Gaussian 09 GINC-KIMIK2030 CBGUSER 000277166 EM64L-G09RevD.01 20-Mar-2018 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 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,8,9,10,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:23ONN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s2;s1s5;s4;s4;s3s6;s8;s9;s11s12;s6;s7;s7;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-347.inp" -scrdir="/scratch/" chk=000277166.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 000277166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 7 23 4 5 6 5 10 8 9 7 10 14 15 16 11 17 12 18 19 13 20 13 21 22 1.4353 0.9848 1.4385 1.4161 1.4074 1.3547 1.3942 1.4042 1.4062 1.4933 1.3957 1.0727 1.1094 1.1103 1.3963 1.0982 1.3962 1.0891 1.0765 1.3988 1.0906 1.3992 1.0901 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 4 4 5 5 2 2 8 2 2 3 2 2 10 1 1 1 5 5 15 4 4 11 4 4 12 3 3 6 8 8 13 9 9 13 11 11 12 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 5 6 6 10 8 9 9 3 7 7 10 14 14 5 15 16 15 16 16 11 17 17 12 18 18 6 19 19 13 20 20 13 21 21 12 22 22 109.8913 128.281 125.0411 106.6764 106.7542 119.8692 119.1696 120.9602 110.1128 125.3452 124.5419 106.3343 123.185 130.4726 110.6018 103.231 109.3021 112.8866 110.7239 109.8206 119.0697 120.533 120.3972 119.0598 120.6468 120.2914 110.1222 121.2226 128.6552 120.4627 119.4965 120.0406 120.4191 119.6277 119.9529 120.0275 119.9989 119.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 5 5 6 6 4 4 6 6 4 4 5 5 10 10 5 5 2 2 9 9 2 2 8 8 2 2 2 3 3 3 2 2 14 14 4 4 17 17 4 4 18 18 8 8 20 20 9 9 21 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 5 5 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 15 16 8 9 8 9 3 7 3 7 10 14 10 14 2 7 6 19 11 17 11 17 12 18 12 18 1 15 16 1 15 16 3 19 3 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -60.6209 178.3688 61.5343 42.4632 -137.8861 -137.0357 42.615 -179.4712 0.6385 0.1005 -179.7898 179.4242 0.3653 -0.1652 -179.2241 0.007 179.8983 -0.115 179.928 179.8019 -0.3282 0.1575 -179.9725 -179.5273 0.9901 0.1195 -179.3631 -79.2696 35.8238 159.4125 100.8555 -144.0511 -20.4624 0.1759 -179.8712 179.1405 -0.9066 -0.3226 179.8519 179.8073 -0.0182 -0.2346 179.9579 179.2499 -0.5576 0.2109 -179.8069 -179.9646 0.0176 0.0726 -179.9097 179.8794 -0.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4593 LenP2D= 16167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.87D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00907 0.01179 0.01228 0.01383 0.01584 0.01799 0.01817 0.02015 0.02034 0.02067 0.02085 0.02102 0.02106 0.02113 0.02122 0.02130 0.03002 0.04905 0.06460 0.06894 0.11604 0.14294 0.15158 0.15981 0.15997 0.15999 0.16000 0.16001 0.16093 0.16759 0.21973 0.22006 0.22232 0.22883 0.23516 0.23793 0.24996 0.25171 0.30862 0.32451 0.32807 0.33150 0.33815 0.34449 0.34746 0.34803 0.34887 0.34947 0.36407 0.36837 0.39795 0.41335 0.41684 0.41811 0.44044 0.44881 0.45170 0.45679 0.45922 0.46679 0.47961 0.50660 0.52226 RFO step: Lambda=-1.61633811D-06. 1 2 3 0.00136445 0.00000280 0.00000000 0.00000221 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.80994 1.87381 2.72045 2.66680 2.65635 2.55760 2.64762 2.67736 2.67827 2.82801 2.63477 2.05255 2.08102 2.08783 2.66825 2.07226 2.66546 2.06967 2.05445 2.67110 2.06988 2.67271 2.06985 2.06947 1.88324 2.23912 2.18149 1.86241 1.85080 2.10179 2.08077 2.10049 1.93178 2.19475 2.15664 1.85369 2.12619 2.30209 1.96916 1.81742 1.92755 1.95887 1.87857 1.91221 2.08159 2.09268 2.10889 2.09024 2.09285 2.09979 1.92607 2.11789 2.23921 2.10767 2.07941 2.09602 2.09965 2.08618 2.09728 2.08660 2.09909 2.09750 -1.05577 3.09882 1.04744 0.71153 -2.44744 -2.45210 0.67212 3.12669 -0.02024 0.00394 3.14020 -3.12984 0.05884 -0.00630 -3.10081 0.00011 -3.13629 -0.00424 3.13173 3.13225 -0.00248 0.00823 -3.12649 -3.11876 0.04908 0.00546 -3.10988 -1.43094 0.61583 2.72123 1.70467 -2.53175 -0.42635 0.00663 -3.12885 3.09446 -0.04101 -0.01614 3.13901 3.11852 -0.00951 -0.01147 -3.14009 3.10377 -0.02485 0.01024 -3.13315 3.13815 -0.00524 0.00370 -3.13609 3.13224 -0.00755 0.00017 -0.00022 0.00015 0.00002 0.00001 0.00006 -0.00007 0.00013 0.00015 0.00012 -0.00002 0.00011 -0.00007 -0.00005 0.00024 -0.00005 0.00027 0.00002 0.00011 0.00025 0.00003 0.00017 0.00005 0.00005 -0.00017 0.00008 -0.00012 0.00004 0.00009 0.00010 -0.00010 0.00000 -0.00011 0.00008 0.00002 0.00000 0.00005 -0.00006 0.00022 -0.00011 -0.00001 -0.00003 -0.00006 -0.00001 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00008 0.00005 -0.00011 -0.00001 -0.00015 -0.00005 0.00003 0.00006 -0.00013 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00006 0.00004 -0.00003 0.00002 0.00000 -0.00007 0.00018 0.00007 0.00006 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00134 -0.00015 0.00026 0.00016 -0.00016 -0.00012 0.00002 0.00012 0.00029 0.00067 0.00009 0.00029 -0.00007 0.00017 0.00033 -0.00007 0.00029 0.00013 0.00028 0.00037 0.00009 0.00036 0.00013 0.00014 -0.00056 0.00033 -0.00042 0.00007 0.00020 0.00019 -0.00023 0.00003 -0.00019 -0.00031 0.00048 0.00004 0.00026 -0.00031 0.00115 0.00000 0.00080 -0.00050 -0.00066 -0.00080 0.00003 -0.00007 0.00004 0.00004 -0.00007 0.00002 -0.00017 0.00020 -0.00003 -0.00005 0.00002 0.00002 -0.00007 0.00003 0.00005 0.00003 0.00000 -0.00002 -0.00008 -0.00012 0.00043 0.00172 0.00162 0.00071 0.00062 0.00037 -0.00081 0.00124 0.00006 -0.00082 -0.00067 -0.00164 -0.00149 -0.00031 0.00085 -0.00076 -0.00044 -0.00050 -0.00018 -0.00040 -0.00008 0.00039 0.00058 0.00030 0.00049 0.00047 0.00091 -0.00082 -0.00087 -0.00043 -0.00215 0.00151 0.00116 0.00136 0.00101 0.00023 0.00069 -0.00009 0.00036 -0.00001 0.00033 -0.00021 0.00013 0.00005 0.00001 -0.00041 -0.00045 -0.00016 -0.00012 -0.00050 -0.00047 0.00190 -0.00015 -0.00003 -0.00021 0.00019 0.00022 -0.00013 0.00005 -0.00007 -0.00051 -0.00012 -0.00008 -0.00007 -0.00031 0.00007 -0.00005 0.00016 -0.00009 -0.00007 0.00004 -0.00003 -0.00009 -0.00003 -0.00003 -0.00012 -0.00035 0.00026 0.00010 -0.00002 -0.00005 0.00012 -0.00005 -0.00009 0.00043 -0.00034 -0.00013 -0.00007 0.00006 -0.00043 -0.00052 -0.00050 0.00022 0.00066 0.00056 0.00007 -0.00021 0.00015 -0.00004 0.00009 -0.00003 0.00011 -0.00017 0.00008 -0.00001 0.00010 -0.00008 0.00010 0.00003 -0.00013 -0.00007 0.00005 0.00002 -0.00035 -0.00003 -0.00016 -0.00262 -0.00154 -0.00247 -0.00138 0.00096 0.00017 0.00082 0.00003 -0.00292 -0.00006 -0.00280 0.00006 0.00150 0.00227 -0.00334 -0.00078 0.00086 -0.00033 -0.00024 -0.00143 -0.00079 -0.00185 0.00030 -0.00076 0.00134 0.00053 0.00179 0.00045 -0.00036 0.00090 0.00384 0.00106 0.00057 -0.00221 0.00012 -0.00050 0.00132 0.00070 -0.00024 -0.00050 0.00083 0.00057 -0.00007 -0.00034 0.00057 0.00030 0.00013 0.00040 0.00039 0.00066 0.00057 -0.00030 0.00023 -0.00005 0.00003 0.00009 -0.00011 0.00017 0.00023 0.00016 -0.00003 0.00021 -0.00014 -0.00014 0.00040 -0.00011 0.00045 0.00004 0.00021 0.00041 0.00007 0.00027 0.00010 0.00010 -0.00068 -0.00002 -0.00016 0.00017 0.00019 0.00015 -0.00011 -0.00002 -0.00027 0.00012 0.00014 -0.00009 0.00019 -0.00026 0.00072 -0.00052 0.00030 -0.00028 0.00000 -0.00024 0.00010 -0.00028 0.00019 0.00000 0.00002 0.00000 -0.00006 0.00003 0.00005 -0.00006 0.00012 -0.00005 0.00003 0.00005 -0.00008 -0.00004 0.00005 -0.00001 -0.00043 -0.00015 0.00028 -0.00091 0.00009 -0.00176 -0.00077 0.00133 -0.00065 0.00206 0.00009 -0.00374 -0.00073 -0.00444 -0.00143 0.00119 0.00311 -0.00410 -0.00122 0.00036 -0.00051 -0.00064 -0.00152 -0.00040 -0.00127 0.00060 -0.00027 0.00181 0.00144 0.00097 -0.00042 -0.00078 -0.00126 0.00535 0.00222 0.00193 -0.00120 0.00036 0.00018 0.00123 0.00106 -0.00025 -0.00017 0.00062 0.00070 -0.00002 -0.00033 0.00016 -0.00015 -0.00003 0.00027 -0.00011 0.00019 2.81051 1.87350 2.72068 2.66675 2.65637 2.55770 2.64751 2.67753 2.67850 2.82817 2.63474 2.05277 2.08088 2.08769 2.66864 2.07215 2.66591 2.06971 2.05466 2.67151 2.06995 2.67298 2.06995 2.06957 1.88256 2.23910 2.18133 1.86258 1.85099 2.10194 2.08066 2.10047 1.93151 2.19487 2.15678 1.85360 2.12637 2.30183 1.96989 1.81690 1.92785 1.95859 1.87857 1.91197 2.08169 2.09240 2.10908 2.09024 2.09287 2.09979 1.92601 2.11792 2.23925 2.10761 2.07953 2.09597 2.09968 2.08623 2.09720 2.08656 2.09914 2.09749 -1.05620 3.09867 1.04772 0.71062 -2.44736 -2.45386 0.67135 3.12802 -0.02088 0.00601 3.14029 -3.13358 0.05811 -0.01074 -3.10223 0.00129 -3.13318 -0.00833 3.13051 3.13261 -0.00299 0.00759 -3.12801 -3.11916 0.04781 0.00606 -3.11015 -1.42913 0.61727 2.72220 1.70425 -2.53253 -0.42760 0.01198 -3.12663 3.09639 -0.04221 -0.01578 3.13919 3.11976 -0.00846 -0.01172 -3.14026 3.10439 -0.02415 0.01023 -3.13348 3.13831 -0.00539 0.00367 -3.13582 3.13212 -0.00736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000080 0.006956 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.589295e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 7 23 4 5 6 5 10 8 9 7 10 14 15 16 11 17 12 18 19 13 20 13 21 22 1.487 0.9916 1.4396 1.4112 1.4057 1.3534 1.4011 1.4168 1.4173 1.4965 1.3943 1.0862 1.1012 1.1048 1.412 1.0966 1.4105 1.0952 1.0872 1.4135 1.0953 1.4143 1.0953 1.0951 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 4 4 5 5 2 2 8 2 2 3 2 2 10 1 1 1 5 5 15 4 4 11 4 4 12 3 3 6 8 8 13 9 9 13 11 11 12 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 5 6 6 10 8 9 9 3 7 7 10 14 14 5 15 16 15 16 16 11 17 17 12 18 18 6 19 19 13 20 20 13 21 21 12 22 22 107.9019 128.2922 124.9902 106.7082 106.043 120.4239 119.2195 120.349 110.6828 125.75 123.5665 106.2087 121.8216 131.9001 112.8248 104.1305 110.4405 112.2351 107.634 109.5616 119.2664 119.902 120.8304 119.762 119.9116 120.3092 110.3558 121.3462 128.297 120.7606 119.1416 120.0932 120.3013 119.5291 120.1654 119.5533 120.2689 120.1777 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 23 23 23 5 5 6 6 4 4 6 6 4 4 5 5 10 10 5 5 2 2 9 9 2 2 8 8 2 2 2 3 3 3 2 2 14 14 4 4 17 17 4 4 18 18 8 8 20 20 9 9 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 5 5 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 15 16 8 9 8 9 3 7 3 7 10 14 10 14 2 7 6 19 11 17 11 17 12 18 12 18 1 15 16 1 15 16 3 19 3 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -60.4912 177.5493 60.014 40.7676 -140.2281 -140.4948 38.5095 179.146 -1.1596 0.2258 179.9202 -179.3265 3.3713 -0.3609 -177.6631 0.0061 -179.6963 -0.2426 179.4352 179.4648 -0.1419 0.4718 -179.1348 -178.6921 2.8119 0.313 -178.1831 -81.9868 35.2846 155.9152 97.6701 -145.0585 -24.4279 0.3796 -179.2698 177.2995 -2.3499 -0.9247 179.852 178.6782 -0.5452 -0.6572 -179.9138 177.8328 -1.4238 0.587 -179.5164 179.8029 -0.3005 0.2121 -179.6846 179.464 -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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85954 0.94347 0.89642 1.18312 1.25970 1.01549 0.40642 0.47297 0.27479 1.15924 0.83097 0.83166 0.73639 0.98423 1.01641 1.07949 0.11412 0.17432 0.34630 1.15983 0.83030 0.89024 0.76130 1.10469 0.92032 0.87865 0.27092 0.06757 0.22484 1.17435 0.81410 0.76512 0.31826 0.80319 0.84138 0.94477 -0.07514 0.18046 -0.18848 1.17439 0.81421 0.77623 0.27433 0.79632 0.88951 0.86991 0.07400 -0.01034 0.15785 1.17435 0.81424 0.76231 0.42969 0.92223 0.84064 0.84489 0.06515 0.13832 0.21758 1.17433 0.81423 0.74167 0.65186 0.98864 0.90929 0.72523 0.25610 0.12597 0.04440 1.17435 0.81401 0.75438 0.55192 0.94306 0.77343 0.91867 0.08488 0.20785 0.15182 1.17434 0.81406 0.75284 0.53033 0.92465 0.79408 0.91764 0.06130 0.24382 0.17151 1.17436 0.81425 0.76227 0.49039 0.92015 0.85933 0.83172 0.14213 0.13495 0.21162 1.17439 0.81411 0.75661 0.52255 0.92058 0.77184 0.92823 -0.01344 0.23545 0.11754 1.17439 0.81412 0.75609 0.51823 0.92404 0.77362 0.92352 0.04522 0.20886 0.07807 1.17439 0.81415 0.75622 0.52223 0.94252 0.77539 0.90313 0.14657 0.21620 -0.00736 0.51680 0.20967 0.51042 0.25489 0.50945 0.24711 0.50220 0.17772 0.51670 0.22482 0.51821 0.22350 0.51749 0.24420 0.51799 0.24720 0.51838 0.24536 0.48727 0.16151 -2.6111 0.7467 -0.6694 2.7971 -75.5897 -75.1581 -71.7362 1.3076 3.7432 -2.3856 -1.4284 -0.9968 2.4252 1.3076 3.7432 -2.3856 -46.6787 22.5184 11.7500 18.9026 -0.6577 12.6719 2.6586 18.5837 -9.3300 0.5151 -2105.1078 -475.5232 -581.6979 -24.1222 15.7916 -66.8951 175.7578 14.0951 184.2018 -426.6591 -396.5557 -196.6493 16.0881 -29.1675 -10.2187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,8,9,10,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:23ONN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s2;s1s5;s4;s4;s3s6;s8;s9;s11s12;s6;s7;s7;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339135 