Gaussian 09 GINC-KIMIK2072 CBGUSER 000078055 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,5,7,4,3,6,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s3;s4;s6;s7s8;s1s2s5;s4;s7;s11;s12s13;s5;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30316.inp" -scrdir="/scratch/" chk=000078055.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 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 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 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 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 3 3 3 4 4 5 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 6 10 10 4 5 6 7 11 10 15 16 8 9 12 9 17 18 13 19 14 20 14 21 22 1.384 1.3916 1.2233 1.3955 1.4762 1.3833 1.4183 1.407 1.5153 1.0926 1.0927 1.3798 1.4138 1.404 1.396 1.0843 1.0886 1.3947 1.0876 1.3956 1.0881 1.3917 1.0861 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 6 4 4 5 3 3 7 3 3 3 10 10 15 1 1 3 4 4 9 6 6 9 7 7 8 1 1 2 4 4 13 7 7 14 11 11 14 12 12 13 1 3 3 3 4 4 4 5 5 5 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 14 14 14 10 5 6 6 7 11 11 10 15 16 15 16 16 3 8 8 9 12 12 9 17 17 8 18 18 2 5 5 13 19 19 14 20 20 14 21 21 13 22 22 104.9681 130.8873 121.3859 107.7267 117.6041 122.9356 119.4603 101.3304 111.5879 111.5846 109.6227 109.6342 112.4988 114.2905 123.602 122.1074 119.7954 118.9871 121.2174 117.8304 121.452 120.7176 121.2766 120.1568 118.5665 123.6293 111.6842 124.6865 120.5492 120.7647 118.6862 120.82 120.4823 118.6977 120.0478 119.9508 120.0014 120.1356 119.8941 119.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 10 10 6 6 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 11 11 3 3 7 7 3 3 15 15 16 16 1 1 3 3 4 4 12 12 4 4 9 9 6 6 17 17 4 4 19 19 7 7 20 20 11 11 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 10 10 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 3 8 2 5 7 11 7 11 10 15 16 10 15 16 1 8 1 8 9 12 9 12 13 19 13 19 1 2 1 2 1 2 9 17 9 17 8 18 8 18 14 20 14 20 7 18 7 18 14 21 14 21 13 22 13 22 12 22 12 22 0.0155 -179.9746 179.9404 -0.0112 -179.9635 0.0375 0.0138 -179.9851 179.9852 -63.4236 63.3822 0.0056 116.5968 -116.5975 -179.9956 -0.0053 -0.0136 179.9767 -0.0131 -179.9996 179.9859 -0.0006 179.9945 -0.0015 -0.0044 179.9996 0.0036 -179.9474 -118.0188 62.0302 118.0269 -61.924 179.9853 -0.0056 -0.0041 -179.995 0.0042 -179.9997 179.9903 -0.0135 0.0053 179.9996 -179.981 0.0133 0.0045 -179.9917 179.9955 -0.0007 0.0048 -179.9973 -179.9991 -0.0012 -0.005 179.9963 -179.9994 0.0019 -0.0001 179.9986 -179.998 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4740 LenP2D= 16856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.12D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00811 0.01015 0.01689 0.01931 0.01939 0.01964 0.02016 0.02031 0.02075 0.02083 0.02091 0.02156 0.02165 0.02168 0.02182 0.02229 0.02253 0.05255 0.06496 0.08630 0.09725 0.14391 0.16000 0.16000 0.16001 0.16005 0.16062 0.21421 0.22018 0.22434 0.22892 0.24218 0.24419 0.24800 0.25009 0.27872 0.30870 0.31115 0.34508 0.34547 0.34994 0.35042 0.35101 0.35251 0.35294 0.35518 0.38336 0.40025 0.40917 0.41598 0.43806 0.44770 0.45366 0.45751 0.46128 0.46682 0.46996 0.49072 0.49149 0.93381 RFO step: Lambda=-1.13166395D-05. 1 2 3 0.00101875 0.00000103 0.00000000 0.00000141 0.00000113 0.00000113 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 A39 A40 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 D54 D55 D56 D57 D58 D59 D60 2.69766 2.72564 2.33316 2.69500 2.85584 2.63742 2.75094 2.71047 2.91424 2.08990 2.08989 2.67555 2.71670 2.70983 2.64338 2.06505 2.07139 2.63909 2.07171 2.63867 2.07240 2.70605 2.07045 2.06979 1.87470 2.29972 2.09404 1.88942 2.04873 2.15519 2.07927 1.80513 1.99352 1.99355 1.90119 1.90127 1.86605 1.96496 2.15180 2.16643 2.09338 2.07148 2.11832 2.03709 2.11002 2.13607 2.12671 2.06797 2.08851 2.12009 1.89057 2.27253 2.10411 2.08150 2.09758 