Gaussian 09 GINC-KIMIK2032 CBGUSER 000052688 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 169.03156099999995 0 1 AuxInfo=1/0/N:9,11,8,10,7,6,4,5,2,3,1/CRV:4.3,8.1,10.1,11.4/rA:23P4OO1OO1NCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s7;s4s5s7;s1;s8;s8;s9;s9;s9;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-876.inp" -scrdir="/scratch/" chk=000052688.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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 1 1 1 1 2 4 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 2 3 8 11 22 10 23 10 7 20 21 8 9 10 12 13 14 15 16 17 18 19 1.6094 1.4865 1.8125 1.7687 0.9809 1.3592 0.9808 1.2254 1.468 1.0188 1.0194 1.5335 1.533 1.5267 1.0967 1.0973 1.0966 1.0961 1.0959 1.0938 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 10 7 7 20 6 6 6 8 8 9 1 1 1 7 7 12 7 7 7 14 14 15 4 4 5 1 1 1 17 17 18 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 3 8 11 8 11 11 22 23 20 21 21 8 9 10 9 10 10 7 12 13 12 13 13 14 15 16 15 16 16 5 7 7 17 18 19 18 19 19 115.185 102.0641 104.1249 112.8922 115.4785 105.7053 119.2779 111.8526 110.4327 110.0261 106.451 109.1227 108.4703 107.6191 111.3304 109.6434 110.5621 114.4196 107.0688 107.73 110.3164 110.3115 106.6474 111.3623 111.4243 111.2012 108.0425 107.1058 107.5014 122.1962 113.4709 124.2963 111.1756 110.6922 110.6767 108.074 107.9915 108.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 8 8 8 23 23 20 20 20 21 21 21 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 22 22 22 7 12 13 7 12 13 7 12 13 17 18 19 17 18 19 17 18 19 5 7 8 9 10 8 9 10 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 4 5 4 5 4 5 62.3176 -174.9938 -65.1646 -68.2991 169.1333 54.7529 55.937 -66.6307 178.9889 -176.9211 60.5112 -53.8692 -54.7203 65.4103 -174.7368 177.9792 -61.8902 57.9627 52.4156 172.5462 -67.6008 -0.835 -178.7249 -63.1373 175.4156 55.772 179.6403 58.1932 -61.4504 56.4911 177.2777 -65.1557 176.1852 -63.0282 54.5385 -61.1493 59.6373 177.2039 -63.264 57.4487 177.3634 176.6555 -62.6317 57.2829 54.5199 175.2327 -64.8526 176.1441 -1.6944 -65.2805 116.8809 57.8396 -119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22002 LenC2= 4269 LenP2D= 14393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.38D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00298 0.00331 0.00554 0.00713 0.01448 0.01661 0.02010 0.03081 0.03519 0.04510 0.04893 0.05462 0.05652 0.05805 0.06207 0.06228 0.06549 0.06700 0.06903 0.08482 0.09197 0.10965 0.11898 0.13815 0.14905 0.15603 0.15827 0.15971 0.16015 0.16024 0.16099 0.16217 0.16267 0.16730 0.16874 0.19776 0.20962 0.22979 0.24221 0.25346 0.25747 0.28321 0.29469 0.29841 0.30520 0.33978 0.34086 0.34119 0.34127 0.34263 0.34369 0.34394 0.34497 0.37788 0.43949 0.44712 0.45206 0.51008 0.51418 0.51563 0.63323 0.92698 RFO step: Lambda=-9.72866710D-06. 1 2 3 0.00154680 0.00000176 0.00000000 0.00003496 0.00003495 0.00003495 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.34817 3.03165 3.56158 3.52672 1.87405 2.64263 1.87982 2.35813 2.77071 1.94678 1.93793 2.93877 2.93943 2.95239 2.08493 2.08714 2.08916 2.08455 2.08351 2.08097 2.08128 2.08291 1.95812 1.75733 1.78970 2.05313 2.00750 1.86443 1.95147 1.91792 1.97008 1.96925 1.96051 1.90189 1.90417 1.97256 1.89518 1.91361 1.87494 2.03537 1.83402 1.87339 1.91882 1.88312 1.91695 1.92100 1.89688 1.94745 1.88320 1.89288 1.92142 2.14571 1.94134 2.19552 1.91507 1.89159 1.91487 1.91374 1.92279 1.90547 0.30494 2.50283 -1.85868 -0.98641 -3.11596 1.12715 1.14617 -0.98339 -3.02346 -2.84928 1.30435 -0.73572 -0.83290 1.25637 -2.94767 -2.96331 -0.87404 1.20510 1.00688 3.09615 -1.10790 -0.18238 2.99502 -0.83383 -2.90039 1.29822 -3.07981 1.13681 -0.94776 1.28594 -2.91273 -0.82247 -2.92505 -0.84053 1.24973 -0.88133 1.20319 -2.98974 -1.01662 1.04225 -3.11898 -3.08738 -1.02851 1.09345 1.12750 -3.09682 -0.97486 -3.07189 0.10675 -0.94643 2.23221 1.10995 -1.99459 -0.00042 0.00028 -0.00020 -0.00002 0.00005 0.00013 0.00006 0.00001 0.00020 -0.00012 0.00009 -0.00025 0.00016 -0.00037 0.00003 -0.00011 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00010 -0.00010 -0.00006 -0.00035 0.00010 0.00032 0.00008 0.00013 -0.00008 0.00019 -0.00007 -0.00001 0.00011 -0.00013 0.00006 -0.00012 0.00011 -0.00121 0.00041 0.00034 0.00036 0.00025 -0.00014 -0.00005 0.00006 0.00006 0.00001 0.00000 -0.00007 0.00000 0.00008 -0.00007 -0.00006 0.00005 -0.00004 0.00001 0.00002 0.00001 0.00008 -0.00036 -0.00006 0.00017 0.00015 -0.00004 0.00002 0.00000 -0.00019 0.00017 0.00016 -0.00004 0.00006 0.00007 0.00010 -0.00008 -0.00007 -0.00004 0.00003 0.00004 0.00007 0.00016 -0.00001 0.00008 -0.00005 -0.00017 0.00008 -0.00005 -0.00017 -0.00023 -0.00024 -0.00005 -0.00007 -0.00009 0.00011 0.00003 0.00001 0.00020 0.00003 0.00005 0.00003 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00019 0.00001 0.00000 -0.00018 0.00007 -0.00011 -0.00140 0.00046 0.00018 0.00004 0.00001 0.00004 -0.00009 -0.00014 0.00009 -0.00006 -0.00005 -0.00001 0.00010 -0.00023 -0.00009 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00009 0.00000 -0.00048 0.00043 0.00032 -0.00018 0.00004 0.00002 -0.00007 0.00034 0.00027 0.00037 0.00016 -0.00020 -0.00003 0.00035 -0.00004 0.00009 -0.00005 -0.00034 0.00003 0.00019 0.00022 -0.00027 0.00021 -0.00016 0.00023 -0.00007 0.00006 0.00000 -0.00005 0.00018 -0.00010 0.00031 -0.00009 -0.00003 -0.00010 0.00019 -0.00009 0.00013 -0.00072 -0.00093 -0.00060 -0.00145 -0.00163 -0.00201 -0.00178 -0.00196 -0.00235 -0.00199 -0.00217 -0.00256 -0.00056 -0.00042 -0.00033 -0.00019 -0.00004 0.00005 0.00006 0.00020 0.00029 -0.00205 -0.00204 -0.00050 -0.00026 -0.00025 -0.00112 -0.00089 -0.00088 -0.00015 -0.00015 0.00004 -0.00036 -0.00035 -0.00016 -0.00037 -0.00037 -0.00018 -0.00010 0.00000 0.00005 0.00021 0.00031 0.00036 0.00014 0.00024 0.00029 -0.00167 -0.00155 -0.00157 -0.00145 -0.00147 -0.00135 -0.00013 0.00016 -0.00015 -0.00001 0.00006 0.00020 0.00001 -0.00004 0.00004 0.00015 0.00008 -0.00005 0.00014 0.00019 0.00006 -0.00011 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00014 0.00026 -0.00043 -0.00020 0.00009 0.00042 0.00007 -0.00005 0.00024 0.00003 -0.00009 0.00021 0.00013 0.00026 -0.00002 0.00004 -0.00064 -0.00023 -0.00013 0.00033 -0.00043 0.00007 0.00045 0.00010 0.00001 0.00004 -0.00011 -0.00004 -0.00001 0.00010 -0.00012 -0.00005 -0.00006 -0.00017 0.00015 0.00006 0.00004 -0.00002 0.00121 0.00105 0.00145 0.00339 0.00418 0.00358 0.00329 0.00408 0.00348 0.00364 0.00443 0.00383 0.00085 0.00078 0.00074 0.00127 0.00120 0.00116 0.00110 0.00103 0.00100 0.00047 0.00246 -0.00101 -0.00119 -0.00063 -0.00112 -0.00130 -0.00075 -0.00124 -0.00191 -0.00157 -0.00098 -0.00164 -0.00130 -0.00173 -0.00240 -0.00206 0.00005 -0.00002 0.00000 -0.00027 -0.00034 -0.00031 0.00004 -0.00002 0.00000 0.00077 0.00283 0.00124 0.00330 0.00088 0.00294 -0.00153 0.00062 0.00003 0.00002 0.00008 0.00024 -0.00008 -0.00018 0.00013 0.00010 0.00003 -0.00006 0.00024 -0.00004 -0.00003 -0.00009 0.00004 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 -0.00061 0.00071 -0.00010 -0.00039 0.00006 0.00044 0.00000 0.00029 0.00048 0.00037 0.00001 0.00002 0.00001 0.00053 -0.00002 0.00016 -0.00072 -0.00057 -0.00008 0.00053 -0.00018 -0.00026 0.00067 -0.00007 0.00024 -0.00003 -0.00005 -0.00004 -0.00006 0.00014 -0.00035 0.00013 -0.00015 -0.00021 0.00005 0.00024 -0.00005 0.00012 0.00050 0.00016 0.00081 0.00191 0.00257 0.00159 0.00145 0.00211 0.00113 0.00163 0.00229 0.00131 0.00029 0.00037 0.00042 