18635 0.20448 0.51727 0.23421 0.52269 0.27307 0.52078 0.26530 0.52019 0.24178 0.51874 0.23159 0.52125 0.24995 0.52089 0.24880 0.52095 0.24822 0.51709 0.24146 0.51933 0.25386 0.51816 0.27529 0.51739 0.24170 0.51995 0.28014 0.51995 0.28178 1.7303 -1.3481 -2.3706 3.2297 -62.2847 -70.8361 -79.1291 -1.3112 -6.8782 1.4126 8.4652 -0.0861 -8.3791 -1.3112 -6.8782 1.4126 15.9185 -4.5064 1.4778 -3.4128 -0.6733 -0.0605 -7.7831 4.0838 5.3418 -14.0725 -3069.2790 -561.2796 -310.3071 74.5282 -46.8198 -14.6580 -0.0425 13.8431 -2.8813 -655.0491 -654.0559 -130.5643 28.0109 6.3906 -0.2774 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:27OOC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s3;s7;s8;s9s10;s1;s2;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069689 0.000000 3.021582 4.787449 0.000000 1.404660 2.445165 2.578461 0.000000 2.403879 3.461419 1.467717 1.374222 0.000000 2.512951 1.481159 3.929198 1.509108 2.511420 0.000000 4.434137 5.838835 1.428810 3.806161 2.481362 4.965846 0.000000 2.933141 5.403122 1.428767 3.163921 2.561392 4.665576 2.446706 0.000000 5.425279 7.137917 2.475028 5.037631 3.790612 6.300451 1.408751 2.830371 0.000000 4.284944 6.785113 2.466184 4.568949 3.838411 6.064650 2.813003 1.410653 2.441950 0.000000 5.372501 7.554577 2.863352 5.354587 4.329312 6.774273 2.446733 2.457610 1.415374 1.415013 0.000000 1.472560 3.072022 4.490049 2.481394 3.741606 2.858657 5.897366 4.307251 6.887338 5.586388 6.763497 0.000000 4.415428 1.464615 6.121648 3.758321 4.720003 2.433441 7.076290 6.823776 8.424679 8.213042 8.935794 4.145072 0.000000 3.362987 3.580458 2.174189 2.085659 1.097510 2.627753 2.616183 3.496955 4.024129 4.640141 4.862078 4.566590 4.621967 0.000000 2.790031 2.121514 4.620078 2.178399 3.288884 1.114801 5.709397 5.208899 7.004254 6.601198 7.395221 2.698899 2.656517 3.480898 0.000000 3.415009 2.132652 4.044054 2.142212 2.584972 1.108541 4.804915 5.053128 6.200870 6.392469 6.890902 3.941327 2.701911 2.228561 1.799087 0.000000 4.949421 5.810865 2.183683 4.039604 2.669074 4.925778 1.097894 3.442367 2.171525 3.910890 3.438775 6.364917 6.901890 2.329182 5.714438 4.525509 0.000000 2.199238 5.003347 2.176617 2.888381 2.794770 4.370548 3.435333 1.091622 3.921976 2.179078 3.447829 3.417430 6.431873 3.867018 4.788862 4.979730 4.343472 0.000000 6.463870 7.976007 3.463523 5.966342 4.654530 7.133660 2.173383 3.926517 1.096160 3.438185 2.181614 7.930828 9.200708 4.689383 7.861463 6.906219 2.495895 5.018112 0.000000 4.702902 7.412465 3.454975 5.256518 4.727503 6.764900 3.909518 2.170721 3.436239 1.096520 2.177848 5.837104 8.858505 5.615102 7.218988 7.214940 5.007407 2.504710 4.345903 0.000000 6.383085 8.629902 3.959238 6.436981 5.425059 7.866491 3.441151 3.450036 2.184184 2.184815 1.095889 7.736846 10.019992 5.934878 8.472614 7.983776 4.344655 4.353355 2.517909 2.513454 0.000000 2.129731 2.338309 5.006333 2.720609 4.055089 2.631503 6.363460 5.009643 7.449252 6.332182 7.443736 1.103607 3.277965 4.715325 2.562955 3.732173 6.707539 4.198231 8.457350 6.647683 8.446636 0.000000 2.134758 3.550603 4.936968 2.896518 4.136491 3.038656 6.300194 4.814436 7.308084 