Gaussian 09 GINC-KIMIK2022 CBGUSER 000233557 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:12,11,8,7,6,10,5,4,3,13,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6;s7;s8s11;s1s9s10;s5;s6;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29845.inp" -scrdir="/scratch/" chk=000233557.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 21 9 4 5 7 6 8 9 14 10 15 11 16 12 17 13 13 18 12 19 20 1.361 0.995 1.2079 1.4681 1.3561 1.4739 1.364 1.4706 1.4602 1.0982 1.435 1.1012 1.349 1.0902 1.3495 1.0907 1.5174 1.3534 1.0947 1.4542 1.0899 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 2 2 5 6 6 13 7 7 12 8 8 11 1 1 9 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 5 7 7 6 8 8 9 14 14 10 15 15 11 16 16 12 17 17 5 13 13 13 18 18 12 19 19 11 20 20 9 10 10 112.5718 125.8475 116.3453 117.7425 125.7786 116.561 117.5547 128.2322 119.771 111.8634 128.5083 118.0096 113.4052 121.7746 116.6977 121.5111 121.9983 116.7622 121.232 124.8102 120.9648 114.1779 125.8573 114.9678 119.1665 120.4325 121.927 117.6403 120.0619 122.1437 117.794 109.585 123.5213 126.869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 14 14 4 4 15 15 3 3 16 16 4 4 17 17 2 2 5 5 6 6 18 18 7 7 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 12 9 10 6 8 6 8 9 14 9 14 11 16 11 16 10 15 10 15 12 17 12 17 2 13 2 13 13 18 13 18 12 19 12 19 11 20 11 20 1 10 1 10 1 9 1 9 8 20 8 20 179.6818 -2.0157 26.565 -157.2803 -156.4414 19.7133 2.1188 177.5574 -174.8372 0.6015 -14.3193 167.1402 162.9275 -15.613 0.6214 177.1995 -175.499 1.0792 -13.571 167.4173 162.9107 -16.1011 134.7933 -47.6914 -40.9411 136.5742 -25.1287 155.9411 158.1631 -20.7671 1.2893 -178.5544 179.7598 -0.0839 0.4882 -179.272 179.4562 -0.3039 45.6127 -132.6182 -132.0082 49.7608 176.3583 -5.641 -4.7523 173.2484 6.0258 -174.2038 -174.124 5.6464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4217 LenP2D= 15094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.04D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.01185 0.01472 0.01570 0.01760 0.01808 0.01815 0.01964 0.01991 0.02051 0.02072 0.02083 0.02196 0.02245 0.02343 0.02394 0.02873 0.04524 0.14714 0.15997 0.16000 0.16002 0.16004 0.16018 0.16053 0.16113 0.21999 0.22164 0.22315 0.23163 0.24276 0.24446 0.24599 0.24807 0.25045 0.28769 0.33355 0.33561 0.33893 0.34121 0.34291 0.34733 0.34796 0.34839 0.34972 0.35074 0.36210 0.36887 0.39313 0.48618 0.50614 0.51786 0.52559 0.52772 0.54136 0.54411 0.93793 RFO step: Lambda=-1.58064866D-07. 1 2 0.00087359 0.00000048 0.00000867 0.00000867 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.62026 1.87669 2.42579 2.77579 2.66586 2.75331 2.67223 2.73727 2.75441 2.07901 2.67082 2.07653 2.61763 2.07111 2.62017 2.07227 2.82080 2.65356 2.08390 2.72187 2.06956 2.06886 1.94704 2.22250 2.04145 2.01923 2.17989 2.06750 2.03580 2.37138 2.00642 1.90538 2.28907 2.00284 1.99128 2.13896 2.05107 2.09315 2.13487 2.05540 2.09291 2.09444 2.08782 2.10093 2.28324 1.99098 2.00896 2.09666 2.09730 2.08923 2.08692 2.10376 2.09250 1.93950 2.08274 2.26095 3.14048 -0.00277 0.00057 -3.14091 3.14155 0.00006 -0.00460 3.13929 3.13761 -0.00169 0.00011 -3.14114 3.14116 -0.00009 0.00180 -3.14035 -3.13990 0.00114 -0.00018 -3.14124 3.14151 0.00045 -3.13767 0.00313 0.00172 -3.14067 0.00101 -3.14130 -3.14004 0.00085 -0.00016 3.14144 3.14107 -0.00051 0.00013 -3.14139 3.14118 -0.00035 -0.00024 -3.13996 -3.14104 0.00242 3.13909 -0.00450 -0.00179 3.13781 0.00005 3.14157 -3.14156 -0.00004 -0.00008 -0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00002 0.00000 -0.00009 -0.00002 0.00007 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00006 -0.00004 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00008 0.00002 0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00007 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00008 0.00004 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00006 