Gaussian 09 GINC-KIMIK2034 CBGUSER 000087779 EM64L-G09RevD.01 16-Jun-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 139.025461 0 1 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.1,9.4/rA:22P4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3290.inp" -scrdir="/scratch/" chk=000087779.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 000087779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 8 9 6 10 11 7 12 13 14 15 16 17 18 19 20 21 22 1.6187 1.6187 1.5019 1.7827 1.4163 1.4167 1.5218 1.0953 1.096 1.5201 1.0958 1.0959 1.0946 1.0945 1.0946 1.0924 1.093 1.0925 1.0933 1.0926 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 1 1 6 6 10 5 5 5 7 7 12 6 6 6 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 9 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 103.7928 113.486 105.2988 114.4415 105.0182 113.7664 120.905 119.0621 113.6468 109.6231 108.3201 109.8529 108.6843 106.4463 112.3292 109.584 109.4694 109.2911 109.447 106.552 110.9576 110.2801 110.968 108.113 108.3159 108.1032 110.0322 108.496 110.851 108.6464 110.0565 108.703 110.5454 109.7177 108.6633 110.0066 108.9681 108.903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 6 10 11 6 10 11 6 10 11 17 18 19 20 21 22 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 -50.105 -174.9391 60.0021 170.3097 -65.4735 59.9961 64.8799 -58.4672 -174.2317 174.1062 50.7592 -65.0054 -60.0035 176.6494 60.8849 -72.464 168.797 49.5066 42.0167 -79.48 161.5532 -179.6885 -58.0067 58.5119 -56.4671 65.2148 -178.2667 59.6276 -178.6905 -62.172 60.3074 -179.9274 -60.1676 -61.5414 58.2239 177.9836 -177.8802 -58.115 61.6448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3448 LenP2D= 11610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00270 0.00433 0.00477 0.00486 0.01421 0.02065 0.03749 0.04079 0.04812 0.04963 0.05565 0.05628 0.06977 0.08187 0.08398 0.09613 0.10315 0.10360 0.10768 0.10849 0.12076 0.12218 0.13309 0.14281 0.15536 0.15993 0.16012 0.16023 0.16044 0.16089 0.16330 0.16661 0.17353 0.17494 0.19064 0.21703 0.21949 0.22160 0.25804 0.30207 0.30714 0.34137 0.34154 0.34175 0.34205 0.34288 0.34298 0.34321 0.34444 0.34490 0.34522 0.34609 0.34708 0.35412 0.38126 0.41752 0.43806 0.46915 0.72326 RFO step: Lambda=-2.48843962D-07. 1 2 3 0.00161846 0.00000158 0.00000000 0.00000138 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.30785 3.30321 3.00295 3.52763 2.78939 2.79883 2.91900 2.08737 2.08722 2.91717 2.09202 2.09100 2.09045 2.08760 2.08980 2.09405 2.07989 2.08889 2.08816 2.08782 2.07967 1.82966 1.92472 1.85869 2.01708 1.74668 2.06407 2.08415 2.05597 1.95642 1.87659 1.85030 1.95253 1.94018 1.88289 1.94238 1.91685 1.90831 1.91896 1.91757 1.85787 1.94392 1.93278 1.94030 1.88180 1.88141 1.88107 1.94408 1.83375 1.94298 1.90758 1.91223 1.92177 1.92887 1.93031 1.83792 1.91473 1.92271 1.92829 -0.78094 -2.96292 1.06033 -1.57817 0.54435 2.78157 1.11734 -1.03555 -3.04597 3.01786 0.86497 -1.14545 -1.05943 3.07086 1.06044 -1.23652 2.98323 0.90343 1.41610 -0.70771 -2.79109 3.09678 -1.05731 0.97524 -1.07685 1.05224 3.08480 1.02938 -3.12471 -1.09216 1.04580 3.13978 -1.05275 -1.08207 1.01190 3.10257 -3.12125 -1.02728 1.06339 0.00026 -0.00020 -0.00013 -0.00006 0.00005 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 -0.00007 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00097 -0.00039 -0.00020 0.00011 -0.00001 -0.00021 0.00002 -0.00003 0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00004 0.00006 0.00001 0.00002 0.00002 0.00000 0.00039 -0.00004 -0.00010 -0.00020 0.00001 0.00000 -0.00075 0.00054 0.00000 0.00014 -0.00022 0.00002 0.00014 -0.00009 0.00009 0.00006 0.00009 -0.00014 -0.00004 -0.00007 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00004 0.00005 -0.00017 0.00001 0.00007 0.00000 0.00010 0.00003 0.00004 -0.00007 -0.00008 -0.00001 -0.00051 -0.00049 -0.00038 0.00076 0.00086 0.00075 0.00075 0.00063 0.00078 0.00115 0.00103 0.00118 0.00090 0.00078 0.00093 -0.00056 -0.00063 -0.00057 0.00130 0.00130 0.00128 0.00039 0.00031 0.00032 0.00058 0.00051 0.00051 0.00057 0.00050 0.00050 0.00057 0.00062 0.00058 0.00053 0.00057 0.00054 0.00072 0.00076 0.00073 0.00029 -0.00030 -0.00004 -0.00023 0.00018 -0.00010 -0.00012 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00012 -0.00001 -0.00011 0.00005 0.00004 0.00012 -0.00001 -0.00006 -0.00005 0.00007 0.00020 -0.00010 -0.00006 -0.00005 -0.00009 -0.00011 -0.00010 0.00018 0.00007 0.00005 0.00002 -0.00009 0.00010 -0.00002 -0.00001 0.00000 0.00003 -0.00007 0.00035 -0.00012 -0.00004 -0.00016 -0.00009 0.00000 -0.00002 0.00004 0.00004 0.00002 0.00081 0.00084 0.00078 0.00021 0.00013 0.00035 0.00091 0.00102 0.00094 0.00077 0.00087 0.00079 0.00094 0.00105 0.00097 -0.00014 0.00003 0.00008 -0.00021 -0.00021 -0.00022 0.00011 0.00021 0.00015 0.00010 0.00019 0.00014 -0.00007 0.00003 -0.00003 0.00012 0.00005 0.00005 0.00019 0.00012 0.00012 -0.00002 -0.00009 -0.00008 0.00126 -0.00069 -0.00024 -0.00012 0.00017 -0.00031 -0.00011 0.00001 0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 0.00002 0.00027 -0.00006 -0.00021 -0.00015 0.00006 0.00012 -0.00076 0.00048 -0.00006 0.00021 -0.00002 -0.00008 0.00008 -0.00014 0.00001 -0.00005 -0.00001 0.00004 0.00003 -0.00002 0.00004 -0.00009 0.00006 0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00018 -0.00011 0.00003 -0.00016 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00030 0.00035 0.00039 0.00097 0.00100 0.00110 0.00166 0.00165 0.00172 0.00191 0.00190 0.00197 0.00184 0.00183 0.00189 -0.00071 -0.00060 -0.00049 0.00109 0.00110 0.00106 0.00050 0.00052 0.00047 0.00068 0.00070 0.00065 0.00050 0.00052 0.00047 0.00069 0.00066 0.00063 0.00072 0.00069 0.00066 0.00070 0.00068 0.00065 3.30912 3.30252 3.00271 3.52751 2.78956 2.79852 2.91890 2.08738 2.08726 2.91719 2.09205 2.09100 2.09045 2.08760 2.08982 2.09405 2.07991 2.08892 2.08817 2.08783 2.07969 1.82993 1.92466 1.85848 2.01693 1.74674 2.06419 2.08339 2.05646 1.95637 1.87680 1.85028 1.95245 1.94026 1.88275 1.94238 1.91680 1.90830 1.91900 1.91759 1.85785 1.94395 1.93269 1.94036 1.88181 1.88141 1.88107 1.94414 1.83373 1.94316 1.90748 1.91226 1.92162 1.92889 1.93033 1.83794 1.91469 1.92267 1.92830 -0.78064 -2.96257 1.06073 -1.57720 0.54534 2.78267 1.11901 -1.03389 -3.04425 3.01978 0.86687 -1.14348 -1.05759 3.07269 1.06234 -1.23723 2.98263 0.90293 1.41719 -0.70661 -2.79003 3.09728 -1.05679 0.97571 -1.07617 1.05294 3.08544 1.02988 -3.12419 -1.09169 1.04649 3.14044 -1.05211 -1.08135 1.01260 3.10323 -3.12055 -1.02660 1.06403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000039 0.005287 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.619917e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 8 9 6 10 11 7 12 13 14 15 16 17 18 19 20 21 22 1.7504 1.748 1.5891 1.8667 1.4761 1.4811 1.5447 1.1046 1.1045 1.5437 1.107 1.1065 1.1062 1.1047 1.1059 1.1081 1.1006 1.1054 1.105 1.1048 1.1005 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 1 1 6 6 10 5 5 5 7 7 12 6 6 6 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 9 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 104.8318 110.2782 106.4949 115.5702 