0.00108 0.00115 0.00120 0.00116 0.00124 0.00129 -0.00162 0.00046 -0.00146 -0.00145 -0.00089 -0.00223 -0.00222 -0.00166 -0.00137 -0.00202 -0.00147 -0.00136 -0.00201 -0.00146 -0.00215 -0.00279 -0.00225 -0.00004 0.00000 0.00007 -0.00006 -0.00002 0.00005 0.00016 0.00020 0.00027 -0.00081 0.00135 -0.00031 0.00185 -0.00066 0.00150 3.34664 3.03227 3.56161 3.52675 1.87412 2.64287 1.87974 2.35795 2.77083 1.94687 1.93796 2.93871 2.93967 2.95236 2.08490 2.08705 2.08919 2.08453 2.08351 2.08096 2.08120 2.08287 1.95751 1.75804 1.78960 2.05274 2.00756 1.86487 1.95147 1.91821 1.97056 1.96962 1.96053 1.90191 1.90418 1.97308 1.89516 1.91377 1.87422 2.03479 1.83395 1.87392 1.91864 1.88285 1.91762 1.92093 1.89712 1.94742 1.88315 1.89285 1.92136 2.14586 1.94099 2.19565 1.91492 1.89138 1.91492 1.91397 1.92274 1.90559 0.30544 2.50298 -1.85787 -0.98450 -3.11340 1.12874 1.14762 -0.98128 -3.02232 -2.84765 1.30664 -0.73441 -0.83261 1.25674 -2.94726 -2.96224 -0.87288 1.20630 1.00804 3.09739 -1.10661 -0.18400 2.99549 -0.83529 -2.90185 1.29733 -3.08204 1.13459 -0.94942 1.28457 -2.91474 -0.82394 -2.92641 -0.84253 1.24827 -0.88348 1.20040 -2.99198 -1.01666 1.04225 -3.11891 -3.08744 -1.02853 1.09350 1.12766 -3.09662 -0.97459 -3.07271 0.10810 -0.94674 2.23407 1.10929 -1.99309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001206 0.000181 0.005723 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.393364e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 2 3 8 11 22 10 23 10 7 20 21 8 9 10 12 13 14 15 16 17 18 19 1.7718 1.6043 1.8847 1.8663 0.9917 1.3984 0.9948 1.2479 1.4662 1.0302 1.0255 1.5551 1.5555 1.5623 1.1033 1.1045 1.1055 1.1031 1.1025 1.1012 1.1014 1.1022 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 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 2 2 2 3 3 8 1 10 7 7 20 6 6 6 8 8 9 1 1 1 7 7 12 7 7 7 14 14 15 4 4 5 1 1 1 17 17 18 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 3 8 11 8 11 11 22 23 20 21 21 8 9 10 9 10 10 7 12 13 12 13 13 14 15 16 15 16 16 5 7 7 17 18 19 18 19 19 112.1921 100.6873 102.5424 117.6359 115.0211 106.8237 111.8111 109.8888 112.8771 112.8297 112.3292 108.97 109.101 113.0191 108.586 109.6421 107.4259 116.618 105.0819 107.3372 109.9405 107.8947 109.8333 110.0652 108.6835 111.5804 107.8993 108.4543 110.0893 122.9402 111.2304 125.7939 109.7254 108.3799 109.7138 109.649 110.1679 109.1756 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 8 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 8 8 8 23 23 20 20 20 21 21 21 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 22 22 22 7 12 13 7 12 13 7 12 13 17 18 19 17 18 19 17 18 19 5 7 8 9 10 8 9 10 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 4 5 4 5 4 17.4719 143.4015 -106.4946 -56.517 -178.5316 64.581 65.6706 -56.344 -173.2314 -163.2517 74.7337 -42.1537 -47.7216 71.9849 -168.8893 -169.7852 -50.0788 69.0471 57.6897 177.3962 -63.478 -10.4495 171.6022 -47.7748 -166.1803 74.3824 -176.4599 65.1346 -54.3027 73.679 -166.8869 -47.1238 -167.5928 -48.1586 71.6044 -50.4964 68.9377 -171.2992 -58.248 59.7165 -178.7042 -176.8937 -58.9292 62.6501 64.6007 -177.4348 -55.8555 -176.0064 6.1165 -54.2264 127.8965 63.5956 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.03156099999995 AuxInfo=1/0/N:9,11,8,10,7,6,4,5,2,3,1/CRV:4.3,8.1,10.1,11.4/rA:23P4OO1OO1NCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s7;s4s5s7;s1;s8;s8;s9;s9;s9;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.609412 0.000000 1.486450 2.614537 0.000000 3.819819 4.903396 3.433193 0.000000 3.681779 4.128152 3.099528 2.263616 0.000000 3.123778 2.788031 3.680360 3.647624 2.689775 0.000000 2.816853 3.247396 3.291127 2.414799 2.437416 1.468034 0.000000 1.812485 2.663581 2.755120 2.967999 