6.073904 7.218645 1.107362 4.390408 4.881675 2.479756 4.038920 6.717949 3.974434 8.330198 6.329195 8.188202 1.818165 0.000000 2.051649 3.986115 4.928054 3.337349 4.453071 3.916342 6.356579 4.428835 7.182566 5.550149 6.845806 1.100456 5.068339 5.385442 3.797344 4.994103 6.963647 3.398949 8.261950 5.596110 7.734585 1.809541 1.800224 0.000000 5.008456 2.063212 6.790020 4.507469 5.461976 3.358785 7.752660 7.412084 9.061331 8.771497 9.524534 4.638944 1.100992 5.407017 3.648618 3.687896 7.607871 6.976217 9.841124 9.366933 10.588797 3.630199 5.030416 5.415168 0.000000 5.036287 2.136828 6.263372 4.112058 4.824344 2.721865 7.032941 7.160280 8.420349 8.525754 9.094549 4.991218 1.110629 4.471099 3.047918 2.516307 6.688805 6.921958 9.095106 9.273019 10.182931 4.236032 5.171236 5.976032 1.804106 0.000000 4.603317 2.141374 6.615404 4.106416 5.208472 2.721064 7.646493 7.230680 8.991167 8.639943 9.440330 4.055786 1.111980 5.190682 2.462070 3.098159 7.517179 6.745131 9.804373 9.230310 10.526685 3.238435 4.048354 4.988931 1.806915 1.806088 0.000000 1.8987547 0.3497983 0.3044886 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5193 LenP2D= 17442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.29D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.961833332060 -577.030056552935 -0.068223220875 -577.156035822380 -0.125979269445 -577.166872112504 -0.010836290124 -577.173021031184 -0.006148918679 -577.174503436552 -0.001482405369 -577.174518540934 -0.000015104381 -577.174521436064 -0.000002895130 -577.174560381734 -0.000038945670 -577.174560497383 -0.000000115649 -577.174560505648 -0.000000008265 -577.174560562198 -0.000000056550 -577.174560564746 -0.000000002548 -577.174560564775 -0.000000000028 -577.174560564806 -0.000000000031 -577.174560564794 0.000000000012 -577.174560565 16 5.752364243117e+02 -2.864550479586e+03 9.530059139663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80763750e-01 -5.30388649e-01 -9.32672199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019529086 0.014758115 0.013338009 -0.005785576 0.006046610 0.029778410 0.004303857 -0.004535166 0.002991757 0.001359980 0.015411459 -0.013673470 0.014465669 0.004573815 -0.006841592 -0.009072301 0.003623397 -0.014129935 -0.004138216 -0.010107176 -0.006351917 -0.001568331 0.011352076 0.007059638 -0.006564594 -0.008015938 -0.003923066 -0.004489592 0.007139186 0.006014430 -0.013253067 -0.001288360 0.003860452 0.008405183 -0.031183846 0.010933359 0.010895636 0.003663650 0.003263898 0.007544395 0.005941603 -0.003975741 0.005582337 -0.011736939 -0.003508191 -0.004411641 0.003439182 -0.010676258 0.004615165 -0.002712632 -0.003416205 0.005446072 0.002641866 0.000951384 -0.003861753 -0.005256594 -0.002323615 -0.002669060 0.004461112 0.004387745 -0.006640078 -0.000656722 0.001952335 -0.002849490 -0.001762943 0.005086948 0.009529109 -0.002450862 -0.002099262 -0.000699465 -0.002489207 -0.007741725 0.001160068 0.002276295 0.005042200 0.004138255 0.005516313 -0.010660961 0.008086526 -0.008648292 -0.005338625 0.031183846 0.008657053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.204947832355 -577.204967025146 -0.000019192790 -577.204967042053 -0.000000016907 -577.204967141984 -0.000000099932 -577.204967163762 -0.000000021778 -577.204967168922 -0.000000005160 -577.204967169052 -0.000000000130 -577.204967169063 -0.000000000011 -577.204967169073 -0.000000000010 -577.204967169 9 5.742863657849e+02 -2.832333065629e+03 9.375337974586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 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 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 -18.788896 -18.771148 -9.959350 -9.957813 -9.943917 -9.943489 -9.905717 -9.894279 -9.893915 -9.893024 -9.892594 -9.891948 -9.884954 -0.963369 -0.934470 -0.764277 -0.722851 -0.677538 -0.660157 -0.649848 -0.617627 -0.589920 -0.535349 -0.526931 -0.496260 -0.462612 -0.442171 -0.437548 -0.427998 -0.407001 -0.400764 -0.395710 -0.382352 -0.375037 -0.364498 -0.358032 -0.346745 -0.340233 -0.321607 -0.302579 -0.295056 -0.286401 -0.279008 -0.259191 -0.235323 -0.213431 -0.211937 -0.171027 -0.053277 -0.022749 0.019822 0.040451 0.061312 0.086793 0.093959 0.110357 0.118675 0.120526 0.124427 0.130163 0.143037 0.146639 0.155148 0.156555 0.166177 0.173023 0.185564 0.185851 0.192119 0.205608 0.221795 0.230626 0.232193 0.247391 0.254119 0.260969 0.265772 0.275992 0.287169 0.296086 0.298250 0.307470 0.315594 0.322669 0.331464 0.339807 0.343267 0.365349 0.375931 0.377253 0.381551 0.391309 0.399677 0.408579 0.412861 0.422363 0.429031 0.449181 0.455107 0.461811 0.479697 0.499611 0.508296 0.551678 0.556793 0.578438 0.604652 0.628926 0.651155 0.675106 0.699525 0.719454 0.742362 0.779592 0.790227 0.796615 0.841913 0.852504 0.890651 0.911257 0.923056 0.940013 0.952014 0.969776 0.987162 1.007200 1.012264 1.053365 1.056561 1.077800 1.088818 1.100106 1.112488 1.139521 1.149571 1.183203 1.212607 1.215090 1.292615 1.334924 1.363844 1.436438 1.506141 1.707743 1.732287 22.311254 22.474421 22.504021 22.530529 22.563008 22.571152 22.612358 22.662937 22.701388 22.767927 22.790434 41.507836 41.537329 29.116886 29.118602 15.956570 15.958034 15.958093 15.958886 15.955543 15.953817 15.955680 15.956132 15.954968 15.955852 15.954455 2.505559 2.529331 1.498199 1.639321 1.593548 1.596099 1.634626 1.628900 1.631963 1.485628 1.516440 1.550928 1.184269 1.339001 1.448118 1.202502 1.260548 1.258743 1.327810 1.323131 1.293854 1.125916 1.194034 1.430944 1.359363 1.020146 1.607173 1.486564 1.500524 1.859779 2.093672 1.368648 2.183854 1.137362 1.573168 1.592447 1.366088 1.643407 1.884410 1.485472 1.586483 1.484915 1.274232 1.178945 1.496049 1.405028 1.532957 1.132622 1.218231 1.256310 1.308155 1.217812 1.315519 1.412878 1.350200 1.366186 1.525667 1.582551 1.123987 1.143614 1.356782 1.427742 1.399153 1.460203 1.440020 1.404638 1.399373 1.430861 1.777633 1.958245 1.800149 1.634962 1.642418 1.414443 1.718262 1.457842 1.681776 1.570824 1.575818 1.488571 1.766646 1.623709 2.354230 1.701688 2.198215 2.222635 1.728794 2.068769 1.670784 1.571541 2.371250 2.269660 2.219654 2.079774 2.873598 2.441913 1.976539 2.460689 2.641050 2.796838 2.330256 2.701979 2.624284 2.915276 2.961493 2.851591 2.864580 2.905532 2.862558 2.854612 