0.00000 0.00007 0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00007 0.00004 0.00023 0.00020 0.00017 0.00008 0.00020 0.00011 0.00036 0.00003 0.00033 0.00000 -0.00010 0.00000 -0.00008 0.00003 0.00001 -0.00011 0.00010 -0.00002 -0.00007 -0.00001 -0.00015 -0.00009 -0.00064 -0.00080 -0.00033 -0.00049 -0.00036 -0.00024 -0.00024 -0.00012 0.00006 0.00007 -0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00005 0.00033 0.00037 0.00049 0.00053 0.00013 0.00009 0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00011 -0.00001 -0.00004 0.00003 -0.00008 0.00005 0.00006 -0.00002 -0.00022 -0.00005 0.00020 0.00000 -0.00004 -0.00003 0.00000 -0.00002 -0.00016 -0.00006 0.00001 0.00007 -0.00002 -0.00002 -0.00019 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00018 0.00011 -0.00029 -0.00012 -0.00003 0.00015 0.00000 0.00009 -0.00010 0.00000 0.00008 -0.00008 0.00025 -0.00005 -0.00020 -0.00007 0.00014 -0.00007 -0.00002 -0.00010 0.00011 0.00001 -0.00011 0.00010 -0.00035 0.00012 0.00023 0.00081 0.00137 0.00044 0.00030 0.00014 0.00000 0.00082 0.00009 0.00112 0.00038 0.00012 -0.00020 -0.00015 -0.00046 -0.00054 -0.00051 -0.00040 -0.00037 -0.00001 -0.00016 -0.00014 -0.00029 -0.00118 -0.00087 -0.00048 -0.00017 -0.00092 -0.00048 -0.00095 -0.00051 -0.00022 -0.00017 0.00010 0.00016 -0.00010 0.00004 0.00006 0.00020 0.00020 -0.00043 -0.00011 -0.00073 0.00116 0.00182 0.00072 0.00139 0.00021 0.00008 0.00016 0.00002 -0.00007 -0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00009 -0.00005 -0.00024 -0.00006 0.00013 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 -0.00024 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00018 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00015 0.00007 -0.00022 -0.00015 -0.00004 0.00019 0.00000 0.00015 -0.00014 0.00000 0.00012 -0.00012 0.00021 -0.00003 -0.00018 -0.00005 0.00017 -0.00012 -0.00002 -0.00013 0.00015 0.00002 -0.00015 0.00013 -0.00030 0.00006 0.00024 0.00105 0.00156 0.00061 0.00037 0.00034 0.00011 0.00117 0.00012 0.00144 0.00039 0.00001 -0.00020 -0.00022 -0.00043 -0.00053 -0.00062 -0.00030 -0.00039 -0.00008 -0.00017 -0.00029 -0.00038 -0.00182 -0.00167 -0.00081 -0.00066 -0.00128 -0.00072 -0.00119 -0.00063 -0.00017 -0.00010 0.00005 0.00012 -0.00008 0.00005 0.00002 0.00015 0.00053 -0.00006 0.00038 -0.00020 0.00129 0.00191 0.00073 0.00135 0.00020 0.00007 0.00013 0.00000 2.62019 1.87668 2.42573 2.77580 2.66582 2.75334 2.67232 2.73722 2.75417 2.07896 2.67095 2.07653 2.61763 2.07107 2.62020 2.07224 2.82056 2.65354 2.08391 2.72188 2.06953 2.06884 1.94686 2.22250 2.04146 2.01922 2.17988 2.06750 2.03580 2.37153 2.00649 1.90517 2.28892 2.00280 1.99146 2.13896 2.05122 2.09301 2.13487 2.05553 2.09279 2.09465 2.08779 2.10075 2.28319 1.99115 2.00884 2.09664 2.09717 2.08937 2.08694 2.10361 2.09264 1.93920 2.08280 2.26118 3.14153 -0.00120 0.00118 -3.14054 -3.14130 0.00017 -0.00342 3.13942 3.13904 -0.00130 0.00012 -3.14134 3.14093 -0.00052 0.00127 -3.14097 -3.14020 0.00075 -0.00026 -3.14141 3.14122 0.00007 -3.13949 0.00145 0.00091 -3.14133 -0.00027 3.14117 -3.14122 0.00021 -0.00033 3.14134 3.14112 -0.00039 0.00005 -3.14134 3.14120 -0.00020 0.00029 -3.14002 -3.14066 0.00222 3.14038 -0.00259 -0.00106 3.13916 0.00024 -3.14155 -3.14143 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000025 0.004187 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.991636e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 21 9 4 5 7 6 8 9 14 10 15 11 16 12 17 13 13 18 12 19 20 1.3866 0.9931 1.2837 1.4689 1.4107 1.457 1.4141 1.4485 1.4576 1.1002 1.4133 1.0989 1.3852 1.096 1.3865 1.0966 1.4927 1.4042 1.1028 1.4404 1.0952 1.0948 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 13 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 2 2 5 6 6 13 7 7 12 8 8 11 1 1 9 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 5 7 7 6 8 8 9 14 14 10 15 15 11 16 16 12 17 17 5 13 13 13 18 18 12 19 