3.449716 2.445719 1.533456 0.000000 4.187340 4.581423 4.747415 2.916068 3.483101 2.435438 1.533043 2.532179 0.000000 3.212271 3.931018 2.952296 1.359182 1.225428 2.417202 1.526734 2.501289 2.515004 0.000000 1.768730 2.666078 2.756791 5.097111 5.388289 4.674800 4.260713 2.854656 5.377922 4.788611 0.000000 2.377985 3.594704 3.032117 2.667922 3.841690 3.401222 2.173045 1.096722 2.806238 2.742793 3.011569 0.000000 2.387563 2.799321 3.640673 3.948067 4.385879 2.742392 2.173407 1.097288 2.739313 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6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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1.17460 0.81381 0.80907 0.21902 0.74301 0.90015 0.81420 0.16736 0.12893 0.10115 1.17403 0.81431 0.71459 0.79150 0.93041 0.95035 0.94177 0.19729 0.21009 0.21753 0.50581 0.21517 0.50564 0.21273 0.51332 0.26447 0.51008 0.24405 0.51158 0.25689 0.50320 0.24136 0.50372 0.22987 0.50282 0.22701 0.50231 0.19381 0.50933 0.22945 0.46955 0.13139 0.47656 0.13957 1.9370 1.9374 -2.6279 3.7963 -56.4590 -81.6422 -71.0210 3.6254 2.6541 2.1933 13.2484 -11.9348 -1.3136 3.6254 2.6541 2.1933 -6.9415 -18.2616 18.1557 -36.8278 -0.7425 11.4532 2.7741 0.9326 -18.5847 -7.9251 -1296.9652 -560.9500 -405.7829 30.6579 57.5201 73.1345 7.5888 24.6607 16.1626 -325.5336 -282.9965 -175.0181 28.4445 14.0452 -2.5073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.03156099999995 AuxInfo=1/0/N:9,11,8,10,7,6,4,5,2,3,1/CRV:4.3,8.1,10.1,11.4/rA:23P4OO1OO1NCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s7;s4s5s7;s1;s8;s8;s9;s9;s9;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.771774 0.000000 1.604278 2.803592 0.000000 3.534535 4.553472 3.170666 0.000000 3.889302 3.945465 3.657004 2.326054 0.000000 3.423583 2.962863 4.364743 3.743017 2.887992 0.000000 2.932053 3.280504 3.658483 2.445157 2.505713 1.466194 0.000000 1.884709 2.815998 2.988451 2.885815 3.593697 2.459790 1.555129 0.000000 4.271784 4.765785 4.969725 2.933437 3.474055 2.462082 1.555480 2.525853 0.000000 3.225507 3.709863 3.211653 1.398418 1.247868 2.526286 1.562339 2.548086 2.513159 0.000000 1.866262 2.838705 2.930747 5.120409 5.747819 4.825822 4.430029 3.011828 5.526514 4.999225 0.000000 2.418988 3.758470 3.159000 2.647294 4.051581 3.405579 2.192258 1.103298 2.664680 2.859829 3.267791 0.000000 2.452059 3.005133 3.854488 3.937662 4.461831 2.581910 2.166518 1.104469 2.830861 3.490276 3.015737 1.806653 0.000000 5.107196 5.375360 5.684640 3.366769 3.424194 2.704397 2.195837 3.494991 1.105533 2.783020 6.497280 3.716577 3.803478 0.000000 4.579052 4.977180 5.552150 3.916927 4.420755 2.693861 2.176152 2.730653 1.103094 3.474902 5.538270 2.925573 2.588103 1.785676 0.000000 4.505861 5.348634 4.987771 2.585209 3.823251 3.430503 2.212846 2.805441 1.102544 2.730752 5.685253 2.491085 3.278858 1.791504 1.807738 0.000000 2.466343 2.920969 3.828786 5.706652 6.162234 4.706795 4.551328 3.174494 5.557301 5.409502 1.101201 3.599055 2.788571 6.517615 5.367712 5.857698 0.000000 2.447890 3.117151 3.101562 5.791253 6.254870 5.576437 5.277846 3.965655 6.490113 5.661241 1.101365 4.248051 4.044697 7.415221 6.565618 6.657793 1.800358 0.000000 2.466906 3.803803 3.258483 5.128541 6.179264 5.401077 4.747867 3.226088 5.627973 5.284421 1.102231 3.104666 3.279935 6.670084 5.628244 5.587303 1.806795 1.795940 0.000000 2.976282 2.076947 3.969436 4.119865 3.077351 1.030191 2.094139 2.610549 3.378563 2.893493 4.341682 3.677118 2.711830 3.707174 3.581580 4.254631 4.217296 4.949802 5.084926 0.000000 4.311248 3.732973 5.051632 4.052755 2.758339 1.025509 2.090015 3.383202 2.741717 2.738732 5.810694 4.234416 3.570069 2.552505 3.090793 3.744614 5.714722 6.515662 6.391877 1.707550 0.000000 2.329878 