2.11115 2.07249 2.09954 2.10287 2.09502 2.08530 2.09749 2.09834 2.08736 -0.00002 -3.14159 3.14154 0.00002 -3.14158 0.00001 -0.00003 3.14156 3.14155 -1.07802 1.07783 0.00000 2.06361 -2.06373 -3.14155 0.00003 0.00002 3.14159 0.00001 3.14159 -3.14157 0.00000 -3.14159 0.00000 0.00000 3.14159 -0.00001 -3.14153 -2.12676 1.01491 2.12683 -1.01469 3.14157 -0.00004 0.00000 3.14158 0.00001 -3.14159 -3.14157 0.00002 0.00000 3.14159 3.14157 -0.00002 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00051 0.00183 -0.00090 -0.00007 -0.00050 -0.00001 -0.00047 -0.00009 -0.00084 -0.00004 -0.00004 -0.00015 0.00003 -0.00004 0.00015 -0.00004 -0.00011 0.00021 -0.00007 0.00018 -0.00007 -0.00021 -0.00009 -0.00008 -0.00028 -0.00015 0.00002 0.00014 0.00012 -0.00017 0.00004 0.00037 -0.00014 -0.00014 -0.00011 -0.00012 0.00014 0.00010 0.00007 -0.00016 0.00006 0.00011 -0.00017 0.00017 -0.00013 -0.00003 -0.00020 0.00016 0.00004 0.00027 -0.00032 0.00005 -0.00002 0.00012 -0.00009 -0.00007 0.00012 -0.00005 -0.00003 0.00006 -0.00003 -0.00003 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 0.00317 -0.00049 -0.00010 -0.00145 -0.00090 -0.00046 0.00009 -0.00108 0.00032 0.00032 0.00009 -0.00033 0.00017 -0.00039 -0.00023 0.00012 -0.00071 0.00001 -0.00076 0.00003 0.00034 -0.00008 -0.00010 -0.00086 -0.00007 -0.00046 0.00054 -0.00006 0.00010 -0.00005 0.00091 0.00110 0.00110 -0.00014 -0.00013 -0.00274 0.00008 -0.00086 0.00077 0.00036 -0.00005 -0.00030 -0.00048 -0.00084 0.00132 -0.00013 -0.00089 0.00103 -0.00088 -0.00067 0.00155 0.00006 -0.00091 0.00086 0.00012 -0.00103 0.00091 0.00003 0.00063 -0.00066 -0.00010 0.00075 -0.00064 -0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00099 -0.00094 0.00002 0.00098 -0.00095 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00174 -0.00172 0.00169 0.00171 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00134 0.00330 -0.00085 0.00007 -0.00117 0.00051 -0.00088 -0.00008 -0.00203 -0.00015 -0.00015 -0.00021 0.00048 0.00000 0.00057 0.00008 -0.00038 0.00080 -0.00016 0.00081 -0.00018 -0.00038 -0.00016 -0.00013 -0.00079 -0.00018 0.00039 -0.00021 0.00026 -0.00043 0.00017 0.00090 -0.00126 -0.00127 -0.00003 -0.00011 0.00177 0.00048 0.00053 -0.00101 0.00009 0.00034 -0.00043 0.00092 -0.00040 -0.00051 -0.00064 0.00111 -0.00047 0.00068 -0.00038 -0.00029 -0.00015 0.00107 -0.00092 -0.00030 0.00103 -0.00073 -0.00006 0.00008 -0.00001 0.00000 0.00007 -0.00007 0.00010 0.00008 0.00021 -0.00016 -0.00002 -0.00001 0.00003 0.00004 -0.00004 -0.00015 0.00016 -0.00009 -0.00020 0.00012 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00015 -0.00026 0.00114 0.00073 -0.00088 -0.00130 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00044 0.00646 -0.00134 -0.00003 -0.00262 -0.00039 -0.00134 0.00001 -0.00311 0.00017 0.00017 -0.00012 0.00015 0.00017 0.00018 -0.00015 -0.00026 0.00009 -0.00015 0.00005 -0.00015 -0.00004 -0.00023 -0.00023 -0.00165 -0.00026 -0.00007 0.00033 0.00020 -0.00032 0.00012 0.00181 -0.00016 -0.00017 -0.00018 -0.00025 -0.00097 0.00057 -0.00033 -0.00024 0.00044 0.00029 -0.00073 0.00044 -0.00124 0.00080 -0.00077 0.00021 0.00055 -0.00021 -0.00105 0.00126 -0.00009 0.00016 -0.00007 -0.00019 0.00000 0.00019 -0.00003 0.00071 -0.00068 -0.00010 0.00081 -0.00071 0.00008 0.00005 0.00022 -0.00013 -0.00004 -0.00004 0.00003 0.00003 -0.00001 0.00084 -0.00078 -0.00008 0.00078 -0.00084 -0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00013 -0.00027 -0.00060 -0.00099 0.00080 0.00041 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 2.69722 2.73210 2.33182 2.69497 2.85322 2.63703 2.74960 2.71048 2.91113 2.09007 2.09006 2.67542 2.71685 2.71000 2.64355 2.06489 2.07113 2.63919 2.07156 2.63872 2.07225 2.70601 2.07022 2.06956 1.87305 2.29946 2.09397 1.88975 2.04893 2.15487 2.07939 1.80693 1.99336 1.99338 1.90101 1.90102 1.86508 1.96552 2.15148 2.16618 2.09382 2.07177 2.11759 2.03753 2.10878 2.13687 2.12594 2.06819 