19 11 20 20 9 10 10 111.557 127.3397 116.9667 115.6936 124.8984 118.4591 116.6425 135.8699 114.9595 109.1705 131.1543 114.754 114.0917 122.5534 117.5178 119.9288 122.319 117.766 119.915 120.0024 119.6231 120.3744 130.8199 114.075 115.1051 120.1299 120.1663 119.7038 119.5719 120.5365 119.8916 111.1252 119.3321 129.5427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 21 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 14 14 4 4 15 15 3 3 16 16 4 4 17 17 2 2 5 5 6 6 18 18 7 7 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 9 10 6 8 6 8 9 14 9 14 11 16 11 16 10 15 10 15 12 17 12 17 2 13 2 13 13 18 13 18 12 19 12 19 11 20 11 20 1 10 1 10 1 9 1 9 8 20 8 179.9361 -0.1585 0.0328 -179.961 -180.0024 0.0037 -0.2633 179.8683 179.7716 -0.0969 0.0061 -179.974 179.975 -0.0051 0.103 -179.9286 -179.903 0.0653 -0.0105 -179.9799 179.9951 0.0258 -179.7754 0.1792 0.0983 -179.9471 0.0577 180.017 -179.9108 0.0485 -0.0094 179.9913 179.9702 -0.0291 0.0075 -179.9885 179.9762 -0.0198 -0.0136 -179.9067 -179.9684 0.1385 179.8566 -0.2578 -0.1023 179.7833 0.0026 -180.0014 -179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:12,11,8,7,6,10,5,4,3,13,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6;s7;s8s11;s1s9s10;s5;s6;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755575 0.000000 4.324550 3.541259 0.000000 4.452011 4.163338 1.468141 0.000000 3.509698 2.367421 1.356116 2.515239 0.000000 3.734992 4.134462 2.521402 1.363986 3.101478 0.000000 5.665619 4.717084 1.473859 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85943 0.95163 0.89033 1.07609 1.15655 1.23266 0.28588 0.35501 0.43764 1.13246 0.85920 0.97645 0.84562 1.19449 1.20220 1.00437 0.31504 0.34443 0.27164 1.17437 0.81381 0.76050 0.41474 0.93244 0.90510 0.76938 -0.07966 -0.30167 0.15459 1.17433 0.81383 0.75523 0.43637 0.92097 0.90762 0.79194 -0.04774 -0.28712 0.16483 1.17434 0.81390 0.75327 0.57326 0.90701 0.93379 0.79265 0.08920 0.22669 0.24655 1.17437 0.81396 0.75344 0.56188 0.91252 0.94366 0.76126 0.07974 0.13390 0.21985 1.17437 0.81400 0.75517 0.52789 0.92146 0.90852 0.79160 0.06882 0.19370 0.22802 1.17438 0.81399 0.75644 0.52212 0.91294 0.92182 0.78376 0.06829 0.19576 0.22946 1.17446 0.81383 0.78605 0.33661 0.89267 0.84877 0.79485 0.12537 0.12756 0.11968 1.17426 0.81412 0.74291 0.50547 0.91569 0.91581 0.83515 0.15189 0.05047 0.26958 1.17439 0.81411 0.75525 0.52984 0.95252 0.88810 0.77826 0.07728 0.06101 0.20770 1.17437 0.81413 0.75265 0.52737 0.95165 0.88793 0.78713 0.12797 0.02528 0.20704 1.17450 0.81383 0.78508 0.32732 0.76934 0.94874 0.80354 0.02360 -0.00363 0.15736 0.51005 0.22674 0.51494 0.25905 0.51766 0.23831 0.51821 0.24590 0.51366 0.27091 0.51805 0.24772 0.51857 0.24562 0.47912 0.16165 2.2573 3.5804 2.6056 4.9703 -71.1639 -65.4543 -79.5376 -12.7503 -8.9963 -3.8983 0.8880 6.5976 -7.4857 -12.7503 -8.9963 -3.8983 26.9771 3.9464 15.2316 -4.0113 38.6194 32.0613 -5.1096 2.6143 14.7275 -8.3945 -2016.1295 -643.9878 -199.6813 -141.1642 -117.8464 -11.7471 -26.2427 -33.3441 -6.3789 -439.5083 -417.6002 -158.1534 -10.2187 -35.8862 -12.8339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:12,11,8,7,6,10,5,4,3,13,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6;s7;s8s11;s1s9s10;s5;s6;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.632936 0.000000 4.594210 3.750884 0.000000 4.629007 4.610223 1.468883 0.000000 3.735910 2.375606 1.410714 2.580978 0.000000 3.772934 4.545039 2.556167 1.414083 3.133800 0.000000 5.989701 4.753864 1.456990 2.494279 2.428004 3.831317 0.000000 6.023521 6.020265 2.506709 1.448502 3.850360 2.436144 2.819956 0.000000 2.375433 1.283672 2.658264 3.351334 1.457571 3.279427 3.867574 4.779501 0.000000 2.408733 3.736590 3.187668 2.574420 3.128590 1.413338 4.628013 3.811381 2.620850 0.000000 7.067917 6.087997 2.492693 2.871932 3.723727 4.282255 1.385192 2.443011 5.112973 5.369435 0.000000 7.087023 6.639739 2.892235 