0.991704 2.826074 4.881553 4.007406 3.597992 3.941518 3.635176 5.481575 4.035440 3.405658 4.507357 3.959844 5.996390 5.809430 6.037351 3.640493 3.396900 4.385009 2.662708 4.198974 0.000000 4.041995 5.022467 3.282223 0.994759 2.424673 4.480566 3.315579 3.752484 3.863452 1.972714 5.656368 3.522653 4.835954 4.153752 4.882297 3.497919 6.353397 6.187921 5.671446 4.754979 4.687194 5.172475 0.000000 1.3544510 0.7011393 0.6431444 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22002 LenC2= 4252 LenP2D= 14243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.82D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -893.303727274118 -893.464521130593 -0.160793856475 -893.573234122186 -0.108712991593 -892.724485509371 0.848748612814 -893.783232664467 -1.058747155096 -893.838776475959 -0.055543811492 -893.840564978043 -0.001788502084 -893.840885265853 -0.000320287810 -893.840937684250 -0.000052418398 -893.840941764478 -0.000004080228 -893.840977424855 -0.000035660377 -893.840977663650 -0.000000238794 -893.840977657246 0.000000006404 -893.840977706769 -0.000000049524 -893.840977710331 -0.000000003562 -893.840977710749 -0.000000000418 -893.840977710788 -0.000000000039 -893.840977710789 -0.000000000002 -893.840977710787 0.000000000002 -893.840977711 19 8.916442758965e+02 -3.772914787236e+03 1.155018950127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.62058415e-01 7.62250690e-01 -1.03391211e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002405280 0.052021904 -0.061594664 0.018398844 0.044926511 0.060543980 -0.025941872 -0.121247100 0.027415023 -0.002697142 0.001161534 -0.031058300 -0.008969832 -0.016475240 0.032898929 -0.002246269 0.010896445 0.001990429 0.001731014 0.009796621 0.009540249 -0.007932651 0.016677441 -0.013069475 -0.002763757 -0.001193269 -0.010440552 0.000499590 0.004578588 -0.009016031 0.030685356 0.005080510 -0.023198653 -0.001521044 -0.004775647 -0.003764978 -0.001981112 0.005933019 0.002540730 -0.004477942 -0.000284845 0.004272686 0.004255304 0.003558251 0.003492829 -0.001106307 -0.003273860 -0.004627548 0.001306696 0.005693459 -0.000794680 0.005340622 -0.003282081 0.001932182 0.000253085 -0.003623394 -0.004442562 0.009969834 0.000684348 0.006197983 -0.009731008 0.003842379 0.003156670 0.001012320 0.000220025 0.004738034 -0.001678449 -0.010915599 0.003287718 0.121247100 0.022309223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -893.884934489306 -893.885765270449 -0.000830781143 -893.885658924879 0.000106345570 -893.885778926357 -0.000120001478 -893.885783012006 -0.000004085649 -893.885878112623 -0.000095100616 -893.885878254641 -0.000000142019 -893.885878213076 0.000000041565 -893.885878347347 -0.000000134271 -893.885878365515 -0.000000018169 -893.885878365927 -0.000000000412 -893.885878365977 -0.000000000050 -893.885878366006 -0.000000000029 -893.885878366007 -0.000000000001 -893.885878366 14 8.903341401626e+02 -3.719091761142e+03 1.128882611777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -76.469518 -18.807128 -18.788800 -18.766699 -18.732551 -13.970644 -10.031763 -9.973031 -9.931710 -9.923001 -9.896533 -6.442599 -4.660505 -4.658072 -4.656677 -1.013849 -0.944020 -0.935645 -0.867468 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74227 1.22728 0.95439 1.02687 1.02593 0.36821 1.83237 1.83167 1.82663 0.16447 0.16432 0.16710 0.60203 0.58884 0.50916 0.36161 0.12335 0.33487 1.13238 0.85955 0.93295 0.96363 1.29441 1.13330 1.00214 0.57525 0.47001 0.34297 1.13272 0.85909 0.96200 1.01782 1.21486 0.93566 1.16071 0.50684 0.34743 0.49875 1.13235 0.85939 0.95177 0.88792 1.26369 1.03105 1.15451 0.50326 0.24654 0.38948 1.13255 0.85914 0.97909 0.84480 1.02922 1.24745 1.09676 0.36582 0.40236 0.26001 1.15930 0.83110 