0.000000 3.394756 2.274303 0.000000 3.692276 1.439598 3.671046 0.000000 2.485362 1.411210 1.353426 2.565498 0.000000 4.466144 1.405678 2.294767 2.523727 2.260103 0.000000 1.486957 2.588210 2.512182 3.178844 1.496517 3.713813 0.000000 3.174617 2.479005 4.403780 1.416799 3.140053 3.710786 3.176713 0.000000 5.079320 2.464370 4.665826 1.417281 3.728071 3.042359 4.430260 2.458689 0.000000 4.461139 2.239207 1.401062 3.634241 2.200641 1.394263 3.649780 4.656256 4.331919 0.000000 4.324215 3.762909 5.792946 2.440686 4.517447 4.898184 4.422901 1.411975 2.823207 5.971230 0.000000 5.862731 3.755987 5.995703 2.445992 4.945884 4.415790 5.395491 2.833319 1.410502 5.723372 2.443435 0.000000 5.557087 4.267103 6.475108 2.827687 5.270976 5.190111 5.397964 2.456244 2.450088 6.425599 1.413486 1.414337 0.000000 5.368531 2.183064 3.361102 2.816280 3.294755 1.086165 4.696854 4.064056 2.894963 2.268580 5.047534 4.167049 5.096953 0.000000 2.055057 2.817795 3.358469 2.947267 2.167834 4.111737 1.101227 2.815732 4.045451 4.325043 3.845758 4.823815 4.746140 4.978089 0.000000 2.139900 3.416870 2.621476 4.178216 2.112338 4.333354 1.104834 4.269474 5.343890 3.948585 5.482233 6.357167 6.421029 5.381362 1.802247 0.000000 2.235890 2.708130 4.152749 2.181488 2.914968 3.972385 2.657795 1.096595 3.450323 4.649218 2.187067 3.929800 3.452847 4.515905 2.520781 3.740254 0.000000 5.722210 2.684340 4.627863 2.180890 3.947612 2.803164 4.878224 3.448899 1.095221 4.062127 3.918040 2.179049 3.443551 2.473771 4.592544 5.662640 4.351653 0.000000 5.397661 3.302526 2.174778 4.661332 3.232312 2.237118 4.623490 5.710943 5.235881 1.087167 7.009414 6.629228 7.409760 2.793966 5.352728 4.778431 5.693983 4.826919 0.000000 4.493312 4.643315 6.509382 3.430263 5.213878 5.828228 4.877384 2.167881 3.918530 6.815640 1.095334 3.438157 2.179518 6.031266 4.294496 5.906001 2.507433 5.013333 7.860957 0.000000 6.931683 4.632832 6.826842 3.436599 5.863014 5.097659 6.382329 3.928621 2.170745 6.426396 3.438477 1.095316 2.181043 4.687182 5.785518 7.297104 5.025097 2.503190 7.251191 4.347294 0.000000 6.469153 5.362200 7.565736 3.922801 6.347316 6.261041 6.387585 3.447499 3.442188 7.514023 2.181218 2.181008 1.095114 6.104716 5.672612 7.397851 4.357419 4.348507 8.488300 2.514704 2.515236 0.000000 0.991577 3.648998 3.213245 4.259410 2.671789 4.538568 2.025022 3.879587 5.668208 4.301189 5.096652 6.555696 6.322484 5.471124 2.879282 2.393246 2.922434 6.223449 5.112470 5.274799 7.619468 7.260614 0.000000 1.3922760 0.6109672 0.4475625 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= 148 148 148 148 149 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 25056 LenC2= 4583 LenP2D= 16125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.47D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.825779190877 -570.830132467870 -0.004353276993 -570.977048265018 -0.146915797148 -570.991709351349 -0.014661086332 -571.019796680905 -0.028087329556 -571.021855515203 -0.002058834298 -571.021886530126 -0.000031014923 -571.021903541327 -0.000017011201 -571.021904844223 -0.000001302896 -571.021910688263 -0.000005844040 -571.021910813043 -0.000000124779 -571.021910830203 -0.000000017161 -571.021910918835 -0.000000088631 -571.021910922480 -0.000000003645 -571.021910922702 -0.000000000222 -571.021910922735 -0.000000000034 -571.021910922741 -0.000000000005 -571.021910923 17 5.686229937366e+02 -2.821359827262e+03 9.360968378971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02728499e+00 2.93792764e-01 -2.63378091e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008196916 0.001024593 0.032498910 0.004708592 0.002197466 -0.000323714 0.002459029 -0.006674644 0.003433148 0.012047242 0.001154664 -0.002587690 0.002350377 0.004691089 -0.011590339 0.007526148 -0.007482624 0.002292149 0.000236861 -0.007922960 -0.013716681 0.007869750 -0.001025589 0.009549013 0.003726551 0.002918205 -0.003605870 -0.008487736 -0.004057450 0.002803888 -0.004545575 -0.003937442 0.007770473 -0.006949905 0.002372032 -0.008209301 -0.011524752 -0.002343329 0.001701673 -0.007866782 0.006185162 -0.002582733 0.004985013 0.002526722 -0.003462218 -0.002199513 0.003496262 -0.007108330 0.000142467 0.000278178 -0.002676862 0.002495377 0.000535208 -0.003286219 0.005007368 0.005310456 -0.002745660 -0.000932149 -0.000858713 0.002923917 -0.002218296 0.000394466 -0.002926712 -0.004318211 -0.000835760 0.000311660 0.003685060 0.002054009 0.001537495 0.032498910 0.006493288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -571.026212877331 -571.026425337199 -0.000212459868 -571.026421627995 0.000003709204 -571.026427602799 -0.000005974805 -571.026423151127 0.000004451673 -571.026423086641 0.000000064486 -571.026423361291 -0.000000274651 -571.026423393302 -0.000000032011 -571.026423412593 -0.000000019291 -571.026423413244 -0.000000000650 -571.026423413288 -0.000000000044 -571.026423413294 -0.000000000006 -571.026423413 12 5.682836600523e+02 -2.809818989109e+03 9.305041658998e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766906 -14.071726 -13.991312 -9.966099 -9.960844 -9.956998 -9.937611 -9.923619 -9.922193 -9.920441 -9.919383 -9.918753 -9.915392 -0.947373 -0.926819 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1.911678 1.734991 1.646846 1.561674 1.765545 1.817546 2.115220 1.600979 1.656762 2.194770 1.639322 2.349308 1.968122 2.436648 2.302731 2.231027 2.822280 1.989636 2.089127 2.209035 2.747554 3.251513 1.965590 2.194630 2.145385 2.076235 2.373239 1.999088 2.899046 2.360406 2.648046 2.596104 2.642163 3.066165 2.864542 2.638127 2.787271 2.901398 2.758255 2.886235 2.916963 2.906574 2.866736 2.924668 2.796813 2.646774 2.601489 2.777993 2.576368 2.833655 2.693284 3.084840 2.779703 3.877868 3.037159 3.866438 4.752656 57.408904 57.398841 57.412859 57.407541 57.405929 57.384316 57.391948 57.394661 57.396730 57.381965 80.070716 80.070704 105.850981 5.682836600523D+02 PT735.800S 2018-03-20T21:49:02.000+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 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.444221 -0.273131 -0.108671 0.421974 0.183593 -0.209425 -0.431716 -0.374373 -0.384558 -0.341172 -0.227858 -0.216147 -0.243428 0.273535 0.234684 0.243439 0.320081 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76691 -14.07173 -13.99131 -9.96610 -9.96084 -9.95700 -9.93761 -9.92362 -9.92219 -9.92044 -9.91938 -9.91875 -9.91539 -0.94737 -0.92682 -0.83132 -0.77962 -0.70889 -0.69072 -0.68550 -0.62780 -0.58326 -0.57239 -0.53784 -0.51649 -0.49757 -0.46167 -0.44250 -0.42414 -0.41721 -0.41313 -0.39459 -0.39077 -0.38156 -0.37707 -0.36513 -0.33955 -0.33036 -0.31640 -0.29432 -0.27183 -0.24113 -0.23248 -0.22642 -0.21849 -0.20711 -0.06338 -0.05220 -0.02324 0.00907 0.05685 0.08243 0.08313 0.10017 0.11057 0.12281 0.12803 0.13172 0.13657 0.14078 0.15003 0.15842 0.17205 0.17447 0.18292 0.19701 0.20844 0.21806 0.24115 0.24883 0.26652 0.27628 0.27983 0.29721 0.30357 0.31023 0.31252 0.32554 0.33246 0.34274 0.35065 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69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13239 0.85947 0.94789 0.91326 1.16694 1.26226 0.99607 0.39668 0.48247 0.29803 1.15923 0.83097 0.83221 0.73194 0.98433 1.01999 1.07830 0.11394 0.17547 0.33975 1.15985 0.83027 0.89175 0.76800 1.10102 0.91688 0.87945 0.26840 0.07541 0.22052 1.17437 0.81413 0.76419 0.32975 0.80066 0.83957 0.93777 -0.07352 0.17653 -0.17956 1.17439 0.81422 0.77639 0.26698 0.79927 0.88855 0.86995 0.07880 -0.00187 0.14598 1.17436 0.81424 0.76211 0.43456 0.92255 0.83789 0.84244 0.05932 0.13776 0.21208 1.17436 0.81422 0.73956 0.66496 0.99359 0.90580 0.71008 0.25101 0.13491 0.04612 1.17437 0.81404 0.75382 0.56479 0.93635 0.77512 0.91025 0.07579 0.21349 0.14855 1.17437 0.81408 0.75211 0.54254 0.91844 0.79302 0.91010 0.05668 0.24820 0.16690 1.17437 0.81425 0.76123 0.49904 0.91745 0.85586 0.83123 0.13986 0.13587 0.20971 1.17442 0.81414 0.75638 0.53455 0.91237 0.77139 0.91959 -0.01029 0.23545 0.11709 1.17442 0.81414 0.75588 0.53087 0.91744 0.77171 0.91464 0.04583 0.20975 0.08163 1.17442 0.81417 0.75597 0.53403 0.93754 0.77367 0.89223 