2.891668 2.878361 2.691001 2.649872 2.971472 2.621501 3.000026 2.756401 2.835687 2.582744 2.653533 2.640942 2.831186 2.811444 2.640690 2.769290 2.980939 2.795590 2.961406 2.974206 5.047133 5.323192 57.408150 57.403627 57.391154 57.392268 57.408174 57.405248 57.394270 57.393871 57.397274 57.397964 57.378560 105.847882 105.844016 5.742863657849D+02 PT4348.100S Fri Sep 1 11:54:31 2017 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.229622 -0.230352 0.416852 0.373130 -0.496458 -0.420344 -0.410971 -0.389359 -0.229454 -0.227721 -0.247239 -0.562383 -0.504320 0.248515 0.204242 0.213919 0.238038 0.249672 0.228808 0.230313 0.230835 0.241456 0.226805 0.206547 0.240910 0.199914 0.198267 0.00000 -9.94349 -9.90572 -9.89428 -9.89391 -9.89302 -9.89259 -9.89195 -9.88495 -0.96337 -0.93447 -0.76428 -0.72285 -0.67754 -0.66016 -0.64985 -0.61763 -0.58992 -0.53535 -0.52693 -0.49626 -0.46261 -0.44217 -0.43755 -0.42800 -0.40700 -0.40076 -0.39571 -0.38235 -0.37504 -0.36450 -0.35803 -0.34674 -0.34023 -0.32161 -0.30258 -0.29506 -0.28640 -0.27901 -0.25919 -0.23532 -0.21343 -0.21194 -0.17103 -0.05328 -0.02275 0.01982 0.04045 0.06131 0.08679 0.09396 0.11036 0.11867 0.12053 0.12443 0.13016 0.14304 0.14664 0.15515 0.15655 0.16618 0.17302 0.18556 0.18585 0.19212 0.20561 0.22180 0.23063 0.23219 0.24739 0.25412 0.26097 0.26577 0.27599 0.28717 0.29609 0.29825 0.30747 0.31559 0.32267 0.33146 0.33981 0.34327 0.36535 0.37593 0.37725 0.38155 0.39131 0.39968 0.40858 0.41286 0.42236 0.42903 0.44918 0.45511 0.46181 0.47970 0.49961 0.50830 0.55168 0.55679 0.57844 0.60465 0.62893 0.65115 0.67511 0.69953 0.71945 0.74236 0.77959 0.79023 0.79662 0.84191 0.85250 0.89065 0.91126 0.92306 0.94001 0.95201 0.96978 0.98716 1.00720 1.01226 1.05337 1.05656 1.07780 1.08882 1.10011 1.11249 1.13952 1.14957 1.18320 1.21261 1.21509 1.29261 1.33492 1.36384 1.43644 1.50614 1.70774 1.73229 22.31125 22.47442 22.50402 22.53053 22.56301 22.57115 22.61236 22.66294 22.70139 22.76793 22.79043 41.50784 41.53733 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 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5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85942 0.94331 0.89949 1.14101 1.23504 1.05507 0.34141 0.42020 0.25852 1.13245 0.85933 0.94905 0.91447 0.99129 1.19636 1.20597 0.20987 0.38464 0.42828 1.17439 0.81395 0.75898 0.40786 0.90297 0.79184 0.89760 -0.11863 0.12690 -0.22042 1.17447 0.81391 0.77050 0.30485 0.93957 0.81963 0.75411 -0.00713 0.14943 -0.05164 1.17432 0.81400 0.74552 0.54751 0.90421 0.82611 0.90379 0.03440 0.27447 0.22433 1.17440 0.81412 0.74273 0.65472 0.85887 0.84471 0.89509 0.07747 0.15010 0.17981 1.17440 0.81404 0.75208 0.54979 0.92100 0.78717 0.89921 0.07644 0.24418 0.19135 1.17439 0.81400 0.75291 0.57358 0.93385 0.77522 0.90012 0.07555 0.23251 0.16101 1.17441 0.81414 0.75334 0.53119 0.92382 0.78442 0.89855 0.05998 0.22413 0.07996 1.17442 0.81411 0.75453 0.52401 0.91819 0.78038 0.90487 -0.02055 0.22922 0.15007 1.17442 0.81417 0.75487 0.52737 0.93325 0.78177 0.88640 0.14411 0.20762 0.02616 1.17435 0.81428 0.74825 0.68838 0.80472 0.93322 0.89569 0.11975 0.16797 0.17705 1.17437 