100.0774 118.2624 119.4131 117.7986 112.0948 107.5206 106.0143 111.8719 111.1641 107.8816 111.29 109.8276 109.3378 109.9486 109.8684 106.4481 111.3782 110.7402 111.1709 107.8193 107.797 107.7776 111.3874 105.0664 111.3244 109.2963 109.5627 110.1095 110.5162 110.5984 105.3053 109.7057 110.1632 110.4829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 10 10 10 11 11 11 5 5 5 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 9 6 10 11 6 10 11 6 10 11 17 18 19 20 21 22 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 -44.7446 -169.7626 60.7527 -90.4227 31.1887 159.3724 64.0191 -59.3324 -174.521 172.9107 49.5591 -65.6294 -60.701 175.9475 60.7589 -70.8476 170.9262 51.7625 81.1365 -40.5489 -159.9177 177.4322 -60.5795 55.8773 -61.6991 60.2892 176.7459 58.9789 -179.0328 -62.5761 59.9202 179.8959 -60.3179 -61.9979 57.9777 177.764 -178.8344 -58.8588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.1,9.4/rA:22P4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618678 0.000000 1.618665 2.547452 0.000000 1.501925 2.610294 2.624436 0.000000 1.782689 2.705707 2.700651 2.755329 0.000000 2.769475 3.238262 4.078382 3.302551 1.521770 0.000000 4.142087 4.614765 5.223390 4.722254 2.526725 1.520129 0.000000 2.642177 1.416326 2.993565 3.921782 3.205727 3.820676 4.914227 0.000000 2.618181 3.884992 1.416682 3.251468 3.167289 4.631872 5.547880 4.307161 0.000000 2.385205 2.908849 2.841246 3.657840 1.095320 2.155838 2.746881 2.888967 3.337487 0.000000 2.367986 3.643745 2.938932 3.007750 1.095966 2.141378 2.753785 4.186362 2.887632 1.755162 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74218 1.22740 0.95278 1.02771 1.02350 0.19202 1.83204 1.83016 1.83474 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1.2140 6.7236 -7.9376 2.2913 -4.9477 -0.3984 -0.2759 -7.4485 -16.6257 10.8540 5.9778 -0.9794 -4.9422 -5.7785 -11.9238 -3.5350 -1154.8820 -538.4703 -370.6478 26.2381 -29.0950 -1.6470 10.6462 -19.6998 -10.5598 -274.6142 -252.5454 -158.1269 -7.3147 -14.2811 0.1622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.1,9.4/rA:22P4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.750441 0.000000 1.747982 2.772357 0.000000 1.589091 2.741778 2.824616 0.000000 1.866740 2.899019 2.771657 2.969712 0.000000 2.835476 3.381181 4.181075 3.505443 1.544670 0.000000 4.232292 4.802422 5.315292 4.934878 2.549623 1.543698 0.000000 2.789389 1.476084 3.156738 4.099358 3.411810 3.999915 5.152198 0.000000 2.768351 3.598054 1.481077 3.212646 4.153173 5.484235 6.698553 4.080633 0.000000 2.438514 3.064798 2.827598 3.836993 1.104589 2.208477 2.838165 3.064948 4.306884 0.000000 2.417082 3.822593 2.952656 3.191175 1.104510 2.199521 2.805793 4.384673 4.218265 1.785856 0.000000 3.030380 2.951785 4.458860 3.795378 2.184403 1.107050 2.185102 3.450235 5.734155 2.552218 3.109345 0.000000 2.980720 3.695903 4.511961 3.105918 2.177689 1.106511 2.183670 4.631995 5.636165 3.110037 2.548692 1.773024 0.000000 4.578383 4.971990 5.418978 5.558830 2.816988 2.202654 1.106218 4.997851 6.875201 2.656722 3.164831 2.557613 3.111894 0.000000 5.026742 5.413354 6.274153 5.560369 3.513043 2.193450 1.104713 5.809015 7.624260 3.848650 3.822166 2.521562 2.525644 1.786629 0.000000 4.546403 5.448471 5.468685 5.107271 2.816855 2.199778 1.105872 5.882908 6.797751 3.208168 2.620913 3.110789 2.545958 1.787312 1.785876 0.000000 3.140704 2.144701 3.610658 4.562755 3.109767 3.525503 4.433480 1.108124 4.783360 2.551130 4.131069 2.930422 4.353945 4.117263 5.072484 5.235855 0.000000 3.678195 2.057865 4.110656 4.779663 4.415430 