2.08906 2.11988 1.88952 2.27379 2.10402 2.08166 2.09751 2.11097 2.07249 2.09973 2.10284 2.09573 2.08462 2.09738 2.09916 2.08664 0.00007 -3.14154 -3.14142 -0.00011 3.14157 -0.00003 0.00000 3.14159 3.14154 -1.07718 1.07705 -0.00008 2.06439 -2.06457 3.14158 0.00001 0.00001 -3.14156 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00001 -3.14159 0.00012 3.14139 -2.12736 1.01392 2.12763 -1.01428 -3.14159 0.00001 -0.00001 3.14158 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001829 0.000232 0.005202 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023183e-05 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 3 3 3 4 4 5 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 6 10 10 4 5 6 7 11 10 15 16 8 9 12 9 17 18 13 19 14 20 14 21 22 1.4275 1.4423 1.2347 1.4261 1.5112 1.3957 1.4557 1.4343 1.5422 1.1059 1.1059 1.4158 1.4376 1.434 1.3988 1.0928 1.0961 1.3965 1.0963 1.3963 1.0967 1.432 1.0956 1.0953 -DE/DX = -0.0005|-DE/DX = 0.0018|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A39 A40 6 4 4 5 3 3 7 3 3 3 10 10 15 1 1 3 4 4 9 6 6 9 7 7 8 1 1 2 4 4 13 7 7 14 11 11 14 12 12 13 1 3 3 3 4 4 4 5 5 5 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 14 14 14 10 5 6 6 7 11 11 10 15 16 15 16 16 3 8 8 9 12 12 9 17 17 8 18 18 2 5 5 13 19 19 14 20 20 14 21 21 13 22 22 107.4124 131.7645 119.9796 108.2559 117.3834 123.4834 119.1332 103.4261 114.22 114.2222 108.9303 108.9345 106.9169 112.5837 123.2892 124.127 119.9419 118.6873 121.3708 116.7168 120.8954 122.3877 121.8512 118.4862 119.6625 121.4719 108.3219 130.2062 120.5566 119.261 120.1824 120.9602 118.745 120.2948 120.4856 120.0356 119.4788 120.1771 120.2263 119.5966 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 6 6 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 11 11 3 3 7 7 3 3 15 15 16 16 1 1 3 3 4 4 12 12 4 4 9 9 6 6 17 17 4 4 19 19 7 7 20 20 11 11 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 10 10 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 3 8 2 5 7 11 7 11 10 15 16 10 15 16 1 8 1 8 9 12 9 12 13 19 13 19 1 2 1 2 1 2 9 17 9 17 8 18 8 18 14 20 14 20 7 18 7 18 14 21 14 21 13 22 13 22 12 22 12 -0.0011 -179.9999 -180.0029 0.0009 180.0006 0.0003 -0.0017 179.9981 179.9977 -61.7661 61.7551 -0.0003 118.2359 -118.2428 180.0026 0.0015 0.0009 -180.0003 0.0008 179.9999 -179.999 0.0001 -179.9997 0.0002 0.0001 -180.0 -0.0004 180.0038 -121.8543 58.1499 121.8583 -58.1375 -180.0015 -0.0021 -0.0002 179.9992 0.0004 -179.9998 -179.9987 0.0011 -0.0002 179.9999 179.9989 -0.001 -0.0007 179.9995 -180.0001 0.0001 -0.0003 180.0001 179.9998 0.0003 0.0 -179.9998 -180.0001 0.0001 0.0002 -180.0 -180.0002 -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|-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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,9,8,5,7,4,3,6,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s3;s4;s6;s7s8;s1s2s5;s4;s7;s11;s12s13;s5;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306136 0.000000 2.324641 3.503694 0.000000 3.632558 4.865635 1.395549 0.000000 2.406436 2.429466 1.476172 2.612198 0.000000 1.383955 3.381756 1.383315 2.423202 2.310008 0.000000 4.153858 5.850917 2.406939 1.418290 3.839874 2.774198 0.000000 2.435744 4.665011 2.417944 2.843590 3.635255 1.379816 2.448883 0.000000 3.677560 5.751893 2.767491 2.450162 4.218608 2.377213 1.413836 1.395975 0.000000 1.391565 1.223255 2.313922 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5.526602 4.697033 5.642125 1.777053 0.000000 2.772284 5.103767 3.463838 3.995607 4.536069 2.188069 3.481297 1.092776 2.188243 4.150131 5.429457 4.689366 6.232977 5.924833 5.263210 5.263288 0.000000 4.651336 6.878765 3.925300 3.488558 5.405529 3.400149 2.184359 2.162364 1.096135 5.712080 4.673813 2.719456 4.915296 4.110865 6.013362 6.013404 2.526797 0.000000 4.987147 5.393460 2.766805 2.190055 2.915195 4.152653 3.484305 4.987506 4.690332 4.449025 1.096299 3.938671 