0.14321 0.21511 0.00092 0.51103 0.22162 0.51310 0.24826 0.51053 0.24401 0.50407 0.17861 0.51430 0.23235 0.51361 0.23285 0.51509 0.24973 0.51537 0.25275 0.51527 0.25087 0.48580 0.16462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.455467 -0.266133 -0.111555 0.416105 0.187337 -0.197323 -0.434614 -0.366552 -0.376425 -0.338853 -0.225077 -0.216321 -0.241273 0.267346 0.238638 0.245459 0.317317 0.253353 0.253545 0.235186 0.231879 0.233859 0.349573 0.00000 -1.04380188e+00 3.25831639e-01 -3.75014815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6531 0.8282 -0.9532 2.9382 -74.8426 -75.3926 -72.8492 1.6063 3.3797 -2.3093 -0.4811 -1.0311 1.5122 1.6063 3.3797 -2.3093 -46.1894 23.3015 7.6922 18.2421 0.0450 12.5646 2.2062 20.3194 -9.9023 2.2391 -2123.6987 -472.7382 -616.5266 -20.0438 11.3680 -61.9088 184.8795 3.3733 195.1758 -434.6585 -403.6111 -201.1354 17.2643 -35.1922 -6.1804 0 -571.0264234 6.169E-9 1.192E-4 -0.3577183,-0.7666004,1.1243187,1.1942087,2.5126914,-1.7169095 C01 [X(C10H10N2O1)] -1.0438019 0.3258316 -0.3750148 @ -0.000008110 0.000006697 0.000331157 0.000239587 0.000139761 0.000160383 -0.000055289 0.000059837 -0.000212564 0.000019174 0.000097764 0.000151594 -0.000046074 -0.000204450 -0.000225608 -0.000027332 -0.000280666 -0.000211227 0.000170301 0.000078101 0.000017027 0.000125276 0.000002576 0.000097863 0.000203588 -0.000005370 -0.000153430 -0.000020843 0.000076467 0.000317747 -0.000039447 -0.000089833 0.000201437 -0.000154924 0.000029994 -0.000082657 -0.000187924 -0.000002868 -0.000042726 -0.000022112 0.000072217 -0.000111681 0.000049139 0.000025305 0.000052913 -0.000070482 -0.000006794 -0.000035695 0.000000361 -0.000003573 -0.000062249 0.000001389 0.000034696 -0.000014510 0.000079085 0.000085930 -0.000012234 -0.000032622 0.000020523 0.000034234 -0.000039041 -0.000008501 -0.000039249 -0.000050288 -0.000014506 -0.000004946 -0.000133413 -0.000113306 -0.000155579 164.11979999999994 AuxInfo=1/0/N:13,11,12,8,9,10,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:23ONN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s2;s1s5;s4;s4;s3s6;s8;s9;s11s12;s6;s7;s7;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000277166 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,8,9,10,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:23ONN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s2;s1s5;s4;s4;s3s6;s8;s9;s11s12;s6;s7;s7;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-800.inp" -scrdir="/scratch/" chk=000277166-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 000277166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000114 0.012545 0.003115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.581153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.0047569690 150 352 150 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,8,9,10,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:23ONN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s2;s1s5;s4;s4;s3s6;s8;s9;s11s12;s6;s7;s7;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339136 0.000000 3.394756 2.274303 0.000000 3.692276 1.439599 3.671046 0.000000 2.485362 1.411211 1.353425 2.565498 0.000000 4.466143 1.405677 2.294767 2.523727 2.260103 0.000000 1.486957 2.588210 2.512181 3.178844 1.496517 3.713812 0.000000 3.174617 2.479005 4.403780 1.416798 3.140053 3.710785 3.176713 0.000000 5.079320 2.464370 4.665825 1.417281 3.728071 3.042358 4.430260 2.458689 0.000000 4.461139 2.239207 1.401062 3.634241 2.200641 1.394263 3.649780 4.656256 4.331919 0.000000 4.324214 3.762909 5.792945 2.440686 4.517447 4.898183 4.422901 1.411974 2.823208 5.971230 0.000000 5.862730 3.755987 5.995703 2.445992 4.945885 4.415790 5.395491 2.833319 1.410502 5.723372 2.443435 0.000000 5.557086 4.267102 6.475107 2.827687 5.270976 5.190111 5.397964 2.456244 2.450088 6.425598 1.413486 1.414336 0.000000 5.368531 2.183064 3.361103 2.816281 3.294756 1.086165 4.696854 4.064056 2.894963 2.268580 5.047534 4.167049 5.096953 0.000000 2.055057 2.817796 3.358469 2.947268 2.167834 4.111737 1.101228 2.815732 4.045451 4.325042 3.845758 4.823815 4.746140 4.978089 