Gaussian 09 GINC-KIMIK2069 CBGUSER 000219402 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.06059999999997 0 1 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8967.inp" -scrdir="/scratch/" chk=000219402.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 12 7 11 8 17 9 19 10 20 11 12 8 10 13 9 14 11 15 12 16 18 1.4529 1.4083 1.426 0.9832 1.4107 1.001 1.4333 1.0066 1.1913 1.2078 1.5486 1.5377 1.1153 1.5495 1.113 1.5431 1.1143 1.541 1.1184 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 1 1 1 8 8 10 2 2 2 7 7 9 3 3 3 8 8 11 4 4 4 7 7 12 1 1 5 6 6 10 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 17 19 20 8 10 13 10 13 13 7 9 14 9 14 14 8 11 15 11 15 15 7 12 16 12 16 16 5 9 9 10 18 18 111.8141 110.5712 110.1698 109.5088 107.2679 107.7384 104.6161 112.5239 111.6789 112.4795 104.7909 111.1124 110.5154 104.9481 113.3784 111.7827 111.4126 110.9733 104.7386 105.0184 113.8511 110.9891 108.5119 109.5931 105.8322 111.6525 110.4723 110.5877 118.0088 109.1403 132.8383 117.9588 124.9476 117.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 17 17 17 19 19 19 20 20 20 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 8 8 15 15 4 4 7 7 16 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 11 11 8 8 8 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 10 13 5 9 7 9 14 8 11 15 7 12 16 2 9 14 2 9 14 2 9 14 4 12 16 4 12 16 4 12 16 3 11 15 3 11 15 3 11 15 1 5 1 5 1 5 6 18 6 18 6 18 -9.9684 111.4047 -128.7089 -179.0753 2.0545 -167.6779 79.4963 -45.1987 -49.1834 67.4584 -172.707 133.9197 11.7652 -107.5038 -103.6191 13.5157 135.7815 138.0665 -104.7988 17.4671 10.4562 127.5909 -110.1432 -87.0433 33.8477 157.3555 30.9942 151.8851 -84.6071 158.1797 -80.9294 42.5785 -139.0739 100.709 -20.8989 108.1997 -12.0174 -133.6253 -15.0967 -135.3138 103.0783 -113.8786 67.4818 6.6293 -172.0103 130.0885 -48.5511 -13.8484 166.3796 -134.1073 46.1208 102.4503 -77.3217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3726 LenP2D= 13379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.38D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00515 0.00630 0.00687 0.00853 0.01747 0.02185 0.02483 0.03726 0.04219 0.04370 0.04774 0.05121 0.05558 0.05725 0.06199 0.06480 0.07185 0.07342 0.07769 0.08345 0.11024 0.15116 0.15861 0.16007 0.16549 0.17583 0.18345 0.18937 0.21067 0.21603 0.23585 0.24983 0.25956 0.27276 0.27450 0.27988 0.28480 0.31595 0.32029 0.32181 0.32321 0.34184 0.35590 0.40049 0.41510 0.42354 0.44829 0.46819 0.47286 0.50709 0.51909 0.89929 1.06814 RFO step: Lambda=-7.66227747D-07. 1 2 3 0.00157089 0.00000185 0.00000000 0.00000192 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.80440 2.70858 2.77151 1.87162 2.74649 1.90535 2.75282 1.89487 2.32967 2.36804 2.92889 2.91571 2.08613 2.93163 2.09268 2.93371 2.08091 2.89724 2.10243 2.10124 1.92294 1.91494 1.87270 1.86727 1.85333 1.89879 1.87626 1.99881 1.90436 1.92720 1.82295 1.97757 1.95014 1.81315 1.97467 1.92017 1.96297 1.94944 1.85063 1.81258 1.97398 1.91636 1.94677 1.89902 1.91285 1.93934 1.88163 1.88305 2.12138 1.89536 2.26622 2.09831 2.13990 2.04495 -0.26438 1.89517 -2.30083 3.13112 -0.03139 3.05742 1.09592 -1.08503 -0.88204 1.14815 -3.04797 2.17176 0.02626 -2.02901 -1.63031 0.44634 2.52822 2.55716 -1.64937 0.43250 0.38720 2.46386 -1.73745 -1.14716 0.97514 3.03518 0.92308 3.04537 -1.17777 3.08085 -1.08003 0.98000 -2.65781 1.51472 -0.56184 1.65793 -0.45273 -2.52929 -0.46078 -2.57144 1.63519 -1.80885 1.30953 0.31088 -2.85394 2.42650 -0.73831 -0.07180 3.07800 -2.22176 0.92805 2.00225 -1.13113 -0.00002 0.00006 -0.00012 -0.00002 0.00013 0.00024 0.00000 -0.00005 0.00004 0.00009 0.00007 -0.00012 0.00004 0.00008 