0.81435 0.74861 0.66005 0.74184 0.95691 0.93018 0.07607 0.20327 0.19320 0.51529 0.27281 0.51212 0.29281 0.51384 0.27016 0.51721 0.26299 0.51187 0.20114 0.51689 0.26229 0.51666 0.26430 0.51641 0.25969 0.50722 0.23077 0.51316 0.27641 0.51374 0.24878 0.51344 0.24694 0.51239 0.27948 0.51215 0.28914 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.285783 -0.271704 0.464559 0.332314 -0.448654 -0.392021 -0.409654 -0.393134 -0.243930 -0.229263 -0.250136 -0.523651 -0.498845 0.211892 0.195065 0.216004 0.219805 0.286988 0.220829 0.219035 0.223897 0.262012 0.210429 0.237480 0.239623 0.208131 0.198710 0.00000 1.40669900e+00 -5.27276882e-01 -3.60092477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5755 -1.3402 -0.9153 3.9266 -58.7434 -80.2898 -70.4508 -4.6158 -2.4543 -6.0711 11.0846 -10.4618 -0.6228 -4.6158 -2.4543 -6.0711 37.2360 14.0882 20.3180 11.6408 6.6095 -1.9872 0.3866 5.6165 9.6129 1.4177 -3318.2873 -318.8140 -547.7804 16.0290 -95.8714 -9.5963 128.7315 -39.0543 93.1764 -700.8744 -693.8664 -143.7784 -7.1067 -9.3475 -10.6866 0 -577.2049672 5.472E-9 1.145E-5 8.2411321,-7.7780772,-0.463055,-3.4317157,-1.8247291,-4.5137468 C01 [X(C11H14O2)] 1.406699 -0.5272769 -0.3600925 @ -0.000019581 -0.000001627 -0.000003049 -0.000005673 -0.000000777 -0.000014295 0.000038549 -0.000000372 -0.000013569 0.000016330 -0.000001327 -0.000024434 -0.000031930 -0.000007277 0.000026322 -0.000014445 -0.000021598 0.000020348 0.000004644 0.000003646 -0.000003668 -0.000014883 0.000011505 0.000004648 -0.000004703 -0.000002926 -0.000002478 0.000007306 -0.000001263 -0.000003239 -0.000001971 0.000006967 -0.000013623 0.000005730 -0.000020007 0.000003600 0.000021420 -0.000009109 -0.000000542 -0.000002298 -0.000010506 -0.000004666 -0.000004971 0.000010230 0.000003695 0.000006878 -0.000006799 0.000007575 -0.000003506 -0.000007772 -0.000001805 -0.000000721 0.000005031 -0.000004501 0.000003880 -0.000008187 -0.000005326 -0.000004840 0.000014451 -0.000005108 0.000004530 0.000005314 -0.000003570 -0.000001726 0.000003781 0.000010320 -0.000004862 0.000023309 0.000006835 0.000008791 0.000020990 0.000009770 0.000005229 -0.000006223 -0.000009240 0.000000317 -0.000006420 0.000011928 -0.000007492 0.000006967 0.000008073 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:27OOC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s3;s7;s8;s9s10;s1;s2;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000153235 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:27OOC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s3;s7;s8;s9s10;s1;s2;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12698.inp" -scrdir="/scratch/" chk=000153235-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153235 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 16 16 12 12 12 12 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 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 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 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| 0.000138 0.000037 0.039778 0.011054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.115662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.3078948634 