0.000000 2.139901 3.416870 2.621475 4.178216 2.112338 4.333353 1.104835 4.269474 5.343890 3.948584 5.482234 6.357167 6.421029 5.381363 1.802247 0.000000 2.235890 2.708130 4.152749 2.181488 2.914968 3.972384 2.657795 1.096595 3.450324 4.649218 2.187067 3.929800 3.452848 4.515905 2.520781 3.740255 0.000000 5.722210 2.684340 4.627864 2.180891 3.947613 2.803164 4.878224 3.448900 1.095221 4.062127 3.918040 2.179049 3.443551 2.473771 4.592544 5.662641 4.351653 0.000000 5.397661 3.302525 2.174778 4.661332 3.232312 2.237118 4.623489 5.710943 5.235881 1.087167 7.009414 6.629227 7.409759 2.793965 5.352728 4.778431 5.693983 4.826918 0.000000 4.493311 4.643315 6.509382 3.430263 5.213878 5.828228 4.877383 2.167880 3.918530 6.815639 1.095334 3.438157 2.179519 6.031265 4.294496 5.906001 2.507433 5.013333 7.860957 0.000000 6.931683 4.632832 6.826842 3.436599 5.863015 5.097659 6.382329 3.928622 2.170745 6.426396 3.438478 1.095317 2.181043 4.687182 5.785519 7.297105 5.025097 2.503190 7.251191 4.347294 0.000000 6.469153 5.362200 7.565736 3.922801 6.347317 6.261040 6.387585 3.447500 3.442188 7.514023 2.181218 2.181008 1.095114 6.104716 5.672612 7.397852 4.357420 4.348507 8.488300 2.514704 2.515237 0.000000 0.991577 3.648998 3.213244 4.259410 2.671789 4.538568 2.025021 3.879587 5.668208 4.301189 5.096651 6.555696 6.322484 5.471124 2.879281 2.393245 2.922434 6.223450 5.112470 5.274799 7.619468 7.260614 0.000000 C10H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,8,9,10,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2/rA:23ONN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s2;s1s5;s4;s4;s3s6;s8;s9;s11s12;s6;s7;s7;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3922761 0.6109673 0.4475625 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= 4851 NPrTT= 25056 LenC2= 4583 LenP2D= 16125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.47D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.839710383075 -570.838742285014 0.000968098060 -570.984215732918 -0.145473447904 -570.999442683688 -0.015226950769 -571.024014492314 -0.024571808626 -571.026306114276 -0.002291621962 -571.026339912293 -0.000033798018 -571.026352407375 -0.000012495082 -571.026353663684 -0.000001256310 -571.026425727009 -0.000072063325 -571.026425779344 -0.000000052335 -571.026425828203 -0.000000048859 -571.026425861950 -0.000000033747 -571.026425866213 -0.000000004263 -571.026425866315 -0.000000000102 -571.026425866323 -0.000000000008 -571.026425866338 -0.000000000015 -571.026425866 17 5.682836441665e+02 -2.809819008412e+03 9.305041814099e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 3.36D+02 9.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 7.72D+01 2.37D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 5.48D-01 8.00D-02. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 2.07D-04 1.24D-03. 52 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 3.77D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 4.05D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.02D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.093 -7.443 127.805 -2.732 -3.637 64.233 312.268 -12.102 257.621 -4.572 -14.013 105.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.400S 2018-03-20T21:53:06.000+01:00 -18.76690 -14.07173 -13.99132 -9.96610 -9.96085 -9.95699 -9.93762 -9.92361 -9.92219 -9.92045 -9.91938 -9.91875 -9.91539 -0.94738 -0.92682 -0.83132 -0.77962 -0.70890 -0.69072 -0.68550 -0.62780 -0.58326 -0.57239 -0.53784 -0.51649 -0.49757 -0.46167 -0.44250 -0.42414 -0.41721 -0.41313 -0.39459 -0.39077 -0.38156 -0.37707 -0.36513 -0.33954 -0.33036 -0.31640 -0.29432 -0.27183 -0.24113 -0.23248 -0.22643 -0.21850 -0.20711 -0.06337 -0.05220 -0.02324 0.00907 0.05685 0.08243 0.08314 0.10017 0.11057 0.12281 0.12803 0.13171 0.13656 0.14078 0.15002 0.15843 0.17205 0.17448 0.18293 0.19703 0.20844 0.21806 0.24114 0.24885 0.26654 0.27628 0.27985 0.29719 0.30357 0.31021 0.31252 0.32553 0.33247 0.34274 0.35064 0.35710 0.36102 0.36496 0.37853 0.38294 0.39319 0.39630 0.39897 0.41807 0.42854 0.43217 0.44617 0.45059 0.47358 0.48816 0.49907 0.52677 0.54604 0.57740 