2.166029 3.451242 2.838908 2.838776 6.060257 5.635358 0.000000 6.278230 8.176856 4.643474 3.476739 6.095094 4.855904 2.184383 4.117904 2.722785 6.942505 3.939044 1.096666 3.449478 2.167332 6.505993 6.505983 4.838646 2.477124 5.035337 0.000000 7.027149 7.813618 4.678532 3.452440 5.294900 5.886335 3.949400 6.234932 5.386999 6.775950 2.163910 3.437229 1.095634 2.189776 5.243616 5.243500 7.312904 5.991539 2.496123 4.346240 0.000000 7.529535 8.941859 5.372413 3.947411 6.509200 6.152736 3.456386 5.913632 4.666816 7.754833 3.440611 2.165457 2.190771 1.095285 6.680440 6.680372 6.847739 4.811675 4.346709 2.500922 2.512094 0.000000 1.6578487 0.4756027 0.3704405 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5050 NPrTT= 26424 LenC2= 4720 LenP2D= 16700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.34D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -611.495755316999 -611.408271529171 0.087483787828 -611.649721212354 -0.241449683183 -611.645315425090 0.004405787264 -611.703109788517 -0.057794363427 -611.739799328308 -0.036689539791 -611.740177611714 -0.000378283405 -611.740287245273 -0.000109633559 -611.740301314387 -0.000014069114 -611.740304802119 -0.000003487732 -611.740237994997 0.000066807122 -611.740238215690 -0.000000220693 -611.740238191230 0.000000024460 -611.740238363569 -0.000000172339 -611.740238376062 -0.000000012494 -611.740238376641 -0.000000000578 -611.740238376710 -0.000000000069 -611.740238376725 -0.000000000015 -611.740238376740 -0.000000000015 -611.740238377 19 6.098052721807e+02 -3.044299150838e+03 1.013482683140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85535819e+00 7.53639948e-02 -4.30405130e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015158057 -0.012542491 -0.000020439 0.027678755 0.001273643 -0.000026691 0.004935980 -0.002200791 0.000006396 0.002485626 0.007465895 0.000000124 -0.006138966 -0.005935300 -0.000049071 -0.021235550 -0.001334879 -0.000009364 -0.004732460 -0.013243462 -0.000019128 -0.013419545 -0.027008740 0.000005842 0.010364144 -0.012606084 0.000009295 0.015367623 0.032907818 0.000104506 -0.010474945 0.016880606 0.000000211 -0.022428487 0.002630080 0.000000007 0.014229338 0.020797179 -0.000002765 -0.013195830 -0.023016747 0.000014003 0.003204894 0.010345569 -0.001765788 0.003225461 0.010326501 0.001759759 0.003951679 -0.005102364 -0.000003699 -0.004143551 -0.002874709 -0.000000929 0.004788761 0.003867230 -0.000001258 -0.000781614 -0.006008859 0.000001171 -0.002697389 0.005726143 -0.000002748 -0.006141981 -0.000346238 0.000000565 0.032907818 0.010421456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.754864715157 -611.754890000369 -0.000025285212 -611.754780858792 0.000109141577 -611.754941406813 -0.000160548022 -611.754948441452 -0.000007034639 -611.754948634267 -0.000000192815 -611.754948665893 -0.000000031626 -611.754948673462 -0.000000007569 -611.754948673628 -0.000000000166 -611.754948673658 -0.000000000031 -611.754948673669 -0.000000000011 -611.754948674 11 6.087956285396e+02 -3.012919215777e+03 9.984638733900e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827671 -18.780163 -10.047123 -9.979473 -9.944459 -9.937845 -9.934920 -9.932604 -9.928325 -9.927046 -9.922086 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0.801813 0.847473 0.864618 0.884792 0.924739 0.931672 0.940551 0.958358 0.982688 0.988098 0.993011 1.071256 1.075273 1.120153 1.143837 1.162854 1.181001 1.199930 1.238910 1.291430 1.351727 1.410065 1.449241 1.651765 1.735395 22.247508 22.418712 22.456012 22.552394 22.558976 22.582253 22.601595 22.658330 22.676366 22.723776 22.749901 22.789132 41.503646 41.527528 29.115198 29.116589 15.956879 15.953663 15.954874 15.953433 15.952178 15.953771 15.954474 15.954827 15.955521 15.954512 15.954341 15.955952 2.470745 2.748806 1.535138 1.597454 1.553481 1.630545 1.716137 1.737251 1.577909 1.649992 1.411871 1.796105 1.434236 1.321617 