158 368 158 48 48 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 27 27 27 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:27OOC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s3;s7;s8;s9s10;s1;s2;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069690 0.000000 3.021582 4.787448 0.000000 1.404660 2.445165 2.578460 0.000000 2.403879 3.461420 1.467717 1.374222 0.000000 2.512950 1.481159 3.929198 1.509109 2.511420 0.000000 4.434137 5.838836 1.428811 3.806162 2.481363 4.965846 0.000000 2.933141 5.403122 1.428767 3.163920 2.561392 4.665576 2.446707 0.000000 5.425280 7.137917 2.475029 5.037631 3.790612 6.300452 1.408751 2.830372 0.000000 4.284944 6.785113 2.466184 4.568948 3.838411 6.064650 2.813002 1.410654 2.441950 0.000000 5.372501 7.554577 2.863352 5.354586 4.329312 6.774273 2.446733 2.457610 1.415375 1.415012 0.000000 1.472561 3.072022 4.490049 2.481394 3.741606 2.858657 5.897367 4.307251 6.887339 5.586389 6.763497 0.000000 4.415428 1.464615 6.121648 3.758322 4.720003 2.433441 7.076291 6.823777 8.424680 8.213043 8.935795 4.145072 0.000000 3.362988 3.580459 2.174189 2.085659 1.097510 2.627753 2.616183 3.496955 4.024129 4.640141 4.862078 4.566591 4.621968 0.000000 2.790031 2.121514 4.620078 2.178400 3.288885 1.114802 5.709398 5.208899 7.004255 6.601199 7.395222 2.698899 2.656518 3.480899 0.000000 3.415009 2.132652 4.044054 2.142213 2.584972 1.108542 4.804915 5.053128 6.200870 6.392468 6.890902 3.941327 2.701911 2.228561 1.799088 0.000000 4.949422 5.810866 2.183684 4.039604 2.669074 4.925779 1.097894 3.442368 2.171525 3.910890 3.438775 6.364918 6.901890 2.329182 5.714439 4.525509 0.000000 2.199238 5.003347 2.176617 2.888381 2.794769 4.370548 3.435333 1.091621 3.921976 2.179078 3.447829 3.417430 6.431873 3.867018 4.788863 4.979730 4.343473 0.000000 6.463871 7.976007 3.463523 5.966342 4.654530 7.133661 2.173383 3.926518 1.096160 3.438186 2.181615 7.930829 9.200709 4.689383 7.861464 6.906219 2.495895 5.018112 0.000000 4.702903 7.412465 3.454975 5.256518 4.727503 6.764901 3.909519 2.170721 3.436240 1.096520 2.177848 5.837104 8.858506 5.615102 7.218988 7.214940 5.007408 2.504710 4.345904 0.000000 6.383086 8.629902 3.959239 6.436981 5.425059 7.866491 3.441151 3.450036 2.184185 2.184815 1.095889 7.736847 10.019992 5.934879 8.472615 7.983776 4.344655 4.353355 2.517909 2.513454 0.000000 2.129731 2.338309 5.006332 2.720609 4.055088 2.631503 6.363461 5.009643 7.449252 6.332182 7.443736 1.103607 3.277965 4.715325 2.562954 3.732173 6.707539 4.198231 8.457351 6.647683 8.446636 0.000000 2.134758 3.550604 4.936968 2.896518 4.136491 3.038656 6.300194 4.814436 7.308084 6.073904 7.218645 1.107362 4.390408 4.881675 2.479755 4.038921 6.717949 3.974434 8.330199 6.329195 8.188202 1.818166 0.000000 2.051649 3.986116 4.928053 3.337349 4.453071 3.916342 6.356579 4.428835 7.182566 5.550150 6.845806 1.100456 5.068339 5.385442 3.797343 4.994103 6.963648 3.398949 8.261951 5.596110 7.734585 1.809542 1.800224 0.000000 5.008455 2.063212 6.790020 4.507469 5.461976 3.358785 7.752660 7.412083 9.061331 8.771497 9.524534 4.638944 