0.00004 -0.00001 0.00000 0.00001 0.00005 0.00000 0.00003 0.00006 0.00026 0.00008 -0.00004 0.00006 -0.00004 0.00004 0.00005 -0.00008 0.00001 -0.00006 0.00001 0.00003 -0.00003 0.00004 0.00008 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00011 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00005 0.00001 0.00002 0.00008 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00010 -0.00001 0.00006 0.00004 -0.00001 0.00004 -0.00003 -0.00008 -0.00003 0.00001 -0.00004 0.00000 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00008 0.00002 0.00000 -0.00002 -0.00004 0.00005 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00012 -0.00004 -0.00001 -0.00005 0.00010 0.00009 -0.00020 -0.00017 0.00008 0.00010 -0.00014 -0.00027 0.00006 0.00018 -0.00004 -0.00013 -0.00008 -0.00031 0.00026 0.00004 -0.00003 -0.00007 0.00046 0.00014 -0.00007 0.00010 -0.00020 0.00020 0.00026 -0.00031 -0.00003 -0.00050 0.00031 0.00005 0.00020 -0.00006 -0.00005 0.00026 -0.00004 -0.00009 -0.00022 0.00016 0.00009 0.00003 0.00004 0.00076 -0.00033 -0.00063 -0.00009 0.00009 -0.00002 0.00008 -0.00013 0.00005 -0.00021 0.00005 -0.00037 0.00049 0.00018 0.00499 0.00517 0.00539 -0.00090 -0.00087 -0.00056 0.00164 0.00059 0.00131 0.00067 0.00013 0.00019 0.00047 -0.00007 -0.00001 0.00052 -0.00002 0.00005 -0.00051 0.00014 -0.00040 -0.00040 0.00025 -0.00029 -0.00014 0.00050 -0.00003 -0.00003 -0.00026 -0.00028 0.00020 -0.00003 -0.00005 -0.00003 -0.00026 -0.00029 -0.00014 -0.00048 -0.00012 -0.00046 -0.00035 -0.00069 0.00176 0.00208 0.00112 0.00144 0.00147 0.00179 -0.00016 0.00009 -0.00029 0.00001 0.00008 0.00025 0.00027 0.00010 -0.00006 -0.00003 0.00024 -0.00034 0.00004 0.00007 0.00018 0.00009 0.00008 0.00043 -0.00008 -0.00006 0.00010 0.00041 0.00064 0.00034 0.00023 0.00014 -0.00043 -0.00018 0.00031 -0.00008 0.00015 0.00005 -0.00022 0.00000 -0.00036 0.00038 0.00056 -0.00035 0.00015 0.00024 -0.00024 -0.00040 -0.00053 0.00023 -0.00035 0.00009 0.00033 0.00023 0.00008 -0.00004 -0.00007 0.00007 -0.00017 0.00010 0.00067 0.00067 0.00040 0.00116 -0.00010 -0.00234 -0.00244 -0.00281 -0.00025 0.00018 -0.00040 0.00269 0.00276 0.00254 -0.00110 -0.00099 -0.00072 -0.00132 -0.00121 -0.00094 -0.00133 -0.00121 -0.00095 -0.00061 -0.00061 -0.00008 -0.00035 -0.00035 0.00019 -0.00013 -0.00013 0.00041 0.00113 0.00111 0.00156 0.00093 0.00091 0.00137 0.00116 0.00114 0.00160 -0.00112 -0.00251 -0.00049 -0.00188 -0.00084 -0.00223 -0.00168 -0.00124 -0.00124 -0.00080 -0.00184 -0.00140 -0.00004 0.00005 -0.00030 -0.00003 0.00018 0.00034 0.00007 -0.00007 0.00001 0.00007 0.00009 -0.00061 0.00010 0.00025 0.00014 -0.00004 0.00000 0.00012 0.00018 -0.00002 0.00008 0.00035 0.00109 0.00048 0.00016 0.00024 -0.00063 0.00002 0.00057 -0.00038 0.00012 -0.00045 0.00009 0.00006 -0.00016 0.00032 0.00051 -0.00009 0.00011 0.00015 -0.00046 -0.00024 -0.00043 0.00027 -0.00031 0.00086 0.00000 -0.00040 -0.00001 0.00006 -0.00008 0.00015 -0.00031 0.00015 0.00046 0.00072 0.00003 0.00165 0.00008 0.00265 0.00272 0.00258 -0.00114 -0.00069 -0.00097 0.00433 0.00335 0.00385 -0.00043 -0.00086 -0.00052 -0.00085 -0.00128 -0.00094 -0.00080 -0.00123 -0.00090 -0.00112 -0.00048 -0.00047 -0.00074 -0.00010 -0.00009 -0.00027 0.00037 0.00037 0.00110 0.00085 0.00129 0.00113 0.00088 0.00132 0.00113 0.00088 0.00131 -0.00126 -0.00299 -0.00061 -0.00234 -0.00119 -0.00292 0.00008 0.00084 -0.00012 0.00064 -0.00037 0.00039 2.80436 2.70863 2.77121 1.87158 2.74667 1.90569 2.75289 1.89480 2.32969 2.36810 2.92898 2.91509 2.08623 2.93187 2.09282 2.93367 2.08091 2.89736 2.10261 2.10122 1.92302 1.91529 1.87379 1.86775 1.85349 1.89903 1.87563 1.99883 1.90493 1.92681 1.82306 1.97712 1.95023 