4.791037 5.946701 1.100628 4.823732 4.110344 5.424672 4.061235 5.355369 5.790624 6.472991 6.767086 1.801495 0.000000 2.989452 2.141824 2.699099 4.368498 3.712642 4.639132 5.730636 1.105393 3.488890 3.230099 4.514228 4.286298 5.291589 5.505846 6.516086 6.328847 1.808349 1.808277 0.000000 3.189082 3.469558 2.135835 3.657512 4.747604 5.973758 7.272562 3.814609 1.105005 4.812846 5.018659 6.028949 6.158478 7.400487 8.145955 7.510521 4.696390 4.346606 3.171121 0.000000 2.870420 3.918419 2.136726 2.729739 4.365970 5.561979 6.830055 4.724346 1.104825 4.773500 4.314682 5.892926 5.495489 7.174300 7.695478 6.852324 5.432534 5.432575 4.325314 1.806926 0.000000 3.645828 4.551293 2.065238 4.160996 4.728034 6.174146 7.240076 4.826811 1.100513 4.748154 4.622629 6.514048 6.395467 7.332573 8.233486 7.233556 5.434178 5.608927 4.071102 1.808457 1.811824 0.000000 1.8445162 0.8244810 0.7243921 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3401 LenP2D= 11323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -764.158747355581 -764.036474296616 0.122273058965 -764.381308689117 -0.344834392502 -764.524067553681 -0.142758864563 -764.576922948718 -0.052855395037 -764.580171283772 -0.003248335054 -764.580770340977 -0.000599057205 -764.580792834524 -0.000022493547 -764.580795064672 -0.000002230148 -764.580909917046 -0.000114852374 -764.580909334032 0.000000583014 -764.580910118336 -0.000000784304 -764.580910137279 -0.000000018943 -764.580910148350 -0.000000011070 -764.580910148673 -0.000000000323 -764.580910148687 -0.000000000014 -764.580910148687 0.000000000000 -764.580910149 17 7.627531962049e+02 -3.052123428962e+03 8.997733888582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31094213. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63439532e-01 2.09583963e-01 -2.15302932e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033853112 0.004773289 -0.009726033 0.006529076 -0.042577964 0.021465319 0.046266805 -0.016674406 -0.035607721 0.006672087 0.032482889 0.084040456 -0.022309331 0.011105397 -0.019367778 -0.001806724 -0.003602200 0.006440501 -0.002691448 0.000441149 -0.000901546 0.002407520 -0.017540296 -0.018468544 0.008217651 0.020876299 -0.007536534 0.000466496 -0.002604465 -0.007315311 0.000823598 0.006697434 -0.000845131 -0.000102439 -0.007557588 0.002241831 0.000993111 0.001574337 0.006716666 -0.001395514 -0.002233851 -0.007383827 -0.006268097 -0.001220789 0.002109571 -0.001389313 0.007258963 -0.001562356 -0.008538251 -0.001263775 -0.007676342 0.000516595 -0.004378045 0.003221547 0.005723088 0.001893859 -0.007002969 -0.000198248 0.007767967 0.006078400 -0.005007426 0.005635631 -0.007637217 0.004943875 -0.000853834 -0.001282980 0.084040456 0.016776014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.619529871174 -764.619567279289 -0.000037408115 -764.619563359278 0.000003920011 -764.619567728972 -0.000004369694 -764.619567861449 -0.000000132477 -764.619567873140 -0.000000011691 -764.619567873697 -0.000000000557 -764.619567873726 -0.000000000028 -764.619567873732 -0.000000000006 -764.619567874 9 7.615021256253e+02 -2.994291621275e+03 8.719777106091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31089477. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -76.480973 -18.787311 -18.782973 -18.734195 -9.952443 -9.947090 -9.928341 -9.913384 -9.895854 -6.452472 -4.669736 -4.668945 -4.666589 -0.955836 -0.920840 -0.868305 -0.735024 -0.663740 -0.633422 -0.625210 -0.551632 -0.516043 -0.455567 -0.437283 -0.430315 -0.408442 -0.400122 -0.395002 -0.386619 -0.382449 -0.365000 -0.348288 -0.320878 -0.316598 -0.306429 -0.301319 -0.281850 -0.247839 -0.244561 -0.232228 -0.226698 -0.031850 0.005090 0.038345 0.060042 0.069640 0.080060 0.089119 0.101618 0.120447 0.121038 0.133148 0.145043 0.157963 0.163125 0.164953 0.169538 0.176185 0.180056 0.195592 0.199983 0.209904 0.229033 0.247408 0.260058 0.266546 0.270338 0.276751 0.291585 0.297420 0.314070 0.336711 0.351117 0.371303 0.398091 0.428812 0.443636 0.488000 0.501526 0.538028 0.606742 0.643143 0.695339 0.708875 0.749505 0.774731 0.804342 0.810052 0.837645 0.863055 0.887795 0.918167 0.938136 0.955540 1.001370 1.007220 1.022656 1.035858 1.046658 1.065865 1.080046 1.091791 1.100092 1.101781 1.141938 1.157398 1.191273 1.336402 1.509958 1.547982 1.701091 4.658545 4.722078 4.774407 6.261364 22.480612 22.506784 22.510003 22.597806 22.639042 41.444172 41.492624 41.538349 166.626735 106.132743 29.118466 29.118259 29.119086 15.959397 15.959524 15.955131 15.958943 15.957629 15.605897 14.672481 14.670182 14.673972 2.491961 2.667662 2.817668 1.413125 1.645442 1.605115 1.598320 1.462661 1.912631 1.660713 1.190667 1.230035 1.301545 1.152272 1.151632 1.437643 1.129734 1.123197 1.941454 1.573870 1.180750 1.633816 1.534228 2.148880 2.181190 2.194668 2.278067 2.190407 3.090916 2.434714 2.149409 1.806128 1.556370 1.513830 1.587241 1.411189 1.194435 1.294036 1.281691 1.082895 1.218402 1.122028 1.055203 1.180719 1.273840 1.149074 1.498650 1.123463 1.587686 1.173126 1.419912 1.287661 1.354245 1.334424 1.476749 1.779446 1.547131 1.790372 1.893768 1.988689 1.635146 1.965981 2.551949 2.291886 2.367787 2.532995 2.373647 2.326729 2.560112 2.573762 2.591809 2.644044 2.611388 2.662655 2.781496 2.924079 2.968305 3.057631 2.796246 3.034734 3.102619 2.745690 2.680877 2.820613 2.524632 2.773782 2.604826 2.580161 2.599017 2.652023 2.619794 2.737391 2.704732 2.598373 2.750088 4.945523 4.998398 5.223090 11.471958 11.510671 11.498919 25.458189 57.392041 57.396649 57.406266 57.398662 57.374068 105.851515 105.848849 105.844770 431.445433 7.615021256253D+02 PT1716.800S 2017-06-16T12:14:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P O O O C C C C C H H H H H H H H H H H H H 1.406736 -0.496129 -0.520090 -0.618461 -0.805886 -0.318648 -0.674404 -0.521694 -0.511666 0.243465 0.276208 0.219447 0.246023 0.205568 0.231079 0.212326 0.213097 0.249045 0.249526 0.246107 0.220763 0.247588 0.00000 -9.94709 -9.92834 -9.91338 -9.89585 -6.45247 -4.66974 -4.66895 -4.66659 -0.95584 -0.92084 -0.86831 -0.73502 -0.66374 -0.63342 -0.62521 -0.55163 -0.51604 -0.45557 -0.43728 -0.43031 -0.40844 -0.40012 -0.39500 -0.38662 -0.38245 -0.36500 -0.34829 -0.32088 -0.31660 -0.30643 -0.30132 -0.28185 -0.24784 -0.24456 -0.23223 -0.22670 -0.03185 0.00509 0.03835 0.06004 0.06964 0.08006 0.08912 0.10162 0.12045 0.12104 0.13315 0.14504 0.15796 0.16313 0.16495 0.16954 0.17619 0.18006 0.19559 0.19998 0.20990 0.22903 0.24741 0.26006 0.26655 0.27034 0.27675 0.29158 0.29742 0.31407 0.33671 0.35112 0.37130 0.39809 0.42881 0.44364 0.48800 0.50153 0.53803 0.60674 0.64314 0.69534 0.70888 0.74951 0.77473 0.80434 0.81005 0.83765 0.86306 0.88780 0.91817 0.93814 0.95554 1.00137 1.00722 1.02266 1.03586 1.04666 1.06586 1.08005 1.09179 1.10009 1.10178 1.14194 1.15740 1.19127 1.33640 1.50996 1.54798 1.70109 4.65854 4.72208 4.77441 6.26136 22.48061 22.50678 22.51000 22.59781 22.63904 41.44417 41.49262 41.53835 166.62673 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 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 -76.48097 -18.78731 -18.78297 -18.73420 -9.95244 -9.94709 -9.92834 -9.91338 -9.89585 -6.45247 -4.66974 -4.66895 -4.66659 -0.95584 -0.92084 -0.86831 -0.73502 -0.66374 -0.63342 -0.62521 -0.55163 -0.51604 -0.45557 -0.43728 -0.43031 -0.40844 -0.40012 -0.39500 -0.38662 -0.38245 -0.36500 -0.34829 -0.32088 -0.31660 -0.30643 -0.30132 -0.28185 -0.24784 -0.24456 -0.23223 -0.22670 -0.03185 0.00509 0.03835 0.06004 0.06964 0.08006 0.08912 0.10162 0.12045 0.12104 0.13315 0.14504 0.15796 0.16313 0.16495 0.16954 0.17619 0.18006 0.19559 0.19998 0.20990 0.22903 0.24741 0.26006 0.26655 0.27034 0.27675 0.29158 0.29742 0.31407 0.33671 0.35112 0.37130 0.39809 0.42881 0.44364 0.48800 0.50153 0.53803 0.60674 0.64314 0.69534 0.70888 0.74951 0.77473 0.80434 0.81005 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74230 1.22723 0.95496 1.02612 1.04001 0.31011 1.83096 1.82792 1.83014 0.16507 0.16607 0.16496 0.57727 0.53193 0.56736 0.33892 0.25633 0.14718 1.13247 0.85935 0.94061 0.95273 1.30208 0.98504 1.10247 0.52980 0.29151 0.39967 1.13244 0.85939 0.93716 0.95505 1.01537 1.25847 1.12006 0.29305 0.49604 0.46424 1.13273 0.85903 0.96631 1.01138 1.19472 1.10634 1.00973 0.50953 0.45276 0.38249 1.17425 0.81422 0.71278 0.77220 0.84403 0.94155 0.90626 0.12044 0.27501 0.17707 1.17428 0.81433 0.72250 0.61192 0.83624 0.92641 0.89463 0.02863 0.16346 0.13490 1.17426 0.81437 0.72514 0.68612 0.87259 0.92102 0.90784 0.14696 0.22067 0.20062 1.17437 0.81440 0.74837 0.67329 0.96170 0.84780 0.81619 0.19229 0.14692 0.12288 1.17438 0.81440 0.74875 0.67242 0.71470 0.93296 0.97523 0.06782 0.18423 0.19912 0.50538 0.24115 0.50404 0.21570 0.51163 0.26816 0.51047 0.25320 0.51045 0.28201 0.51010 0.26181 0.51010 0.27539 0.51367 0.27401 0.51143 0.24217 0.51049 0.25052 0.51310 0.26071 0.50825 0.23757 0.51232 0.25237 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 P O O O C C C C C H H H H H H H H H H H H H 1.295167 -0.495729 -0.531274 -0.625023 -0.737799 -0.307295 -0.669596 -0.498227 -0.484019 0.253464 0.280261 0.220210 0.236332 0.207547 0.228087 0.214512 0.212317 0.246399 0.238990 0.226186 0.254176 0.235313 0.00000 -3.65404141e-01 -6.14170166e-01 -1.56160945e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9288 -1.5611 -3.9692 4.3651 -53.1329 -61.0545 -71.3195 0.4229 -3.3201 -1.3413 8.7027 0.7811 -9.4839 0.4229 -3.3201 -1.3413 37.7972 -54.7421 15.9433 13.8941 -3.6993 3.1607 1.0952 -23.7348 -4.7646 -2.1724 -1422.9101 -532.6254 -330.8723 -14.3871 -11.8897 -55.5615 -18.7392 14.7239 -17.6338 -316.5612 -299.2218 -156.9926 -13.4338 -2.2912 -15.3872 0 -764.6195679 5.262E-9 7.083E-5 6.4702797,0.580731,-7.0510106,0.3143959,-2.468436,-0.9972253 C01 [X(C5H13O3P1)] -0.3654041 -0.6141702 -1.5616094 @ -0.000000434 0.000388669 -0.000142356 0.000043301 -0.000249112 0.000118109 -0.000042246 -0.000022152 0.000188372 0.000001984 -0.000077590 -0.000101753 0.000087401 -0.000037386 0.000070232 -0.000014219 0.000000048 -0.000013711 0.000005725 -0.000002206 -0.000004713 -0.000019649 0.000016262 -0.000072926 -0.000071804 -0.000005654 -0.000002126 -0.000018885 0.000005929 -0.000013052 -0.000006278 0.000010113 -0.000014896 0.000007453 -0.000009599 -0.000000429 -0.000001632 -0.000008106 0.000004468 -0.000001778 -0.000001972 -0.000007697 0.000000961 -0.000005515 -0.000000262 -0.000004793 0.000002495 -0.000002562 0.000003981 -0.000003958 -0.000002805 0.000008019 -0.000003590 -0.000008703 0.000018839 -0.000002160 -0.000006239 0.000004194 -0.000003683 -0.000001992 -0.000002485 -0.000000442 0.000012794 0.000002344 0.000009610 0.000002246 