2.483578 4.296831 3.729199 2.448749 1.386537 5.497019 5.035596 1.440353 0.000000 1.386584 2.402132 3.239354 3.261834 2.559877 2.562015 4.663043 4.678063 1.492702 1.404201 5.694895 5.705722 0.000000 4.468563 2.461794 2.123751 3.512623 1.100167 4.217065 2.526430 4.624400 2.094765 4.203091 3.911609 4.795513 3.469632 0.000000 4.508968 5.598035 3.495778 2.123299 4.218105 1.098855 4.614342 2.541135 4.348998 2.114927 4.792574 3.927526 3.463342 5.290438 0.000000 6.326102 4.647084 2.190788 3.481057 2.592316 4.730016 1.095984 3.915939 4.023838 5.328679 2.152863 3.445232 5.097864 2.201689 5.599377 0.000000 6.379247 6.768441 3.491046 2.186472 4.751401 2.610038 3.916549 1.096598 5.493436 4.014325 3.441847 2.154431 5.118841 5.612349 2.228867 5.012533 0.000000 2.559972 4.519063 4.264057 3.478004 4.215680 2.117821 5.687841 4.530591 3.547829 1.102753 6.337576 5.846096 2.121752 5.276107 2.311741 6.422326 4.493472 0.000000 8.076414 6.892816 3.482246 3.967071 4.582706 5.376818 2.154708 3.430439 6.018779 6.454161 1.095162 2.199379 6.717443 4.564170 5.859448 2.482338 4.341494 7.431000 0.000000 8.104138 7.734215 3.986988 3.475536 5.390642 4.595627 3.435062 2.159533 6.584925 5.961579 2.201117 1.094795 6.732041 5.859356 4.591227 4.342987 2.489688 6.684828 2.528628 0.000000 0.993100 3.624741 5.187153 4.956064 4.516917 3.868408 6.627572 6.260574 3.256616 2.457797 7.595651 7.439363 1.980092 5.343578 4.387980 7.075633 6.450324 2.160341 8.643641 8.399968 0.000000 1.8107730 0.5427412 0.4175807 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4191 LenP2D= 14947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.70D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -573.386312597392 -573.444334750192 -0.058022152800 -573.459979533229 -0.015644783037 -572.762098053061 0.697881480169 -573.564622431046 -0.802524377985 -573.565989050948 -0.001366619902 -573.607564365652 -0.041575314704 -573.608499120434 -0.000934754781 -573.608687684179 -0.000188563746 -573.608734774663 -0.000047090483 -573.608737076645 -0.000002301982 -573.608685842684 0.000051233961 -573.608685705128 0.000000137556 -573.608686102681 -0.000000397553 -573.608686144122 -0.000000041441 -573.608686175878 -0.000000031757 -573.608686178163 -0.000000002284 -573.608686178206 -0.000000000043 -573.608686178221 -0.000000000015 -573.608686178225 -0.000000000003 -573.608686178 20 5.715495203428e+02 -2.764718250727e+03 9.061340805706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.88108485e-01 1.40863194e+00 1.02511293e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.026682742 0.004916659 0.007542114 -0.053347086 -0.047940805 -0.050636978 0.035123635 0.010946213 0.010494093 0.034782728 -0.017139373 -0.008557305 -0.030245917 -0.020028872 0.003488248 -0.030382584 0.026751838 0.000433159 -0.029087238 -0.006088530 -0.000286343 -0.027610274 0.013615187 -0.002263248 0.046535209 0.053595608 0.042150467 0.026631454 0.022624333 -0.000911837 0.025729761 0.014754316 -0.003017416 0.020779831 -0.021198358 0.004170011 -0.001932597 -0.032265334 -0.001619654 0.003646519 -0.001253408 -0.001424111 0.003379789 -0.001983916 0.002607435 0.000056318 -0.004879950 -0.000561526 0.001257339 0.004776176 0.000695411 -0.004542752 0.003499250 -0.001580950 0.001857383 -0.003831367 0.001696829 0.003660675 0.003570535 -0.001348535 0.000390546 -0.002440203 -0.001069863 0.053595608 0.020853226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.636554463083 -573.636581581363 -0.000027118280 -573.636578819987 0.000002761376 -573.636581923512 -0.000003103525 -573.636582135329 -0.000000211817 -573.636582139576 -0.000000004247 -573.636582144624 -0.000000005048 -573.636582145722 -0.000000001098 -573.636582145737 -0.000000000015 -573.636582145753 -0.000000000016 -573.636582146 10 5.708352047048e+02 -2.737554387397e+03 8.929335270975e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822825 -18.716999 -10.000653 -9.973661 -9.945777 -9.943845 -9.941678 -9.941148 -9.926143 -9.925309 -9.924957 -9.922842 -9.921800 -1.006242 -0.910722 -0.806249 -0.757286 -0.726974 -0.705608 -0.669719 -0.623420 -0.601188 -0.561768 -0.546833 -0.509599 -0.488906 -0.452321 -0.443307 -0.428814 -0.407940 -0.394293 -0.389505 -0.371351 -0.356143 -0.351903 -0.346826 -0.325820 -0.316422 -0.314797 -0.314652 -0.294552 -0.263762 -0.239675 -0.183212 -0.181398 -0.123415 -0.083841 -0.046621 0.006194 0.014811 0.061451 0.067576 0.092450 0.099416 0.103602 0.120472 0.123282 0.135460 0.153992 0.175340 0.179893 0.198653 0.208697 0.216343 0.222417 0.229984 0.238382 0.239395 0.263153 0.272344 0.286882 0.291022 0.313845 0.323220 0.324374 0.334979 0.340260 0.341407 0.348589 0.356652 0.371320 0.373536 0.378553 0.390630 0.391569 0.402237 0.406154 0.425950 0.444140 0.456738 0.464201 0.485328 0.491430 0.512979 0.523424 0.533563 0.542726 0.554146 0.561683 0.582758 0.617712 0.648350 0.652601 0.681068 0.711338 0.725652 0.736097 0.759015 0.815155 0.823134 0.838581 0.866467 0.887136 0.922663 0.932968 0.954197 0.962042 0.980726 1.008675 1.015272 1.039160 1.052407 1.075158 1.114306 1.157455 1.207851 1.224335 1.286585 1.348835 1.394914 1.462684 1.697281 1.731807 22.221547 22.448891 22.532911 22.538340 22.551781 22.597036 22.653704 22.667178 22.716732 22.745159 22.754773 41.489926 41.590772 29.116016 29.117658 15.956191 15.955465 15.954572 15.954038 15.954303 15.953969 15.953956 15.955398 15.955610 15.954294 15.953232 2.570215 2.590971 1.502382 1.600190 1.607895 1.720994 1.735560 1.671696 1.634056 1.400388 1.603516 1.579693 1.289170 1.386416 1.403066 1.358265 1.339264 1.319269 1.298799 1.402172 1.114244 1.730626 1.737826 1.894483 1.768058 1.823253 1.516714 1.279506 1.330607 1.376437 1.699426 2.397744 1.539011 1.714648 1.450269 1.617935 1.504027 1.493236 2.041044 1.201839 1.711835 1.357886 1.161179 1.346680 1.306261 1.587720 1.595807 1.460730 1.716258 2.007930 1.334487 1.383473 1.210070 1.244215 1.546130 1.226602 1.291845 1.858408 1.437308 1.902964 1.564000 1.457270 1.891236 1.353892 2.235072 1.872250 1.850749 1.560062 2.481802 1.491729 1.495584 1.831938 1.458582 2.337096 2.181121 1.912426 2.072335 1.499360 1.481024 2.450380 2.520774 1.502559 2.208827 2.667037 2.394944 1.850639 2.587272 2.307329 3.116370 2.625023 2.401649 2.538919 2.687424 2.476291 2.336202 2.684251 2.337582 2.279666 2.648404 2.841361 2.897597 2.898534 2.635108 2.868936 2.865942 2.867456 2.859197 2.941147 2.926347 2.928803 2.728235 2.650476 2.671723 2.986765 2.735555 2.744843 2.822395 2.856825 5.024019 5.232723 57.417411 57.407880 57.407842 57.403019 57.401531 57.398159 57.398809 57.399266 57.393921 57.393496 57.378744 105.846386 105.842702 5.708352047048D+02 PT1145.900S 2017-12-19T12:17:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C H H H H H H H H -0.377503 -0.145886 0.456413 0.369750 -0.510670 -0.354571 -0.383559 -0.378972 -0.019837 -0.375355 -0.238459 -0.255506 0.200320 0.263209 0.226007 0.244036 0.235882 0.215433 0.234227 0.235807 0.359231 0.00000 -9.94384 -9.94168 -9.94115 -9.92614 -9.92531 -9.92496 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1.69728 1.73181 22.22155 22.44889 22.53291 22.53834 22.55178 22.59704 22.65370 22.66718 22.71673 22.74516 22.75477 41.48993 41.59077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82282 -18.71700 -10.00065 -9.97366 -9.94578 -9.94384 -9.94168 -9.94115 -9.92614 -9.92531 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13236 0.85933 0.95858 0.89725 1.05540 1.11407 1.27037 0.27947 0.28374 0.50028 1.13255 0.85914 0.97486 0.87520 1.19115 1.16962 0.99754 0.33567 0.33252 0.37563 1.17440 0.81381 0.75747 0.45010 0.92722 0.90620 0.75577 -0.08487 -0.36739 0.20592 1.17436 0.81384 0.75650 0.44620 0.92168 0.90579 0.77395 -0.07827 -0.42033 0.19981 1.17444 0.81385 0.75592 0.61270 0.91156 0.94621 0.72998 0.12127 0.18062 0.24932 1.17440 0.81395 