1.81321 1.97451 1.92049 1.96348 1.94935 1.85074 1.81273 1.97353 1.91611 1.94634 1.89929 1.91254 1.94019 1.88163 1.88266 2.12137 1.89541 2.26613 2.09846 2.13960 2.04509 -0.26391 1.89589 -2.30080 3.13277 -0.03130 3.06007 1.09865 -1.08244 -0.88318 1.14747 -3.04894 2.17609 0.02961 -2.02516 -1.63074 0.44548 2.52770 2.55631 -1.65065 0.43156 0.38640 2.46262 -1.73835 -1.14828 0.97466 3.03470 0.92233 3.04527 -1.17787 3.08058 -1.07966 0.98038 -2.65671 1.51557 -0.56055 1.65906 -0.45184 -2.52797 -0.45966 -2.57056 1.63650 -1.81011 1.30653 0.31026 -2.85628 2.42532 -0.74123 -0.07172 3.07884 -2.22188 0.92868 2.00188 -1.13074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000056 0.007110 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247112e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 12 7 11 8 17 9 19 10 20 11 12 8 10 13 9 14 11 15 12 16 18 1.484 1.4333 1.4666 0.9904 1.4534 1.0083 1.4567 1.0027 1.2328 1.2531 1.5499 1.5429 1.1039 1.5514 1.1074 1.5525 1.1012 1.5332 1.1126 1.1119 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 8 9 10 1 1 1 8 8 10 2 2 2 7 7 9 3 3 3 8 8 11 4 4 4 7 7 12 1 1 5 6 6 10 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 17 19 20 8 10 13 10 13 13 7 9 14 9 14 14 8 11 15 11 15 15 7 12 16 12 16 16 5 9 9 10 18 18 110.1764 109.7179 107.2977 106.9868 106.188 108.7926 107.5018 114.5232 109.1116 110.4202 104.4472 113.3063 111.735 103.8858 113.1405 110.0178 112.47 111.6949 106.0332 103.853 113.1009 109.7992 111.5419 108.8058 109.5985 111.1159 107.8094 107.891 121.5462 108.5961 129.8446 120.2241 122.6073 117.1667 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 11 11 11 7 7 17 17 17 19 19 19 20 20 20 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 8 8 15 15 4 4 7 7 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 7 7 7 11 11 8 8 8 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 8 10 13 5 9 7 9 14 8 11 15 7 12 16 2 9 14 2 9 14 2 9 14 4 12 16 4 12 16 4 12 16 3 11 15 3 11 15 3 11 15 1 5 1 5 1 5 6 18 6 18 6 -15.1476 108.5851 -131.8281 179.4002 -1.7983 175.177 62.7918 -62.1675 -50.5369 65.7844 -174.6361 124.4325 1.5047 -116.2535 -93.41 25.5734 144.8563 146.5143 -94.5022 24.7806 22.1851 141.1685 -99.5486 -65.7272 55.8714 173.9029 52.8884 174.487 -67.4815 176.52 -61.8814 56.1501 -152.2812 86.7871 -32.191 94.9924 -25.9392 -144.9174 -26.401 -147.3326 93.6892 -103.6392 75.0304 17.8118 -163.5185 139.0284 -42.302 -4.1141 176.3565 -127.2975 53.1731 114.7204 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.196956 0.000000 3.350040 3.575035 0.000000 3.082138 4.020238 3.036034 0.000000 2.231165 4.357172 3.128092 4.426005 0.000000 3.489342 5.823534 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13240 0.85925 0.95402 0.88580 1.05762 1.17259 1.19677 0.22842 0.36553 0.37374 1.13229 0.85950 0.94154 0.90933 1.32161 1.05208 1.09035 0.50633 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5.6894 -0.6998 0.4918 -2.0643 2.4221 -0.3578 5.6894 -0.6998 0.4918 13.0082 -54.6856 -1.9185 -6.1876 -22.6569 25.9312 9.9634 -3.2233 34.9908 15.4053 -1033.4119 -729.4916 -475.1573 -124.1498 18.0922 -148.2540 48.2824 7.7977 80.9016 -329.0922 -262.1258 -219.9716 41.9622 15.3122 -66.1859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.117015 0.000000 3.319713 3.747177 0.000000 2.962629 4.389853 2.723364 0.000000 2.328769 4.225576 3.217336 4.271515 0.000000 3.567227 5.920647 5.106181 2.651600 5.226918 0.000000 1.484025 2.384827 3.250186 2.480575 3.560881 3.539779 0.000000 2.426317 1.466621 2.498500 2.987162 3.641893 4.845368 1.549901 0.000000 2.425631 2.521518 1.453382 3.139241 2.526340 5.144683 2.441916 1.551350 0.000000 2.461341 3.721200 