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.1,9.4/rA:22P4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000087779 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H13O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.025461 0 1 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.1,9.4/rA:22P4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4939.inp" -scrdir="/scratch/" chk=000087779-Freq.chk nprocshared=8 mem=31GB #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 000087779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (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| 0.000328 0.000082 0.101156 0.029472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.975608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.1921976709 124 280 124 41 41 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 22 22 22 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 0 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.1,9.4/rA:22P4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.750441 0.000000 1.747982 2.772357 0.000000 1.589092 2.741778 2.824616 0.000000 1.866739 2.899018 2.771656 2.969712 0.000000 2.835476 3.381181 4.181075 3.505444 1.544670 0.000000 4.232292 4.802421 5.315291 4.934879 2.549623 1.543697 0.000000 2.789389 1.476085 3.156738 4.099359 3.411810 3.999915 5.152197 0.000000 2.768351 3.598055 1.481077 3.212646 4.153173 5.484235 6.698553 4.080633 0.000000 2.438514 3.064799 2.827597 3.836994 1.104590 2.208478 2.838165 3.064948 4.306884 0.000000 2.417082 3.822593 2.952656 3.191175 1.104511 2.199521 2.805794 4.384674 4.218264 1.785857 0.000000 3.030379 2.951784 4.458859 3.795378 2.184402 1.107049 2.185101 3.450235 5.734155 2.552218 3.109345 0.000000 2.980720 3.695902 4.511961 3.105918 2.177689 1.106511 2.183670 4.631995 5.636165 3.110038 2.548692 1.773023 0.000000 4.578384 4.971990 5.418978 5.558830 2.816989 2.202654 1.106217 4.997851 6.875202 2.656723 3.164832 2.557613 3.111894 0.000000 5.026742 5.413354 6.274152 5.560369 3.513043 2.193449 1.104713 5.809015 7.624260 3.848650 3.822166 2.521562 2.525645 1.786628 0.000000 4.546403 5.448471 5.468685 5.107271 2.816856 2.199778 1.105873 5.882908 6.797751 3.208169 2.620914 3.110789 2.545958 1.787313 1.785876 0.000000 3.140704 2.144701 3.610657 4.562755 3.109766 3.525503 4.433479 1.108124 4.783361 2.551130 4.131069 2.930422 4.353945 4.117263 5.072484 5.235855 0.000000 3.678195 2.057865 4.110656 4.779664 4.415430 4.791037 5.946701 1.100628 4.823732 4.110344 5.424672 4.061235 5.355369 5.790625 6.472991 6.767087 1.801496 0.000000 2.989451 2.141825 2.699098 4.368498 3.712641 4.639132 5.730636 1.105393 3.488890 3.230099 4.514227 4.286298 5.291589 5.505846 6.516086 6.328848 1.808350 1.808277 0.000000 3.189082 3.469558 2.135835 3.657512 4.747604 5.973758 7.272562 3.814609 1.105006 4.812846 5.018659 6.028948 6.158478 7.400487 8.145955 7.510521 4.696390 4.346606 3.171121 0.000000 2.870420 3.918419 2.136727 2.729738 4.365969 5.561979 6.830055 4.724346 1.104826 4.773501 4.314682 5.892925 5.495488 7.174300 7.695478 6.852325 5.432534 5.432575 4.325314 1.806926 0.000000 3.645827 4.551293 2.065238 4.160996 4.728033 6.174145 7.240075 4.826810 1.100512 4.748154 4.622628 6.514047 6.395466 7.332573 8.233485 7.233556 5.434178 5.608926 4.071101 1.808457 1.811824 0.000000 C5H13O3P 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 0 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.1,9.4/rA:22P4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8445161 0.8244810 0.7243922 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= 3570 