0.75591 0.55463 0.92035 0.93964 0.74064 0.16613 0.12127 0.23614 1.17440 0.81399 0.75562 0.55413 0.91752 0.93524 0.75264 0.06559 0.17771 0.24578 1.17439 0.81400 0.75458 0.55547 0.91314 0.94123 0.75529 0.06032 0.19158 0.25017 1.17448 0.81388 0.77869 0.33670 0.90221 0.86281 0.75809 0.08209 0.06334 0.19050 1.17431 0.81406 0.74335 0.53945 0.92614 0.90617 0.80734 0.14308 0.04183 0.27713 1.17441 0.81412 0.75469 0.54633 0.94337 0.91608 0.74473 0.09134 0.02638 0.23860 1.17440 0.81413 0.75384 0.54409 0.94516 0.91020 0.75102 0.12671 -0.00737 0.24229 1.17458 0.81379 0.78601 0.38589 0.76136 0.96622 0.75368 -0.00491 -0.05140 0.19231 0.51020 0.24761 0.51628 0.26641 0.51526 0.24074 0.51643 0.24312 0.51303 0.29600 0.51521 0.24795 0.51523 0.24818 0.48267 0.15934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C H H H H H H H H -0.350854 -0.243869 0.461371 0.506465 -0.495865 -0.423069 -0.392620 -0.410163 0.037200 -0.372867 -0.250061 -0.254480 0.222478 0.242191 0.217305 0.244005 0.240451 0.190968 0.236841 0.236588 0.357984 0.00000 1.53005082e+00 2.06307618e+00 -1.65618917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8890 5.2438 -0.4210 6.5421 -74.1406 -66.3692 -79.4825 -19.1377 1.1837 0.1398 -0.8098 6.9615 -6.1517 -19.1377 1.1837 0.1398 55.7348 23.2507 -12.5263 9.9719 63.8273 -10.2301 -9.4598 -2.8153 -5.9109 -4.3583 -2253.6330 -747.9304 -91.2539 -237.9174 44.9268 -80.9191 18.7508 35.1663 22.8120 -486.0067 -445.8123 -164.9124 13.8605 15.4523 3.4635 0 -573.6365821 8.077E-9 3.408E-5 -0.6021019,5.1757388,-4.5736369,-14.2283852,0.8800306,0.1039469 C01 [X(C11H8O2)] 1.5300508 2.0630762 -0.1656189 @ 0.000057609 -0.000059407 0.000015610 0.000000197 0.000034609 -0.000035380 -0.000055115 -0.000034436 -0.000017888 0.000008395 -0.000015504 0.000008949 0.000007793 0.000113706 0.000035025 0.000048052 0.000040543 -0.000030945 0.000021309 -0.000013777 -0.000031836 -0.000011461 0.000016715 0.000001446 0.000013766 -0.000089158 0.000072743 -0.000085371 -0.000019571 0.000043997 -0.000005163 -0.000020410 0.000007722 0.000002744 0.000014477 -0.000013045 0.000019011 0.000021816 -0.000083776 -0.000028219 0.000014941 0.000021448 0.000007878 -0.000006745 -0.000003604 0.000022276 0.000012478 0.000009835 0.000010225 -0.000010134 -0.000014045 -0.000019042 -0.000007131 0.000035227 -0.000013092 -0.000002506 -0.000002332 -0.000013994 0.000019374 -0.000001115 0.000012200 -0.000009881 -0.000018037 164.11649999999997 AuxInfo=1/0/N:12,11,8,7,6,10,5,4,3,13,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6;s7;s8s11;s1s9s10;s5;s6;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000233557 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,11,8,7,6,10,5,4,3,13,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6;s7;s8s11;s1s9s10;s5;s6;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7219.inp" -scrdir="/scratch/" chk=000233557-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 000233557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000108 0.000037 0.011575 0.002789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.334890e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.1490472466 146 344 146 45 45 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 21 21 21 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 0 164.11649999999997 AuxInfo=1/0/N:12,11,8,7,6,10,5,4,3,13,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6;s7;s8s11;s1s9s10;s5;s6;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.632936 0.000000 4.594209 3.750884 0.000000 4.629007 4.610223 1.468883 0.000000 3.735910 2.375606 1.410715 2.580978 0.000000 3.772934 4.545040 2.556167 1.414084 3.133801 0.000000 5.989702 4.753865 1.456991 2.494279 2.428005 3.831318 0.000000 6.023521 6.020265 2.506709 1.448502 3.850360 2.436145 2.819956 0.000000 2.375433 1.283672 2.658264 3.351333 1.457570 3.279427 3.867575 4.779501 0.000000 2.408733 3.736591 3.187668 