1.389976 1.120108 1.488324 1.531464 1.543652 1.409025 1.413132 1.984593 1.474438 1.105523 1.396796 2.108865 1.471916 1.694369 1.499866 1.412686 1.275313 2.422166 1.365515 1.422589 1.463582 2.017465 1.673848 1.482234 1.732100 1.961850 1.571015 1.423236 1.358781 1.510629 1.769463 1.359510 1.377933 1.257199 1.304392 2.034297 1.216235 1.623903 1.306023 1.343572 1.159362 1.368974 1.354838 1.266850 1.706567 1.378257 1.264749 2.052102 1.318099 2.101354 1.343600 1.853149 1.771885 1.364571 1.675531 1.868917 1.865394 1.401755 1.917329 1.462091 1.286106 1.764980 2.141069 2.259223 1.512048 2.420386 2.210155 1.512844 1.973684 1.432889 2.270340 3.133066 2.144269 1.511500 2.584265 2.189443 1.533791 2.397969 2.210106 2.739041 3.228931 2.699718 2.754453 2.687495 2.098196 2.674559 2.085082 2.356809 2.629239 2.294798 2.568045 2.549344 2.698233 2.875944 2.929265 2.924330 3.009819 2.889732 2.899911 2.930758 2.974464 2.602238 2.630535 2.877636 2.900480 3.075133 2.656245 3.025489 2.759543 2.851747 2.885726 2.872573 5.046525 5.433122 57.410321 57.402258 57.406433 57.404119 57.401827 57.412876 57.398085 57.399264 57.402656 57.397033 57.389259 57.382006 105.847111 105.840874 6.087956285396D+02 PT561.100S 2017-06-13T14:51:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C H H H H H H H H -0.184316 -0.154647 0.085057 0.253682 -0.624699 0.177462 0.445855 -0.370048 -0.452257 0.124974 -0.405762 -0.445796 -0.253553 -0.244900 0.282769 0.282826 0.265881 0.249474 0.244510 0.248532 0.237538 0.237418 0.00000 -9.93784 -9.93492 -9.93260 -9.92832 -9.92705 -9.92209 -9.92111 -9.92070 -9.91929 -1.02884 -0.96691 -0.81398 -0.76552 -0.74694 -0.69946 -0.68804 -0.65654 -0.59049 -0.57535 -0.54749 -0.53863 -0.49163 -0.47749 -0.45107 -0.45074 -0.42939 -0.42211 -0.39798 -0.38775 -0.38463 -0.37843 -0.37362 -0.36556 -0.35336 -0.34149 -0.32863 -0.31696 -0.30935 -0.28651 -0.26476 -0.24503 -0.23048 -0.20435 -0.08937 -0.06448 -0.05128 -0.02249 0.03756 0.04915 0.07338 0.09021 0.10105 0.11290 0.11583 0.11912 0.12554 0.13010 0.14984 0.16142 0.17423 0.18447 0.18482 0.19703 0.21306 0.21945 0.23401 0.24657 0.25433 0.26104 0.26612 0.28482 0.28840 0.28976 0.30441 0.32126 0.32607 0.33043 0.33493 0.34426 0.35238 0.35907 0.36165 0.37101 0.37915 0.38557 0.39549 0.40486 0.40488 0.41272 0.42043 0.42470 0.44280 0.45853 0.47718 0.48754 0.48808 0.50386 0.53367 0.55671 0.56919 0.57120 0.59377 0.61325 0.63205 0.65470 0.69485 0.70700 0.71165 0.72026 0.72629 0.78185 0.79230 0.80181 0.84747 0.86462 0.88479 0.92474 0.93167 0.94055 0.95836 0.98269 0.98810 0.99301 1.07126 1.07527 1.12015 1.14384 1.16285 1.18100 1.19993 1.23891 1.29143 1.35173 1.41006 1.44924 1.65176 1.73539 22.24751 22.41871 22.45601 22.55239 22.55898 22.58225 22.60160 22.65833 22.67637 22.72378 22.74990 22.78913 41.50365 41.52753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82767 -18.78016 -10.04712 -9.97947 -9.94446 -9.93784 -9.93492 -9.93260 -9.92832 -9.92705 -9.92209 -9.92111 -9.92070 -9.91929 -1.02884 -0.96691 -0.81398 -0.76552 -0.74694 -0.69946 -0.68804 -0.65654 -0.59049 -0.57535 -0.54749 -0.53863 -0.49163 -0.47749 -0.45107 -0.45074 -0.42939 -0.42211 -0.39798 -0.38775 -0.38463 -0.37843 -0.37362 -0.36556 -0.35336 -0.34149 -0.32863 -0.31696 -0.30935 -0.28651 -0.26476 -0.24503 -0.23048 -0.20435 -0.08937 -0.06448 -0.05128 -0.02249 0.03756 0.04915 0.07338 0.09021 0.10105 0.11290 0.11583 0.11912 0.12554 0.13010 0.14984 0.16142 0.17423 0.18447 0.18482 0.19703 0.21306 0.21945 0.23401 0.24657 0.25433 0.26104 0.26612 0.28482 0.28840 0.28976 0.30441 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85916 0.96043 0.90291 1.05774 1.10266 1.24041 0.25419 0.26004 0.46699 1.13255 0.85911 0.98400 0.84109 1.09095 1.27619 1.00503 0.21381 0.40183 0.35282 1.17426 0.81390 0.74556 0.41048 0.92165 0.88758 0.81929 -0.07020 -0.03065 0.22548 1.17434 0.81376 0.75076 0.49019 0.91128 0.92036 0.77924 -0.10601 -0.19074 0.20291 