NPrTT= 17247 LenC2= 3401 LenP2D= 11323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -764.199610863772 -763.882074082007 0.317536781765 -764.290699812821 -0.408625730814 -764.500755656858 -0.210055844037 -764.600467665092 -0.099712008234 -764.617335052375 -0.016867387283 -764.619259957347 -0.001924904972 -764.619507394874 -0.000247437527 -764.619517177433 -0.000009782559 -764.619519812959 -0.000002635526 -764.619490670375 0.000029142584 -764.619489349955 0.000001320420 -764.619490932528 -0.000001582573 -764.619490936809 -0.000000004281 -764.619490943986 -0.000000007177 -764.619490944485 -0.000000000498 -764.619490944568 -0.000000000083 -764.619490944562 0.000000000005 -764.619490945 18 7.615024246063e+02 -2.994292146571e+03 8.719780333488e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31089933. IVT= 66666 IEndB= 66666 NGot= 4160749568 MDV= 4130647778 LenX= 4130647778 LenY= 4130631961 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31084191. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.93D-15 1.45D-09 XBig12= 9.83D+01 2.97D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.93D-15 1.45D-09 XBig12= 3.76D+01 1.17D+00. 66 vectors produced by pass 2 Test12= 4.93D-15 1.45D-09 XBig12= 6.10D-02 4.94D-02. 66 vectors produced by pass 3 Test12= 4.93D-15 1.45D-09 XBig12= 1.36D-05 3.80D-04. 31 vectors produced by pass 4 Test12= 4.93D-15 1.45D-09 XBig12= 5.96D-10 2.58D-06. 4 vectors produced by pass 5 Test12= 4.93D-15 1.45D-09 XBig12= 2.60D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.630 1.199 85.973 0.921 -2.503 75.944 135.519 3.258 148.435 0.816 -14.939 149.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395.400S 2017-06-16T12:15:25.000+02:00 -76.48096 -18.78730 -18.78295 -18.73418 -9.95244 -9.94709 -9.92834 -9.91339 -9.89585 -6.45246 -4.66972 -4.66893 -4.66658 -0.95583 -0.92083 -0.86830 -0.73502 -0.66374 -0.63342 -0.62521 -0.55163 -0.51604 -0.45556 -0.43728 -0.43031 -0.40844 -0.40012 -0.39500 -0.38662 -0.38245 -0.36500 -0.34828 -0.32088 -0.31660 -0.30642 -0.30132 -0.28184 -0.24783 -0.24455 -0.23222 -0.22669 -0.03184 0.00511 0.03836 0.06006 0.06964 0.08006 0.08914 0.10161 0.12044 0.12105 0.13315 0.14503 0.15796 0.16312 0.16497 0.16954 0.17619 0.18005 0.19558 0.19999 0.20990 0.22903 0.24743 0.26004 0.26654 0.27032 0.27675 0.29160 0.29743 0.31408 0.33670 0.35112 0.37130 0.39810 0.42883 0.44364 0.48801 0.50160 0.53810 0.60678 0.64316 0.69534 0.70889 0.74954 0.77475 0.80435 0.81008 0.83765 0.86307 0.88779 0.91817 0.93814 0.95555 1.00141 1.00724 1.02266 1.03586 1.04666 1.06587 1.08005 1.09179 1.10009 1.10178 1.14193 1.15740 1.19128 1.33641 1.50994 1.54800 1.70111 4.65855 4.72209 4.77444 6.26138 22.48061 22.50678 22.51000 22.59781 22.63904 41.44418 41.49264 41.53836 166.62675 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 P O O O C C C C C H H H H H H H H H H H H H 1.295774 -0.495814 -0.531453 -0.625127 -0.737965 -0.307273 -0.669581 -0.498393 -0.483959 0.253450 0.280253 0.220191 0.236334 0.207547 0.228090 0.214507 0.212356 0.246431 0.239013 0.226164 0.254135 0.235319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O O C C C C C 1.295774 -0.495814 -0.531453 -0.625127 -0.204261 0.149252 -0.019437 0.199407 0.231659 0.00000 3.66422381e-01 7.84670180e-01 -1.48294658e+00 1.01629595e+02 1.19939866e+00 8.59734251e+01 9.20721700e-01 -2.50339101e+00 7.59438742e+01 -15.7458 -7.2332 -4.3025 -0.0020 -0.0015 0.0010 44.3012 64.3696 73.6045 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 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