3.524524 1.456729 4.442746 2.419724 1.542925 2.601529 3.337284 0.000000 1.433318 3.182020 2.488086 3.336140 1.232810 4.578647 2.392496 2.443376 1.552451 3.365113 0.000000 2.895963 4.873321 4.766172 2.431571 4.944614 1.253111 2.536844 3.943137 4.540867 1.533154 4.094720 0.000000 2.099133 2.355297 4.287030 3.430881 4.269416 3.980339 1.103931 2.177439 3.319424 2.188113 3.185209 2.805989 0.000000 3.346026 2.140136 2.561790 2.898485 4.545775 5.068698 2.231038 1.107397 2.192983 2.702790 3.360787 4.206304 2.825520 0.000000 3.274257 2.665222 2.051573 4.210462 2.809213 6.232058 3.366254 2.227056 1.101172 4.398582 2.186503 5.607618 4.079303 2.797400 0.000000 3.410402 3.854998 4.091338 2.108814 5.422198 3.087214 2.160659 2.889554 3.949748 1.112559 4.273534 2.153224 2.473252 2.639941 4.930390 0.000000 3.915357 0.990417 3.873582 5.001480 4.613054 6.776693 3.270427 2.027822 2.741279 4.522288 3.674835 5.772774 3.339271 2.433059 2.515114 4.600019 0.000000 3.231344 4.978306 5.593754 3.450401 5.436895 2.075667 2.843615 4.343522 5.133427 2.267967 4.600563 1.111930 2.669028 4.697739 6.134070 2.623910 5.939832 0.000000 3.135801 4.019579 1.008270 1.769557 3.526721 4.235505 2.936563 2.594568 2.000090 2.795168 2.698807 3.985477 4.022723 2.538839 2.882375 3.388227 4.337055 4.905481 0.000000 3.316438 5.255239 3.402421 1.002721 4.510127 2.025047 3.146506 3.887373 3.885245 1.995243 3.769105 2.297491 4.029948 3.892718 4.958521 2.722845 5.913478 3.406841 2.434282 0.000000 1.3061112 0.7161472 0.6577411 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3714 LenP2D= 13309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.31D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -683.672558324490 -683.741973987071 -0.069415662581 -683.833799688943 -0.091825701872 -683.158923858868 0.674875830075 -683.856025403011 -0.697101544144 -683.926818856226 -0.070793453214 -683.929591790769 -0.002772934543 -683.929780839914 -0.000189049145 -683.929802823133 -0.000021983219 -683.929811791394 -0.000008968261 -683.929652649223 0.000159142171 -683.929653024984 -0.000000375761 -683.929652987247 0.000000037737 -683.929653090567 -0.000000103320 -683.929653092258 -0.000000001691 -683.929653092436 -0.000000000179 -683.929653092481 -0.000000000045 -683.929653092497 -0.000000000016 -683.929653092 18 6.817379391204e+02 -3.155647491193e+03 1.015465278020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58269978e+00 -1.07490891e+00 1.05555834e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003809842 0.010165440 0.000144200 -0.004207642 -0.007694463 0.027666257 0.006799413 -0.007547068 -0.036305403 -0.004429334 -0.004017033 -0.028544931 -0.060082004 0.033168699 -0.032477370 0.016966386 0.028378144 -0.063509217 0.014817312 0.000435888 0.011779546 0.001295489 0.000143056 0.001127888 -0.000637866 -0.000551227 0.008597570 0.004689727 -0.005685061 0.014449793 0.035161538 -0.027357428 0.027814243 -0.012818031 -0.032050578 0.053120250 0.003199432 -0.007632916 -0.007355252 -0.004126973 0.006409455 -0.002796303 0.007311284 0.006341757 0.003218663 -0.003795704 0.007124681 0.004707970 -0.002534587 -0.004315547 0.000351124 0.000187358 0.007205294 0.007197598 -0.002942595 -0.002067497 0.004043572 0.001336954 -0.000453596 0.006769802 0.063509217 0.019226835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.949978176309 -683.950114568440 -0.000136392131 -683.950113215473 0.000001352967 -683.950116027943 -0.000002812470 -683.950134089406 -0.000018061464 -683.950132646828 0.000001442579 -683.950134343074 -0.000001696246 -683.950134363093 -0.000000020019 -683.950134377508 -0.000000014416 -683.950134378825 -0.000000001317 -683.950134378957 -0.000000000132 -683.950134378960 -0.000000000003 -683.950134379 12 6.810719069060e+02 -3.137983065778e+03 1.006934653527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -18.824454 -18.823971 -18.815536 -18.798119 -18.778869 -18.768105 -10.040601 -10.038711 -10.012843 -10.004559 -9.994590 -9.986003 -1.029042 -1.020550 -0.980055 -0.970017 -0.956575 -0.941034 -0.759840 -0.717573 -0.660685 -0.585857 -0.580427 -0.539623 -0.520190 -0.500575 -0.498093 -0.470551 -0.453497 -0.438957 -0.431636 -0.409675 -0.395400 -0.383863 -0.380095 -0.363577 -0.358802 -0.344461 -0.322246 -0.298704 -0.286305 -0.269171 -0.266995 -0.262536 -0.257503 -0.220157 -0.126039 -0.072607 -0.001200 0.008592 0.036526 0.065015 0.070119 0.080998 0.091224 0.095431 0.111409 0.124953 0.126365 0.144613 0.163735 0.170199 0.184521 0.189116 0.211478 0.217571 0.250001 0.259875 0.271872 0.282851 0.297706 0.312946 0.329789 0.341804 0.349544 0.357246 0.363403 0.370943 0.387551 0.406901 0.442161 0.445134 0.462151 0.470469 0.487299 0.507633 0.549320 0.595807 0.619448 0.636401 0.667196 0.680746 0.701080 0.719007 0.735566 0.765794 0.781152 0.799853 0.809699 0.832944 0.849982 0.852033 0.870982 0.912199 0.926776 0.938407 0.967525 0.991314 0.997158 1.029508 1.058168 1.078731 1.094182 1.111368 1.165352 1.172335 1.274276 1.317792 1.537685 1.615449 1.647122 1.702491 1.746834 1.771178 22.324793 22.388738 22.466530 22.504196 22.573716 22.592218 41.422116 41.466247 41.483010 41.496283 41.518859 41.535466 29.117414 29.115720 29.118274 29.117981 29.116711 29.117611 15.956650 15.955435 15.957801 15.957490 15.958632 15.958061 2.406573 2.562205 2.657209 2.570042 2.739849 2.564741 1.800938 1.828968 1.795955 1.676963 1.736808 1.693718 1.451291 1.683985 1.493822 1.533740 1.707257 1.689883 1.739070 2.083054 1.593774 2.167865 1.999400 2.041253 1.925587 2.363256 2.230726 2.255777 2.381930 2.334408 2.247040 2.319820 2.387921 2.423349 2.066279 2.347188 2.032051 1.659058 2.156499 1.857799 1.582300 1.440018 1.924130 1.885579 2.201925 1.820237 1.761895 1.883617 1.892484 1.831574 1.774238 1.930294 1.495166 2.236277 2.284750 1.806731 2.680299 1.741809 1.752967 1.666797 1.802955 1.720375 2.255571 1.979489 1.863558 2.122194 1.849814 2.040180 2.205809 2.150851 2.265080 2.067780 1.899020 2.810866 2.637938 2.585393 2.469457 2.572786 2.394992 2.488232 2.435894 2.613516 2.716990 2.655379 2.687759 2.780875 2.883411 2.817805 2.805557 2.979851 2.910989 2.921548 2.902157 2.875044 2.913018 2.898663 2.873738 3.043781 2.771840 2.868768 2.652727 2.850780 2.907403 3.109652 2.922074 3.075614 4.852059 4.983223 5.034505 4.975985 5.170388 5.214431 57.415301 57.408543 57.405407 57.397528 57.387835 57.373881 105.851997 105.847373 105.848699 105.846863 105.843391 105.843222 6.810719069060D+02 PT1397.900S 2017-11-28T02:26:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C H H H H H H H H -0.226141 -0.443292 -0.408368 -0.490526 -0.133919 -0.169270 -0.103292 -0.164926 -0.218566 -0.149816 0.160717 -0.055516 0.280357 0.279062 0.281321 0.247257 0.354269 0.221966 0.359436 0.379244 0.00000 -18.76811 -10.04060 -10.03871 -10.01284 -10.00456 -9.99459 -9.98600 -1.02904 -1.02055 -0.98005 -0.97002 -0.95657 -0.94103 -0.75984 -0.71757 -0.66069 -0.58586 -0.58043 -0.53962 -0.52019 -0.50057 -0.49809 -0.47055 -0.45350 -0.43896 -0.43164 -0.40967 -0.39540 -0.38386 -0.38010 -0.36358 -0.35880 -0.34446 -0.32225 -0.29870 -0.28630 -0.26917 -0.26700 -0.26254 -0.25750 -0.22016 -0.12604 -0.07261 -0.00120 0.00859 0.03653 0.06501 0.07012 0.08100 0.09122 0.09543 0.11141 0.12495 0.12637 0.14461 0.16373 0.17020 0.18452 0.18912 0.21148 0.21757 0.25000 0.25988 0.27187 0.28285 0.29771 