1.17418 0.81419 0.72273 0.68576 0.84582 0.91912 0.94895 0.08103 0.16244 0.26063 1.17442 0.81383 0.77108 0.35921 0.74095 0.97580 0.83069 0.01279 -0.06826 0.20929 1.17434 0.81384 0.75409 0.44713 0.92198 0.90814 0.77798 -0.13719 -0.28844 0.21211 1.17433 0.81411 0.74863 0.54723 0.92649 0.92643 0.77932 0.06883 0.13504 0.24191 1.17439 0.81402 0.75274 0.57070 0.92435 0.92895 0.75467 0.16189 0.10941 0.24632 1.17470 0.81388 0.80593 0.28069 0.90894 0.78585 0.71952 0.06916 0.12949 0.15226 1.17436 0.81401 0.75036 0.55443 0.92868 0.92279 0.76702 0.08116 0.14760 0.25587 1.17439 0.81400 0.75312 0.56058 0.91465 0.94323 0.75275 0.07975 0.19020 0.24840 1.17442 0.81412 0.75527 0.53486 0.92429 0.93091 0.74628 0.01718 0.10325 0.24260 1.17440 0.81416 0.75394 0.53270 0.94101 0.90978 0.75622 0.14783 -0.03475 0.24566 0.50132 0.22213 0.50132 0.22212 0.51036 0.22714 0.51458 0.23922 0.51662 0.24424 0.51556 0.24043 0.51558 0.25308 0.51548 0.25269 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 O O C C C C C C C C C C C C H H H H H H H H -0.236998 -0.157397 0.102635 0.253902 -0.614843 0.180197 0.416025 -0.362330 -0.437431 0.159593 -0.396275 -0.431065 -0.243180 -0.240964 0.276550 0.276558 0.262497 0.246208 0.239133 0.244009 0.231345 0.231832 0.00000 -1.88591318e+00 1.95147900e-01 -5.90652534e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7935 0.4960 -0.0002 4.8191 -94.8789 -68.5652 -83.0640 -0.1446 -0.0010 -0.0009 -12.7095 13.6042 -0.8946 -0.1446 -0.0010 -0.0009 -140.4202 -9.5545 -0.0101 -10.5108 -12.7024 -0.0027 17.1510 2.9112 -0.0013 0.0009 -3037.2365 -796.2266 -94.3109 -101.3214 0.0052 -20.4263 0.0148 0.0178 0.0235 -583.9901 -488.1788 -178.4361 0.0044 0.0057 8.0806 0 -611.7549487 6.068E-9 5.035E-4 -9.4492242,10.1143635,-0.6651393,-0.1074923,-0.0007193,-0.0006843 C01 [X(C12H8O2)] -1.8859132 0.1951479 -0.0000591 @ -0.001027583 -0.001910105 -0.000003503 -0.000884800 -0.000192199 -0.000003703 0.000187241 0.000432632 0.000002977 -0.000289175 -0.000461273 -0.000001145 0.000336604 -0.000847323 -0.000008453 0.000643059 -0.000036478 0.000000701 0.000330228 0.000725820 0.000001011 0.000038703 0.000327243 -0.000001058 -0.000443874 -0.000353877 -0.000000312 0.000836856 0.002631051 0.000011719 0.000484865 -0.000065030 -0.000000252 0.000194562 -0.000419655 -0.000000288 -0.000320929 -0.000021785 -0.000000551 -0.000096124 0.000280899 0.000000143 -0.000029502 -0.000127150 -0.000044237 -0.000025939 -0.000129898 0.000046162 0.000020197 0.000058703 0.000000453 0.000110265 0.000065989 0.000000152 -0.000121952 -0.000007590 -0.000000086 -0.000035205 0.000104422 0.000000102 0.000007904 -0.000101572 0.000000270 0.000084598 0.000047177 -0.000000101 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,9,8,5,7,4,3,6,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s3;s4;s6;s7s8;s1s2s5;s4;s7;s11;s12s13;s5;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000078055 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,5,7,4,3,6,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s3;s4;s6;s7s8;s1s2s5;s4;s7;s11;s12s13;s5;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27149.inp" -scrdir="/scratch/" chk=000078055-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 000078055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 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 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 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 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| 0.002639 0.000508 0.007999 0.002229 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.761947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.9047962371 156 368 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,9,8,5,7,4,3,6,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s3;s4;s6;s7s8;s1s2s5;s4;s7;s11;s12s13;s5;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337557 0.000000 2.348617 