0.59187 0.60907 0.61545 0.63356 0.64315 0.64397 0.65604 0.66421 0.69490 0.73439 0.77413 0.80767 0.83036 0.85323 0.87946 0.89241 0.90644 0.91451 0.94305 0.95434 0.97275 0.98931 0.99765 1.05345 1.07215 1.11265 1.12289 1.14868 1.18065 1.23203 1.27443 1.31017 1.35153 1.37908 1.48033 1.50668 1.68703 22.28093 22.41482 22.42909 22.52364 22.54453 22.60355 22.62200 22.63544 22.66394 22.76188 31.47909 31.53493 41.47345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.455492 -0.266361 -0.111529 0.416346 0.187493 -0.197346 -0.434643 -0.366582 -0.376543 -0.338833 -0.225097 -0.216356 -0.241252 0.267342 0.238632 0.245436 0.317332 0.253408 0.253531 0.235191 0.231898 0.233850 0.349573 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 N N C C C C C C C C C C -0.105919 -0.266361 -0.111529 0.416346 0.187493 0.069996 0.049425 -0.049250 -0.123135 -0.085301 0.010094 0.015542 -0.007402 0.00000 -1.04187398e+00 -4.91461102e-01 -9.63051512e-02 1.68093249e+02 -7.44294066e+00 1.27805040e+02 -2.73172922e+00 -3.63675978e+00 6.42325101e+01 -7.8023 -7.6363 -0.0012 -0.0011 -0.0010 5.8522 65.8208 96.4957 109.4036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.8140 96.4880 109.4031 140.5180 151.4705 263.5483 300.5426 335.4620 368.2956 413.2665 430.0216 468.9513 523.9693 611.5180 634.7166 656.9855 683.4291 703.9224 745.9467 763.1845 769.7883 849.0559 857.0802 893.7002 898.4666 933.9705 942.8335 983.4402 984.8905 988.2201 1008.3401 1032.7015 1084.3693 1086.8255 1108.8376 1171.9109 1174.8446 1187.8960 1198.0264 1289.0664 1291.2334 1313.4141 1339.0154 1370.9361 1382.2787 1393.8818 1442.4945 1454.6289 1463.8973 1486.5813 1496.2766 1595.2887 1613.7887 3025.1716 3102.5343 3122.0785 3133.5687 3143.9670 3155.3208 3170.2702 3228.2568 3257.3191 3556.1373 3.8897 4.9271 5.2456 3.9114 5.5616 2.8555 4.4170 5.3016 1.4617 2.9587 2.2532 4.9026 3.3720 5.9281 3.5530 5.5103 5.9508 2.2420 1.4456 3.8167 1.6276 1.3833 1.2533 3.0211 6.5213 1.3838 2.4002 4.2814 1.3804 5.4041 1.3420 1.8988 1.6274 1.7536 1.5275 1.5142 1.0913 2.7117 1.1459 2.6335 2.3449 1.3402 1.4404 1.3323 7.2926 2.8466 2.2179 1.2869 3.4358 3.5132 3.2925 6.4874 5.8272 1.0613 1.1035 1.0919 1.0864 1.0912 1.0960 1.1015 1.0913 1.1083 1.0663 0.0099 0.0270 0.0370 0.0455 0.0752 0.1169 0.2351 0.3515 0.1168 0.2977 0.2455 0.6352 0.5454 1.3061 0.8433 1.4013 1.6376 0.6546 0.4739 1.3098 0.5682 0.5876 0.5424 1.4217 3.1016 0.7112 1.2571 2.4397 0.7889 3.1094 0.8039 1.1931 1.1275 1.2204 1.1065 1.2252 0.8875 2.2545 0.9690 2.5783 2.3034 1.3622 1.5216 1.4753 8.2096 3.2585 2.7191 1.6044 4.3380 4.5743 4.3431 9.7274 8.9414 5.7224 6.2585 6.2709 6.2850 6.3548 6.4288 6.5226 6.7008 6.9283 7.9450 0.6123 0.1328 4.3836 5.1921 2.5149 1.5824 6.0991 3.7028 96.3965 0.3326 92.9981 2.8957 16.7103 0.1205 3.8812 10.9658 4.9954 36.7477 72.8739 31.9921 67.5091 8.4588 0.9050 86.0190 4.2601 8.2283 16.2253 1.6106 0.7303 0.8386 3.5020 9.2882 4.1088 16.1041 22.7996 27.9255 1.2635 15.9971 0.6555 10.0242 56.8809 8.3849 1.9983 18.6115 0.2406 54.6715 7.6524 23.1954 27.2449 49.2692 59.8486 3.7749 33.3082 35.2428 10.8811 16.0404 4.7793 3.0144 22.6430 23.7555 4.1697 2.2340 8.9263 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 0.01 0.15 0.00 -0.02 -0.02 -0.01 0.01 -0.04 0.00 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.09 -0.06 -0.05 0.10 0.00 -0.07 -0.21 0.01 0.06 0.19 0.01 0.03 -0.11 0.00 -0.06 -0.22 0.02 0.08 0.20 0.01 0.01 -0.02 0.01 0.03 -0.12 -0.12 -0.10 0.03 -0.12 -0.08 0.19 0.01 -0.13 -0.31 0.03 0.12 0.34 0.02 0.06 -0.16 0.00 -0.11 -0.38 0.02 0.14 0.36 0.01 0.02 -0.02 0.08 0.07 0.23 -0.03 -0.04 -0.05 0.01 0.00 -0.21 -0.03 -0.03 0.24 0.01 -0.02 -0.20 -0.05 -0.02 0.02 0.07 0.01 -0.13 -0.14 -0.01 -0.01 -0.01 0.00 -0.13 0.04 -0.01 -0.12 0.05 -0.02 0.15 0.00 0.04 0.09 0.05 0.04 0.10 0.03 0.07 0.23 0.13 0.02 -0.25 -0.22 -0.02 -0.13 -0.22 0.02 0.10 -0.03 -0.02 -0.20 0.06 -0.03 -0.19 0.08 -0.02 0.28 -0.01 0.06 0.17 0.07 0.05 0.19 0.05 0.12 0.43 0.05 -0.03 0.05 0.41 -0.04 -0.10 -0.03 0.08 -0.01 -0.04 0.00 0.09 -0.04 0.05 0.02 -0.03 0.02 0.10 -0.05 0.10 -0.10 0.03 0.05 0.02 -0.11 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