2.574421 3.128590 1.413339 4.628014 3.811381 2.620851 0.000000 7.067917 6.087997 2.492694 2.871932 3.723728 4.282255 1.385192 2.443011 5.112973 5.369436 0.000000 7.087022 6.639739 2.892235 2.483577 4.296831 3.729198 2.448749 1.386536 5.497018 5.035596 1.440353 0.000000 1.386583 2.402133 3.239353 3.261834 2.559877 2.562016 4.663043 4.678064 1.492702 1.404201 5.694896 5.705721 0.000000 4.468563 2.461794 2.123752 3.512623 1.100167 4.217066 2.526431 4.624400 2.094764 4.203091 3.911609 4.795512 3.469632 0.000000 4.508968 5.598035 3.495779 2.123300 4.218105 1.098855 4.614342 2.541135 4.348998 2.114927 4.792575 3.927526 3.463342 5.290439 0.000000 6.326102 4.647083 2.190788 3.481056 2.592316 4.730016 1.095983 3.915939 4.023837 5.328679 2.152863 3.445231 5.097864 2.201689 5.599377 0.000000 6.379246 6.768441 3.491046 2.186471 4.751401 2.610038 3.916549 1.096598 5.493436 4.014324 3.441847 2.154431 5.118840 5.612349 2.228867 5.012533 0.000000 2.559973 4.519064 4.264058 3.478005 4.215681 2.117822 5.687842 4.530591 3.547829 1.102754 6.337577 5.846096 2.121752 5.276108 2.311741 6.422327 4.493471 0.000000 8.076414 6.892816 3.482246 3.967070 4.582706 5.376818 2.154708 3.430438 6.018779 6.454162 1.095162 2.199379 6.717444 4.564170 5.859449 2.482338 4.341494 7.431000 0.000000 8.104138 7.734216 3.986988 3.475536 5.390643 4.595627 3.435062 2.159533 6.584925 5.961579 2.201117 1.094796 6.732041 5.859357 4.591228 4.342987 2.489688 6.684828 2.528627 0.000000 0.993101 3.624742 5.187152 4.956064 4.516917 3.868408 6.627573 6.260574 3.256617 2.457796 7.595651 7.439362 1.980092 5.343577 4.387980 7.075633 6.450323 2.160341 8.643641 8.399968 0.000000 C11H8O2 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 0 164.11649999999997 AuxInfo=1/0/N:12,11,8,7,6,10,5,4,3,13,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6;s7;s8s11;s1s9s10;s5;s6;s7;s8;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8107727 0.5427411 0.4175807 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4191 LenP2D= 14947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.70D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -573.405070508667 -573.375014934960 0.030055573706 -573.280001794047 0.095013140914 -571.779564785032 1.500437009015 -571.779586989837 -0.000022204805 -571.579447859652 0.200139130185 -571.785190932996 -0.205743073343 -563.202425471179 8.582765461817 -572.682781323265 -9.480355852086 -573.456406800138 -0.773625476873 -573.509580354599 -0.053173554460 -573.568590201221 -0.059009846622 -573.624518538841 -0.055928337620 -573.635200589363 -0.010682050523 -573.636370194964 -0.001169605601 -573.636549766101 -0.000179571137 -573.636569246638 -0.000019480537 -573.636571817337 -0.000002570699 -573.636573063835 -0.000001246498 -573.636573218182 -0.000000154347 -573.636573242260 -0.000000024078 -573.636573243409 -0.000000001150 -573.636573243676 -0.000000000266 -573.636573243670 0.000000000006 -573.636573243667 0.000000000003 -573.636573244 25 5.708352596862e+02 -2.737554431232e+03 8.929335510557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.89D-15 1.52D-09 XBig12= 1.44D+03 2.58D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.89D-15 1.52D-09 XBig12= 4.58D+02 4.62D+00. 63 vectors produced by pass 2 Test12= 6.89D-15 1.52D-09 XBig12= 2.46D+00 1.71D-01. 63 vectors produced by pass 3 Test12= 6.89D-15 1.52D-09 XBig12= 1.16D-03 4.05D-03. 53 vectors produced by pass 4 Test12= 6.89D-15 1.52D-09 XBig12= 2.04D-07 4.55D-05. 11 vectors produced by pass 5 Test12= 6.89D-15 1.52D-09 XBig12= 2.21D-11 7.20D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.52D-09 XBig12= 2.60D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.263 1.124 146.515 0.005 -0.006 48.577 676.005 -28.851 417.373 -0.112 -0.036 71.