0.82990 0.80163 0.97643 1.16396 0.94387 0.16587 0.51468 0.20371 1.17443 0.81400 0.73434 0.49354 0.86274 0.83526 0.83708 0.04050 0.00980 -0.01914 1.17425 0.81413 0.70843 0.80750 0.85734 0.91987 0.91299 0.11535 0.24530 0.22674 1.17426 0.81424 0.72724 0.70177 0.88278 0.91619 0.90527 0.16298 0.20913 0.20011 1.17473 0.81378 0.80941 0.26855 0.72109 0.87998 0.80410 0.18066 0.12658 0.08515 1.17416 0.81437 0.71537 0.80891 0.88669 0.94148 0.92664 0.19508 0.21858 0.20615 0.50295 0.21157 0.50128 0.22044 0.50937 0.26818 0.50791 0.25502 0.50866 0.25853 0.50038 0.23922 0.50036 0.22248 0.50059 0.23963 0.48621 0.19311 0.50063 0.22594 0.46930 0.13625 0.46988 0.14072 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 P O O O O N C C C C C H H H H H H H H H H H H 1.148630 -0.706599 -0.635889 -0.419944 -0.217199 -0.590442 0.217438 -0.781923 -0.693968 0.135958 -0.887436 0.285475 0.278275 0.222445 0.237065 0.232806 0.260401 0.277158 0.259781 0.320682 0.273431 0.394452 0.389401 0.00000 5.70311728e-01 7.50102310e-01 -8.08429975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4496 1.9066 -2.0548 3.1557 -64.7760 -81.5385 -70.7930 2.4186 1.1938 -1.3435 7.5931 -9.1693 1.5762 2.4186 1.1938 -1.3435 -21.7328 -10.2876 22.5925 -35.7613 1.7836 -0.7822 2.1228 3.9193 -3.8602 -15.9743 -1416.9106 -636.2943 -426.7175 31.0731 46.6182 128.7119 -1.9123 69.7089 10.7870 -353.5534 -317.1204 -185.0734 2.2780 32.0239 -10.9708 0 -893.8858784 4.383E-9 1.865E-4 5.6453179,-6.817157,1.1718391,1.7981932,0.8875462,-0.9988706 C01 [X(C5H12N1O4P1)] 0.5703117 0.7501023 -0.80843 @ 0.000189286 0.000661742 0.000586357 0.000057161 -0.000105868 -0.000490667 -0.000271892 -0.000246975 -0.000056439 0.000223316 -0.000114815 0.000006168 0.000221609 -0.000039952 0.000050349 0.000319264 -0.000261864 0.000260210 0.000123724 -0.000163480 -0.000016708 -0.000170678 -0.000150894 -0.000535323 -0.000111005 0.000034691 0.000000095 -0.000058940 0.000528353 0.000005201 0.000099208 -0.000051560 0.000083945 -0.000042073 -0.000049678 -0.000006576 -0.000065305 -0.000086418 0.000054929 0.000026513 -0.000014775 0.000021478 -0.000018953 0.000005785 -0.000052078 -0.000011216 0.000049307 -0.000036912 -0.000024602 0.000004053 0.000015360 -0.000004896 -0.000011939 -0.000047994 -0.000053719 0.000046507 0.000008617 -0.000138532 -0.000057007 -0.000008835 -0.000015759 0.000113641 0.000112871 -0.000168167 -0.000036193 0.000091873 -0.000104344 -0.000052662 -0.000045921 169.03156099999995 AuxInfo=1/0/N:9,11,8,10,7,6,4,5,2,3,1/CRV:4.3,8.1,10.1,11.4/rA:23P4OO1OO1NCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s7;s4s5s7;s1;s8;s8;s9;s9;s9;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000052688 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H12NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.03156099999995 0 1 AuxInfo=1/0/N:9,11,8,10,7,6,4,5,2,3,1/CRV:4.3,8.1,10.1,11.4/rA:23P4OO1OO1NCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s7;s4s5s7;s1;s8;s8;s9;s9;s9;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1885.inp" -scrdir="/scratch/" chk=000052688-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 000052688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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| 0.000610 0.000189 0.149844 0.035778 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.020586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.9890938707 142 324 142 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.03156099999995 AuxInfo=1/0/N:9,11,8,10,7,6,4,5,2,3,1/CRV:4.3,8.1,10.1,11.4/rA:23P4OO1OO1NCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s7;s4s5s7;s1;s8;s8;s9;s9;s9;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.771774 0.000000 1.604278 2.803591 