1.100992 5.407018 3.648618 3.687897 7.607872 6.976217 9.841125 9.366933 10.588797 3.630198 5.030416 5.415167 0.000000 5.036287 2.136828 6.263372 4.112058 4.824344 2.721865 7.032941 7.160280 8.420349 8.525754 9.094549 4.991218 1.110629 4.471100 3.047919 2.516308 6.688806 6.921958 9.095106 9.273019 10.182931 4.236032 5.171236 5.976032 1.804106 0.000000 4.603318 2.141373 6.615404 4.106417 5.208472 2.721064 7.646493 7.230681 8.991167 8.639943 9.440330 4.055787 1.111979 5.190683 2.462070 3.098159 7.517180 6.745131 9.804374 9.230311 10.526686 3.238435 4.048355 4.988931 1.806914 1.806089 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:27OOC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s3;s7;s8;s9s10;s1;s2;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8987545 0.3497983 0.3044886 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= 5671 NPrTT= 28756 LenC2= 5193 LenP2D= 17442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.29D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.008153077419 -577.060848074135 -0.052694996716 -577.169790514941 -0.108942440806 -577.179929922404 -0.010139407463 -577.202962735068 -0.023032812664 -577.204850387339 -0.001887652271 -577.204895385171 -0.000044997833 -577.204904554183 -0.000009169012 -577.204969186675 -0.000064632491 -577.204968864132 0.000000322543 -577.204969394962 -0.000000530830 -577.204969397044 -0.000000002082 -577.204969406095 -0.000000009051 -577.204969406312 -0.000000000217 -577.204969406338 -0.000000000025 -577.204969406333 0.000000000005 -577.204969406 16 5.742863397411e+02 -2.832333039285e+03 9.375338352743e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 5.70D+02 2.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.42D+02 2.67D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 6.67D-01 9.46D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.80D-04 1.20D-03. 47 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.46D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.02D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 4.76D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.287 8.875 128.246 6.962 -5.566 68.968 392.344 33.565 249.982 17.045 -17.208 108.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT779S Fri Sep 1 11:56:27 2017 -18.78889 -18.77114 -9.95935 -9.95782 -9.94392 -9.94349 -9.90572 -9.89428 -9.89391 -9.89302 -9.89259 -9.89195 -9.88495 -0.96337 -0.93447 -0.76428 -0.72285 -0.67754 -0.66015 -0.64985 -0.61763 -0.58992 -0.53535 -0.52693 -0.49626 -0.46261 -0.44217 -0.43755 -0.42800 -0.40700 -0.40076 -0.39571 -0.38235 -0.37504 -0.36450 -0.35803 -0.34674 -0.34023 -0.32161 -0.30258 -0.29505 -0.28640 -0.27901 -0.25919 -0.23532 -0.21342 -0.21193 -0.17103 -0.05328 -0.02274 0.01982 0.04045 0.06132 0.08680 0.09397 0.11036 0.11867 0.12053 0.12444 0.13016 0.14304 0.14664 0.15515 0.15655 0.16617 0.17302 0.18557 0.18586 0.19212 0.20560 0.22180 0.23064 0.23219 0.24741 0.25412 0.26097 0.26577 0.27598 0.28720 0.29611 0.29825 0.30746 0.31560 0.32264 0.33147 0.33981 0.34326 0.36536 0.37592 0.37725 0.38156 0.39132 0.39966 0.40858 0.41288 0.42235 0.42903 0.44917 