3.613646 0.000000 3.684683 5.011227 1.426135 0.000000 2.420133 2.522070 1.511244 2.681194 0.000000 1.427539 3.486226 1.395660 2.443543 2.356518 0.000000 4.217242 6.002902 2.462271 1.455736 3.934437 2.794344 0.000000 2.502233 4.782982 2.483886 2.903307 3.727094 1.415840 2.479084 0.000000 3.737128 5.879908 2.829295 2.504999 4.311329 2.396263 1.437617 1.398815 0.000000 1.442347 1.234653 2.396739 3.810616 1.542150 2.313123 4.768328 3.674547 4.686804 0.000000 4.867047 5.741118 2.519556 1.434321 3.224778 3.779070 2.491884 4.336884 3.806434 4.650888 0.000000 5.650333 7.369676 3.769909 2.485874 5.156444 4.228297 1.433977 3.789471 2.503873 6.139224 2.842378 0.000000 6.115669 7.130624 3.783298 2.458521 4.618764 4.900969 2.853856 5.161428 4.291425 6.020496 1.396547 2.451631 0.000000 6.448170 7.850555 4.277130 2.852216 5.432243 5.084743 2.462957 4.941888 3.780729 6.660523 2.455611 1.396326 1.431980 0.000000 3.166062 2.867289 2.208671 3.103227 1.105926 3.131954 4.421039 4.444374 4.932031 2.169767 3.344457 5.526626 4.697127 5.642188 0.000000 3.166128 2.867293 2.208693 3.103200 1.105921 3.132016 4.421040 4.444435 4.932069 2.169819 3.344365 5.526602 4.697033 5.642126 1.777053 0.000000 2.772284 5.103766 3.463837 3.995607 4.536068 2.188069 3.481297 1.092775 2.188243 4.150130 5.429456 4.689365 6.232976 5.924832 5.263210 5.263287 0.000000 4.651337 6.878765 3.925301 3.488558 5.405529 3.400149 2.184359 2.162364 1.096136 5.712080 4.673813 2.719456 4.915296 4.110865 6.013362 6.013405 2.526797 0.000000 4.987147 5.393460 2.766805 2.190054 2.915195 4.152653 3.484305 4.987506 4.690332 4.449025 1.096299 3.938671 2.166029 3.451242 2.838909 2.838776 6.060257 5.635358 0.000000 6.278231 8.176855 4.643474 3.476739 6.095094 4.855904 2.184382 4.117904 2.722785 6.942504 3.939043 1.096665 3.449477 2.167332 6.505992 6.505982 4.838645 2.477125 5.035336 0.000000 7.027149 7.813617 4.678532 3.452440 5.294900 5.886335 3.949400 6.234932 5.387000 6.775949 2.163910 3.437230 1.095634 2.189776 5.243615 5.243499 7.312904 5.991540 2.496122 4.346240 0.000000 7.529536 8.941859 5.372414 3.947411 6.509200 6.152737 3.456387 5.913632 4.666817 7.754833 3.440611 2.165458 2.190772 1.095286 6.680440 6.680372 6.847739 4.811675 4.346708 2.500923 2.512095 0.000000 C12H8O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,9,8,5,7,4,3,6,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s1s3;s4;s6;s7s8;s1s2s5;s4;s7;s11;s12s13;s5;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6578491 0.4756027 0.3704405 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= 5050 NPrTT= 26424 LenC2= 4720 LenP2D= 16700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.34D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -611.528699542403 -611.422450612244 0.106248930159 -611.655408223478 -0.232957611234 -611.645042861876 0.010365361602 -611.720245298795 -0.075202436919 -611.754218171574 -0.033972872779 -611.754705654060 -0.000487482486 -611.754901057178 -0.000195403117 -611.754919840049 -0.000018782871 -611.754922182644 -0.000002342595 -611.754950045900 -0.000027863256 -611.754950002163 0.000000043737 -611.754950231546 -0.000000229383 -611.754950317818 -0.000000086272 -611.754950349115 -0.000000031297 -611.754950350545 -0.000000001431 -611.754950350624 -0.000000000079 -611.754950350635 -0.000000000011 -611.754950350640 -0.000000000005 -611.754950351 19 6.087956472767e+02 -3.012919359702e+03 9.984639658376e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.51D-15 1.45D-09 XBig12= 5.32D+02 1.47D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.51D-15 1.45D-09 XBig12= 1.03D+02 1.58D+00. 66 vectors produced by pass 2 Test12= 7.51D-15 1.45D-09 XBig12= 6.99D-01 1.10D-01. 66 vectors produced by pass 3 Test12= 7.51D-15 1.45D-09 XBig12= 4.62D-04 3.24D-03. 51 vectors produced by pass 4 Test12= 7.51D-15 1.45D-09 XBig12= 1.28D-07 3.04D-05. 