0.000000 3.534535 4.553472 3.170666 0.000000 3.889303 3.945465 3.657004 2.326054 0.000000 3.423583 2.962863 4.364743 3.743018 2.887993 0.000000 2.932052 3.280504 3.658482 2.445158 2.505714 1.466194 0.000000 1.884709 2.815998 2.988450 2.885815 3.593697 2.459790 1.555128 0.000000 4.271784 4.765785 4.969725 2.933438 3.474056 2.462081 1.555480 2.525853 0.000000 3.225507 3.709863 3.211654 1.398418 1.247868 2.526287 1.562340 2.548086 2.513159 0.000000 1.866263 2.838706 2.930747 5.120409 5.747820 4.825823 4.430029 3.011828 5.526514 4.999225 0.000000 2.418989 3.758471 3.159000 2.647294 4.051582 3.405580 2.192258 1.103298 2.664680 2.859830 3.267792 0.000000 2.452059 3.005133 3.854488 3.937662 4.461831 2.581909 2.166518 1.104470 2.830861 3.490276 3.015737 1.806654 0.000000 5.107196 5.375360 5.684641 3.366770 3.424195 2.704397 2.195837 3.494992 1.105534 2.783020 6.497281 3.716578 3.803478 0.000000 4.579051 4.977180 5.552150 3.916927 4.420756 2.693861 2.176152 2.730653 1.103094 3.474903 5.538271 2.925573 2.588103 1.785676 0.000000 4.505861 5.348633 4.987771 2.585209 3.823251 3.430502 2.212846 2.805441 1.102544 2.730752 5.685253 2.491084 3.278857 1.791505 1.807738 0.000000 2.466342 2.920970 3.828786 5.706652 6.162235 4.706795 4.551327 3.174494 5.557300 5.409502 1.101201 3.599056 2.788571 6.517615 5.367712 5.857697 0.000000 2.447890 3.117151 3.101561 5.791253 6.254870 5.576437 5.277845 3.965654 6.490112 5.661241 1.101364 4.248051 4.044696 7.415221 6.565618 6.657792 1.800358 0.000000 2.466906 3.803803 3.258482 5.128540 6.179264 5.401076 4.747867 3.226088 5.627973 5.284421 1.102230 3.104666 3.279935 6.670084 5.628243 5.587302 1.806794 1.795940 0.000000 2.976283 2.076948 3.969436 4.119866 3.077352 1.030191 2.094139 2.610549 3.378563 2.893493 4.341683 3.677119 2.711829 3.707173 3.581579 4.254630 4.217296 4.949802 5.084926 0.000000 4.311248 3.732973 5.051632 4.052755 2.758340 1.025508 2.090014 3.383202 2.741716 2.738731 5.810694 4.234416 3.570069 2.552505 3.090792 3.744613 5.714722 6.515662 6.391876 1.707549 0.000000 2.329878 0.991704 2.826074 4.881554 4.007407 3.597993 3.941518 3.635176 5.481575 4.035440 3.405659 4.507358 3.959844 5.996390 5.809430 6.037351 3.640493 3.396900 4.385009 2.662708 4.198974 0.000000 4.041995 5.022466 3.282223 0.994759 2.424673 4.480566 3.315579 3.752483 3.863453 1.972714 5.656368 3.522652 4.835954 4.153753 4.882298 3.497919 6.353397 6.187921 5.671445 4.754979 4.687193 5.172475 0.000000 C5H12NO4P 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 0 169.03156099999995 AuxInfo=1/0/N:9,11,8,10,7,6,4,5,2,3,1/CRV:4.3,8.1,10.1,11.4/rA:23P4OO1OO1NCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s7;s4s5s7;s1;s8;s8;s9;s9;s9;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3544507 0.7011393 0.6431443 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= 4465 NPrTT= 22002 LenC2= 4252 LenP2D= 14243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.82D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -893.345122106686 -893.478447190873 -0.133325084186 -893.445695172772 0.032752018101 -892.795588515757 0.650106657015 -892.795579543434 0.000008972323 -887.182196493712 5.613383049722 -892.903445094433 -5.721248600721 -893.471358776705 -0.567913682273 -893.851109486887 -0.379750710182 -893.835550572717 0.015558914170 -893.865019410928 -0.029468838211 -893.885775627737 -0.020756216809 -893.885809590460 -0.000033962723 -893.885823658474 -0.000014068014 -893.885824662737 -0.000001004263 -893.885824829190 -0.000000166453 -893.885824869029 -0.000000039839 -893.885824873976 -0.000000004947 -893.885824874544 -0.000000000568 -893.885824874559 -0.000000000015 -893.885824875 20 8.903344884450e+02 -3.719092247241e+03 1.128882840050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.27D-15 1.39D-09 XBig12= 1.31D+02 4.48D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.27D-15 1.39D-09 XBig12= 5.54D+01 1.79D+00. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 8.68D-02 5.10D-02. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 3.99D-05 7.78D-04. 42 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 3.07D-09 5.15D-06. 5 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 2.82D-13 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 323 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.183 -0.553 95.126 2.869 0.769 91.299 144.119 1.970 186.170 7.812 -4.133 175.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT845.900S 2017-05-18T09:08:34.000+02:00 -76.46950 -18.80714 -18.78877 -18.76670 -18.73253 -13.97065 -10.03177 -9.97303 -9.93170 -9.92300 -9.89653 -6.44258 -4.66049 -4.65806 -4.65666 -1.01386 -0.94401 -0.93565 -0.86746 -0.82180 -0.71639 -0.68942 -0.64949 -0.60140 -0.54956 -0.52222 -0.47076 -0.44920 -0.43509 -0.42599 -0.40890 -0.40540 -0.39601 -0.38780 -0.37595 -0.36779 -0.35697 -0.34750 -0.34095 -0.32820 -0.32214 -0.30807 -0.27590 -0.27048 -0.23317 -0.23055 -0.22069 -0.18621 -0.05200 -0.02233 0.00658 0.03428 0.04835 0.05504 0.06089 0.08513 0.09055 0.11607 0.12292 0.13337 0.13707 0.14697 0.15224 0.15990 0.16753 0.18290 0.19544 0.19787 0.21463 0.23490 0.24456 0.24727 0.25825 0.25969 0.28144 0.29548 0.33217 0.35141 0.36914 0.37791 0.38390 0.43705 0.44690 0.46207 0.46283 0.49047 0.49311 0.51465 0.54633 0.56459 0.59045 0.60713 0.64118 0.64905 0.67248 0.71281 0.72460 0.73093 0.77425 0.79603 0.79975 0.80909 0.82493 0.83863 0.85600 0.86655 0.88292 0.91063 0.94538 0.96812 0.99401 1.01440 1.03568 1.05405 1.07479 1.09067 1.10423 1.13533 1.15702 1.19616 1.26344 1.29360 1.38955 1.43986 1.60449 1.65094 1.72708 4.66662 4.72530 4.77813 6.27049 22.41401 22.54856 22.56053 22.61741 22.64106 31.51455 41.41468 41.46939 41.50335 41.54664 166.64287 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 P O O O O N C C C C C H H H H H H H H H H H H 1.148872 -0.706677 -0.635970 -0.419925 -0.217191 -0.590488 0.217693 -0.782102 -0.693952 0.135829 -0.887375 0.285473 0.278271 0.222433 0.237051 0.232802 0.260402 0.277152 0.259769 0.320684 0.273401 0.394432 0.389415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O N C C C C C 1.148872 -0.312245 -0.635970 -0.030511 -0.217191 0.003598 0.217693 -0.218358 -0.001665 0.135829 -0.090052 0.00000 -5.62403569e-01 -7.99524119e-01 -7.65222794e-01 1.03182543e+02 -5.53108865e-01 9.51260914e+01 2.86937969e+00 7.68762561e-01 9.12988499e+01 -26.4576 -11.7831 -7.5900 -0.0027 -0.0019 -0.0004 7.5714 60.0961 84.6249 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 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 -26.2977 60.0463 84.5729 137.8574 152.2755 156.5550 171.2114 221.6262 238.6903 247.6251 250.9338 262.8003 281.8143 306.1894 346.9890 358.1304 394.8251 440.7914 486.0957 530.5941 567.2566 609.8591 661.3282 696.6593 718.9043 722.3449 748.5172 845.6699 907.6464 919.4185 938.8310 967.3226 981.2837 1021.9960 1030.9295 1060.2278 1117.9635 1170.6343 1245.7434 1282.8669 1293.4832 1320.6289 1332.8351 1377.2981 1394.6062 1430.6785 1442.1959 1462.3669 1476.2954 1653.2645 1661.6485 2990.9272 3013.0333 3024.4441 3089.0210 3103.6943 3113.9153 3132.5911 3139.4420 3403.0196 3521.2798 3551.3152 3585.9593 4.6924 7.8184 6.1601 1.4939 2.1361 4.9726 2.1771 3.4341 1.7156 2.7530 1.6434 2.3655 2.3315 2.0196 2.3232 2.9600 2.0542 2.3057 3.3640 2.0603 1.9976 6.9128 4.0799 5.4996 3.6198 5.2065 1.5805 1.8720 1.7678 1.8444 1.3544 1.8566 1.6231 2.9403 1.8094 1.9806 1.7706 1.7383 1.4334 2.1384 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