0.31295 0.32979 0.34180 0.34954 0.35725 0.36340 0.37094 0.38755 0.40690 0.44216 0.44513 0.46215 0.47047 0.48730 0.50763 0.54932 0.59581 0.61945 0.63640 0.66720 0.68075 0.70108 0.71901 0.73557 0.76579 0.78115 0.79985 0.80970 0.83294 0.84998 0.85203 0.87098 0.91220 0.92678 0.93841 0.96753 0.99131 0.99716 1.02951 1.05817 1.07873 1.09418 1.11137 1.16535 1.17233 1.27428 1.31779 1.53768 1.61545 1.64712 1.70249 1.74683 1.77118 22.32479 22.38874 22.46653 22.50420 22.57372 22.59222 41.42212 41.46625 41.48301 41.49628 41.51886 41.53547 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 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 -18.82445 -18.82397 -18.81554 -18.79812 -18.77887 -18.76811 -10.04060 -10.03871 -10.01284 -10.00456 -9.99459 -9.98600 -1.02904 -1.02055 -0.98005 -0.97002 -0.95657 -0.94103 -0.75984 -0.71757 -0.66069 -0.58586 -0.58043 -0.53962 -0.52019 -0.50057 -0.49809 -0.47055 -0.45350 -0.43896 -0.43164 -0.40967 -0.39540 -0.38386 -0.38010 -0.36358 -0.35880 -0.34446 -0.32225 -0.29870 -0.28630 -0.26917 -0.26700 -0.26254 -0.25750 -0.22016 -0.12604 -0.07261 -0.00120 0.00859 0.03653 0.06501 0.07012 0.08100 0.09122 0.09543 0.11141 0.12495 0.12637 0.14461 0.16373 0.17020 0.18452 0.18912 0.21148 0.21757 0.25000 0.25988 0.27187 0.28285 0.29771 0.31295 0.32979 0.34180 0.34954 0.35725 0.36340 0.37094 0.38755 0.40690 0.44216 0.44513 0.46215 0.47047 0.48730 0.50763 0.54932 0.59581 0.61945 0.63640 0.66720 0.68075 0.70108 0.71901 0.73557 0.76579 0.78115 0.79985 0.80970 0.83294 0.84998 0.85203 0.87098 0.91220 0.92678 0.93841 0.96753 0.99131 0.99716 1.02951 1.05817 1.07873 1.09418 1.11137 1.16535 1.17233 1.27428 1.31779 1.53768 1.61545 1.64712 1.70249 1.74683 1.77118 22.32479 22.38874 22.46653 22.50420 22.57372 22.59222 41.42212 41.46625 41.48301 41.49628 41.51886 41.53547 -0.00047 0.58054 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07329 0.05780 -0.00266 -0.01724 0.07747 0.00764 0.03723 0.02450 -0.00118 0.00693 -0.00671 0.03650 0.00785 0.00196 -0.01540 -0.00753 -0.00820 -0.01068 -0.00957 -0.00703 -0.00316 0.00538 0.00168 -0.00546 -0.01401 -0.03176 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13247 0.85920 0.95786 0.89966 1.02798 1.16327 1.20393 0.22619 0.36951 0.38604 1.13236 0.85943 0.94647 0.91868 1.25620 1.12312 1.05654 0.45087 0.33280 0.36419 1.13235 0.85943 0.94726 0.91174 1.14975 1.25246 1.03576 0.34010 0.47978 0.31650 1.13226 0.85960 0.93351 0.91793 1.31743 1.16815 0.97592 0.54034 0.42071 0.24475 1.13256 0.85910 0.98496 0.84333 1.07321 1.25851 1.03661 0.25899 0.37788 0.34157 1.13260 0.85910 0.98384 0.86777 0.96641 1.23868 1.14533 0.35460 0.37964 0.26009 1.17446 0.81397 0.74797 0.57704 0.78131 0.82153 0.94763 -0.00551 0.04541 0.16927 1.17444 0.81407 0.74329 0.58585 0.89474 0.90435 0.75304 0.10588 0.16523 0.03061 1.17441 0.81408 0.74305 0.57670 0.91326 0.88733 0.76565 0.13367 0.15222 0.06367 1.17440 0.81408 0.74635 0.56034 0.91789 0.90961 0.74396 0.14239 0.10386 0.00575 1.17471 0.81393 0.80998 0.26382 0.80064 0.88375 0.73357 0.06151 0.12803 0.13914 1.17468 0.81394 0.80503 0.45994 0.65424 0.88535 0.92158 0.13927 0.08808 0.10118 0.50837 0.20838 0.51205 0.23116 0.51243 0.21573 0.50462 0.24708 0.48514 0.16145 0.50712 0.28476 0.45952 0.15835 0.45731 0.14959 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C H H H H H H H H -0.226095 -0.440658 -0.425136 -0.510601 -0.166726 -0.188072 -0.073095 -0.171493 -0.224041 -0.118636 0.190907 -0.043296 0.283255 0.256785 0.271844 0.248306 0.353405 0.208122 0.382127 0.393100 0.00000 1.76201410e+00 -1.10608608e+00 1.34927196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4786 -2.8114 3.4295 6.3026 -72.7338 -72.0056 -73.5458 6.0733 -0.8718 -2.2950 0.0279 0.7561 -0.7840 6.0733 -0.8718 -2.2950 23.8038 -54.3152 3.7433 -13.6493 -27.8453 30.0417 8.4641 2.3938 36.3641 18.0188 -1089.6584 -786.7766 -530.0680 -155.0969 26.4250 -198.7963 49.2524 11.0251 56.1350 -321.6424 -267.7125 -216.0323 38.1281 11.7471 -56.9572 0 -683.9501344 9.008E-9 8.937E-5 0.0207519,0.5621528,-0.5829047,4.5153675,-0.6481593,-1.7062875 C01 [X(C6H8O6)] 1.7620141 -1.1060861 1.349272 @ 0.000064955 0.000027329 0.000071627 0.000001793 -0.000014593 -0.000160139 -0.000152495 -0.000087780 0.000051067 -0.000007352 0.000084507 0.000006104 -0.000002732 0.000016157 -0.000071414 -0.000007384 0.000093313 -0.000055761 0.000074968 -0.000144651 -0.000231433 -0.000028688 -0.000039571 0.000134795 -0.000095066 -0.000023063 0.000009676 -0.000213686 0.000122026 0.000258646 -0.000073400 -0.000060320 0.000112377 0.000018250 -0.000110439 0.000016212 0.000016451 0.000096975 0.000013037 0.000053251 -0.000013640 0.000005648 -0.000004819 0.000020017 0.000035992 0.000069031 -0.000011968 -0.000013870 0.000006770 0.000016360 0.000029627 0.000035354 0.000017335 -0.000015119 0.000189279 0.000100034 -0.000182886 0.000055520 -0.000088029 -0.000014187 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000219402 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32272.inp" -scrdir="/scratch/" chk=000219402-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 000219402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000314 0.000116 0.019494 0.005814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.503954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.0263902289 136 320 136 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.117015 0.000000 3.319712 3.747177 0.000000 2.962629 4.389853 2.723364 0.000000 2.328769 4.225575 3.217335 4.271515 0.000000 3.567227 5.920648 5.106181 2.651600 5.226918 0.000000 1.484026 2.384827 3.250185 2.480575 3.560882 3.539779 0.000000 2.426316 1.466620 2.498500 2.987162 3.641893 4.845368 1.549901 0.000000 2.425630 2.521517 1.453383 3.139241 2.526339 5.144683 2.441916 1.551350 0.000000 2.461341 3.721200 3.524524 1.456729 4.442746 2.419724 1.542924 2.601529 3.337284 0.000000 1.433317 3.182020 2.488087 3.336141 1.232809 4.578647 2.392497 2.443376 1.552451 3.365112 0.000000 2.895963 4.873322 4.766171 2.431571 4.944614 1.253111 2.536844 3.943137 4.540867 1.533154 4.094720 0.000000 2.099134 2.355296 4.287030 3.430881 4.269417 3.980340 1.103932 2.177439 3.319424 2.188113 3.185209 2.805989 0.000000 3.346026 2.140136 2.561790 2.898485 4.545775 5.068699 2.231038 1.107397 2.192983 2.702791 3.360787 4.206304 2.825520 0.000000 3.274257 2.665222 2.051573 4.210462 2.809213 6.232058 3.366254 2.227056 1.101172 4.398582 2.186503 5.607618 4.079304 2.797400 0.000000 3.410402 3.854998 4.091338 2.108814 5.422197 3.087214 2.160659 2.889554 3.949748 1.112559 4.273534 2.153224 2.473252 2.639941 4.930390 0.000000 3.915357 0.990417 3.873583 5.001480 4.613055 6.776693 3.270427 2.027822 2.741280 4.522288 3.674835 5.772774 3.339270 2.433059 2.515115 4.600019 0.000000 3.231344 4.978305 5.593753 3.450401 5.436895 2.075667 2.843615 4.343522 5.133427 2.267966 4.600563 1.111930 2.669028 4.697740 6.134070 2.623911 5.939832 0.000000 3.135801 4.019579 1.008269 1.769558 3.526720 4.235506 2.936563 2.594569 2.000090 2.795168 2.698807 3.985478 4.022723 2.538839 2.882375 3.388228 4.337055 4.905481 0.000000 3.316439 5.255239 3.402420 1.002721 4.510127 2.025047 3.146506 3.887374 3.885245 1.995244 3.769106 2.297491 4.029948 3.892719 4.958521 2.722845 5.913478 3.406842 2.434282 0.000000 C6H8O6 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 