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.800S 2017-12-19T12:20:51.000+01:00 -18.82282 -18.71700 -10.00065 -9.97366 -9.94577 -9.94384 -9.94168 -9.94115 -9.92614 -9.92531 -9.92495 -9.92284 -9.92180 -1.00624 -0.91072 -0.80625 -0.75729 -0.72697 -0.70561 -0.66972 -0.62342 -0.60119 -0.56177 -0.54683 -0.50960 -0.48890 -0.45232 -0.44331 -0.42881 -0.40794 -0.39429 -0.38950 -0.37135 -0.35614 -0.35190 -0.34683 -0.32582 -0.31642 -0.31480 -0.31465 -0.29455 -0.26376 -0.23967 -0.18321 -0.18140 -0.12342 -0.08384 -0.04662 0.00619 0.01481 0.06146 0.06757 0.09246 0.09941 0.10360 0.12047 0.12328 0.13547 0.15399 0.17533 0.17989 0.19865 0.20870 0.21634 0.22242 0.22998 0.23842 0.23938 0.26315 0.27236 0.28689 0.29100 0.31385 0.32322 0.32437 0.33498 0.34025 0.34141 0.34859 0.35665 0.37137 0.37354 0.37855 0.39064 0.39156 0.40225 0.40615 0.42595 0.44414 0.45674 0.46420 0.48532 0.49143 0.51298 0.52342 0.53357 0.54272 0.55415 0.56170 0.58276 0.61772 0.64835 0.65259 0.68105 0.71134 0.72564 0.73610 0.75904 0.81515 0.82314 0.83859 0.86647 0.88714 0.92267 0.93299 0.95420 0.96205 0.98073 1.00868 1.01525 1.03916 1.05242 1.07515 1.11431 1.15745 1.20784 1.22436 1.28658 1.34883 1.39489 1.46268 1.69727 1.73181 22.22155 22.44889 22.53291 22.53834 22.55178 22.59704 22.65371 22.66718 22.71673 22.74516 22.75478 41.48993 41.59077 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 O O C C C C C C C C C C C H H H H H H H H -0.350856 -0.243867 0.461297 0.506534 -0.495933 -0.423048 -0.392619 -0.410169 0.037216 -0.372873 -0.250075 -0.254469 0.222496 0.242200 0.217309 0.244017 0.240452 0.190976 0.236845 0.236583 0.357985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C 0.007129 -0.243867 0.461297 0.506534 -0.253733 -0.205739 -0.148603 -0.169717 0.037216 -0.181897 -0.013230 -0.017886 0.222496 0.00000 -1.53395791e+00 2.06683627e+00 -6.40131148e-04 2.38262645e+02 1.12416199e+00 1.46514964e+02 5.09390405e-03 -5.66882611e-03 4.85773267e+01 -8.9807 -0.0010 -0.0007 0.0004 9.3067 10.9748 50.1996 91.2497 176.1989 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.1838 91.2473 176.1974 254.9129 277.6666 325.1680 337.1249 377.2657 378.5055 399.1697 476.1962 499.3322 529.9963 563.0694 569.2363 648.1492 666.8324 735.4719 737.9726 754.6357 769.1665 802.5555 827.4442 869.9155 897.7060 929.6945 951.1895 978.5302 993.8455 1023.6061 1068.5516 1125.9128 1170.1533 1191.0512 1200.3070 1237.3921 1257.4019 1280.5161 1334.1981 1384.9143 1415.4638 1447.1366 1455.2128 1487.0098 1511.9021 1537.1149 1573.9910 1591.8131 1624.0361 3059.2778 3103.9502 3108.6556 3123.2831 3131.6611 3149.3744 3167.7082 3533.3181 6.1670 5.3014 4.1911 4.3688 5.3236 7.6359 8.5364 3.1155 8.6959 3.1529 2.6102 1.2678 6.4318 3.1084 5.7119 6.5530 6.3230 7.2806 2.2381 1.5755 2.6702 4.1896 1.4558 1.5683 5.6842 1.5474 1.4357 1.4204 1.3692 2.5665 2.4015 2.1050 1.4469 1.6655 1.6609 1.5284 2.2294 1.9876 1.4464 1.6088 2.0790 3.0909 2.1415 4.1917 6.9970 5.2134 4.8900 7.3885 5.6133 1.0858 1.0876 1.0903 1.0870 1.0875 1.0950 1.1006 1.0654 0.0092 0.0260 0.0767 0.1673 0.2418 0.4757 0.5716 0.2613 0.7340 0.2960 0.3487 0.1862 1.0645 0.5807 1.0905 1.6220 1.6566 2.3203 0.7181 0.5286 0.9307 1.5899 0.5873 0.6993 2.6989 0.7880 0.7653 0.8013 0.7968 1.5844 1.6155 1.5722 1.1673 1.3921 1.4099 1.3788 2.0768 1.9203 1.5170 1.8181 2.4542 3.8137 2.6719 5.4609 9.4235 7.2575 7.1379 11.0304 8.7230 5.9874 6.1735 6.2081 6.2476 6.2839 6.3992 6.5068 7.8369 6.4932 0.1342 0.1853 1.4823 0.8794 11.6523 0.6224 15.2713 0.1401 3.6002 0.9998 125.6060 1.4273 0.8009 17.2574 1.0994 6.7856 15.3673 35.1248 6.5639 13.4500 0.9994 58.0294 20.9119 13.7573 20.8120 0.9078 8.8357 0.4396 0.6397 290.4822 5.4391 1.9083 91.2709 58.9566 18.5882 31.0338 76.1093 6.6925 17.2844 11.5077 14.4330 12.7567 122.8453 52.7156 106.9824 52.6549 56.9935 2.6279 28.5226 6.8412 9.1743 6.3718 0.3166 25.3128 28.8341 77.2701 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.29 0.00 0.00 0.37 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 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