0.45510 0.46178 0.47968 0.49964 0.50827 0.55165 0.55678 0.57841 0.60465 0.62891 0.65113 0.67503 0.69951 0.71945 0.74235 0.77955 0.79025 0.79660 0.84191 0.85250 0.89066 0.91127 0.92306 0.94002 0.95201 0.96982 0.98717 1.00719 1.01228 1.05335 1.05656 1.07782 1.08882 1.10012 1.11249 1.13954 1.14954 1.18321 1.21263 1.21510 1.29264 1.33496 1.36384 1.43644 1.50613 1.70775 1.73227 22.31126 22.47442 22.50402 22.53053 22.56301 22.57116 22.61236 22.66294 22.70140 22.76792 22.79044 41.50784 41.53733 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.285794 -0.271713 0.464440 0.332391 -0.448682 -0.392109 -0.409612 -0.393097 -0.243886 -0.229211 -0.250182 -0.523661 -0.498933 0.211940 0.195092 0.216013 0.219784 0.286999 0.220812 0.219019 0.223910 0.262040 0.210422 0.237483 0.239645 0.208161 0.198730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.285794 -0.271713 0.464440 0.332391 -0.236742 0.018996 -0.189828 -0.106098 -0.023074 -0.010192 -0.026272 0.186283 0.147603 0.00000 1.39255067e+00 -7.15529995e-02 6.65103348e-01 2.23287234e+02 8.87491284e+00 1.28245990e+02 6.96211678e+00 -5.56603406e+00 6.89682435e+01 -11.1896 -1.1474 -0.0008 -0.0005 0.0004 6.3057 40.2699 48.5651 70.3071 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 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 40.2476 48.4118 70.2656 105.2466 118.2687 136.3863 179.9092 195.5441 223.8880 249.7097 291.0196 311.9100 335.4397 390.6894 408.5289 501.4750 553.7972 598.1865 615.3257 698.5441 699.7284 759.8036 767.1143 828.8911 846.7838 857.6911 880.0003 927.8013 978.2113 985.1624 990.4102 996.6787 1017.7755 1027.3137 1031.6687 1087.3837 1110.8854 1111.6392 1137.6388 1151.8029 1169.9310 1189.3621 1192.1803 1197.9447 1242.1566 1324.8584 1356.3375 1361.0236 1387.8178 1431.9990 1437.1049 1442.9967 1457.1005 1459.5767 1469.3444 1476.8226 1481.3781 1485.9057 1577.0233 1610.2620 1657.6412 2915.6255 2926.1047 2968.9138 2997.5688 3001.2549 3071.7928 3107.5185 3108.9851 3118.3918 3121.7252 3122.6440 3136.3140 3156.8357 3190.0478 3.3337 4.1840 2.9372 3.6522 2.8396 2.9183 2.3815 1.3960 1.4270 3.8625 3.5103 3.6345 2.8970 3.6310 2.8519 3.1589 3.6636 4.7688 6.3944 5.1795 1.7122 3.2299 2.0692 1.9571 2.0470 1.6209 2.9279 1.5258 1.3745 3.7231 2.2936 1.3237 7.0065 3.0403 3.8448 1.6819 1.2635 1.2449 1.4975 1.3878 1.0620 1.1859 1.1368 1.6861 2.7260 1.4442 1.7857 1.3701 3.5299 1.1803 1.7788 1.3621 1.0560 1.0765 1.0666 1.0626 2.2580 1.0653 5.7521 5.9828 7.6530 1.0601 1.0380 1.0337 1.0969 1.1014 1.1008 1.0972 1.0870 1.0885 1.1025 1.0872 1.0937 1.0998 1.0942 0.0032 0.0058 0.0085 0.0238 0.0234 0.0320 0.0454 0.0315 0.0421 0.1419 0.1752 0.2083 0.1921 0.3265 0.2804 0.4680 0.6620 1.0054 1.4265 1.4891 0.4939 1.0986 0.7174 0.7922 0.8648 0.7025 1.3359 0.7739 0.7749 2.1290 1.3255 0.7747 4.2762 1.8905 2.4110 1.1717 0.9187 0.9064 1.1419 1.0847 0.8565 0.9883 0.9519 1.4256 2.4781 1.4935 1.9355 1.4954 4.0057 1.4260 2.1645 1.6711 1.3210 1.3512 1.3567 1.3654 2.9195 1.3858 8.4285 9.1400 12.3898 5.3096 5.2363 5.3685 5.8070 5.8450 6.1198 6.2428 6.1904 6.2364 6.3302 6.2459 6.3382 6.4575 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