0 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.3061114 0.7161472 0.6577411 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= 3916 NPrTT= 20376 LenC2= 3714 LenP2D= 13309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.31D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -683.693930336998 -683.750389686086 -0.056459349088 -683.834022700057 -0.083633013971 -683.161068019797 0.672954680259 -683.885668047148 -0.724600027351 -683.944521732403 -0.058853685255 -683.949768231154 -0.005246498751 -683.950073884494 -0.000305653340 -683.950085181176 -0.000011296682 -683.950088368903 -0.000003187726 -683.950114642772 -0.000026273869 -683.950114528622 0.000000114149 -683.950114808725 -0.000000280102 -683.950114878359 -0.000000069634 -683.950114888118 -0.000000009759 -683.950114888762 -0.000000000645 -683.950114888844 -0.000000000081 -683.950114888877 -0.000000000033 -683.950114889 18 6.810720122902e+02 -3.137983244022e+03 1.006934726614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.57D-15 1.59D-09 XBig12= 1.08D+02 3.26D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 6.59D+01 1.47D+00. 60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 1.67D-01 4.19D-02. 60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 1.41D-04 1.06D-03. 49 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 3.05D-08 1.69D-05. 5 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 3.26D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 1.12D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.410 1.143 80.338 -2.823 -1.898 68.433 143.016 2.752 153.983 -2.957 -6.426 120.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681.800S 2017-11-28T02:29:47.000+01:00 -18.82446 -18.82397 -18.81554 -18.79813 -18.77887 -18.76810 -10.04059 -10.03871 -10.01284 -10.00455 -9.99459 -9.98600 -1.02904 -1.02055 -0.98005 -0.97002 -0.95657 -0.94103 -0.75984 -0.71757 -0.66068 -0.58586 -0.58043 -0.53962 -0.52019 -0.50057 -0.49809 -0.47055 -0.45350 -0.43896 -0.43164 -0.40967 -0.39540 -0.38386 -0.38010 -0.36358 -0.35880 -0.34446 -0.32225 -0.29871 -0.28631 -0.26917 -0.26700 -0.26254 -0.25750 -0.22016 -0.12604 -0.07261 -0.00120 0.00859 0.03653 0.06501 0.07011 0.08100 0.09122 0.09544 0.11140 0.12495 0.12637 0.14461 0.16373 0.17020 0.18452 0.18911 0.21148 0.21757 0.24999 0.25986 0.27187 0.28284 0.29772 0.31294 0.32979 0.34181 0.34954 0.35724 0.36340 0.37095 0.38755 0.40689 0.44215 0.44516 0.46215 0.47047 0.48731 0.50763 0.54932 0.59581 0.61945 0.63640 0.66718 0.68074 0.70108 0.71902 0.73558 0.76580 0.78115 0.79987 0.80970 0.83296 0.84999 0.85203 0.87099 0.91219 0.92679 0.93840 0.96755 0.99132 0.99716 1.02949 1.05818 1.07872 1.09418 1.11137 1.16535 1.17233 1.27428 1.31779 1.53768 1.61543 1.64712 1.70249 1.74683 1.77118 22.32480 22.38874 22.46653 22.50420 22.57372 22.59222 41.42212 41.46625 41.48301 41.49628 41.51886 41.53547 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 O O O O O O C C C C C C H H H H H H H H -0.226121 -0.440650 -0.425123 -0.510589 -0.166725 -0.188064 -0.072968 -0.171592 -0.223903 -0.118670 0.190874 -0.043338 0.283215 0.256811 0.271796 0.248313 0.353407 0.208115 0.382105 0.393108 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.226121 -0.087243 -0.043017 -0.117481 -0.166725 -0.188064 0.210246 0.085219 0.047893 0.129643 0.190874 0.164777 0.00000 4.78019468e-01 2.40117382e+00 3.92868441e-01 9.14098457e+01 1.14266771e+00 8.03381744e+01 -2.82289040e+00 -1.89780346e+00 6.84329315e+01 -14.4815 -11.1686 -0.0009 -0.0008 0.0005 10.0981 64.1296 67.2712 101.4329 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 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