12 vectors produced by pass 5 Test12= 7.51D-15 1.45D-09 XBig12= 1.42D-11 3.89D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.45D-09 XBig12= 3.04D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.813 6.012 145.470 0.002 -0.005 55.278 411.617 25.778 329.537 0.003 -0.013 84.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.300S 2017-06-13T14:55:31.000+02:00 -18.82767 -18.78016 -10.04712 -9.97947 -9.94446 -9.93784 -9.93492 -9.93260 -9.92832 -9.92705 -9.92209 -9.92111 -9.92070 -9.91929 -1.02884 -0.96691 -0.81398 -0.76552 -0.74693 -0.69946 -0.68804 -0.65654 -0.59048 -0.57535 -0.54749 -0.53863 -0.49163 -0.47749 -0.45107 -0.45074 -0.42939 -0.42211 -0.39798 -0.38775 -0.38463 -0.37843 -0.37362 -0.36555 -0.35336 -0.34149 -0.32863 -0.31696 -0.30935 -0.28651 -0.26476 -0.24503 -0.23048 -0.20435 -0.08937 -0.06448 -0.05128 -0.02249 0.03756 0.04915 0.07338 0.09021 0.10105 0.11290 0.11583 0.11913 0.12554 0.13010 0.14984 0.16142 0.17423 0.18447 0.18482 0.19703 0.21306 0.21945 0.23401 0.24658 0.25433 0.26104 0.26613 0.28482 0.28841 0.28977 0.30442 0.32126 0.32607 0.33043 0.33494 0.34426 0.35238 0.35907 0.36166 0.37101 0.37915 0.38558 0.39549 0.40487 0.40488 0.41272 0.42043 0.42470 0.44280 0.45853 0.47719 0.48754 0.48808 0.50386 0.53368 0.55671 0.56919 0.57121 0.59377 0.61325 0.63205 0.65470 0.69485 0.70700 0.71165 0.72026 0.72628 0.78184 0.79230 0.80181 0.84747 0.86461 0.88479 0.92474 0.93167 0.94055 0.95836 0.98269 0.98810 0.99301 1.07126 1.07528 1.12015 1.14384 1.16285 1.18100 1.19993 1.23891 1.29143 1.35172 1.41007 1.44924 1.65178 1.73540 22.24751 22.41871 22.45601 22.55239 22.55898 22.58225 22.60160 22.65833 22.67637 22.72378 22.74990 22.78913 41.50365 41.52753 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 O O C C C C C C C C C C C C H H H H H H H H -0.237004 -0.157398 0.102647 0.253914 -0.614832 0.180189 0.416030 -0.362298 -0.437433 0.159585 -0.396317 -0.431062 -0.243179 -0.240970 0.276543 0.276550 0.262494 0.246211 0.239138 0.244013 0.231345 0.231834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.237004 -0.157398 0.102647 0.253914 -0.061739 0.180189 0.416030 -0.099804 -0.191222 0.159585 -0.157179 -0.187049 -0.011834 -0.009136 0.00000 -1.88279855e+00 -2.23215297e-01 5.88067104e-05 2.01812532e+02 6.01153840e+00 1.45470077e+02 1.89193309e-03 -5.00184347e-03 5.52784566e+01 -4.9325 0.0004 0.0006 0.0007 1.6042 8.2284 82.5490 141.9142 164.3395 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 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 82.5116 141.9116 164.3369 189.9046 226.2981 317.8470 376.7984 400.4349 414.2575 499.4014 500.3375 515.7161 542.7000 543.0380 578.4118 632.1715 659.2373 728.8099 737.1977 759.4542 779.0356 794.8315 823.8965 857.6774 878.8948 928.6183 939.5147 953.9900 972.8570 993.8925 1019.7018 1032.7730 1074.5874 1134.0280 1144.2897 1168.3810 1177.7492 1217.4406 1238.8944 1251.3167 1277.7790 1380.6100 1402.1786 1416.6153 1426.5378 1449.1169 1452.9460 1530.8239 1589.5969 1602.7817 1640.4498 1732.2387 3005.3477 3055.2139 3122.4827 3127.7929 3137.0930 3144.7466 3163.4425 3181.1371 6.0181 4.2044 4.4097 6.1760 2.9593 5.4210 8.3999 6.0925 3.0452 6.3826 2.4506 3.3854 4.9745 3.4714 8.0321 6.9443 3.5712 6.8940 6.0964 1.2975 2.9794 7.2341 1.3944 4.2907 1.6082 7.6511 2.4051 1.3406 1.4094 1.3439 3.2080 2.9666 3.3164 1.1538 1.2852 1.6380 1.1931 1.8537 1.7729 2.4328 1.7695 2.4498 3.7125 1.5219 2.2878 3.0263 2.6939 4.8730 6.7251 7.5050 7.2870 12.8453 1.0609 1.1000 1.0858 1.0889 1.0898 1.0950 1.1004 1.0961 0.0241 0.0499 0.0702 0.1312 0.0893 0.3227 0.7027 0.5756 0.3079 0.9379 0.3615 0.5305 0.8632 0.6031 1.5833 1.6351 0.9144 2.1575 1.9521 0.4409 1.0654 2.6927 0.5577 1.8596 0.7319 3.8873 1.2508 0.7188 0.7859 0.7821 1.9653 1.8643 2.2563 0.8742 0.9915 1.3174 0.9750 1.6187 1.6032 2.2443 1.7022 2.7512 4.3005 1.7994 2.7430 3.7442 3.3507 6.7282 10.0120 11.3592 11.5538 22.7096 5.6456 6.0496 6.2373 6.2764 6.3189 6.3804 6.4883 6.5352 1.4851 0.6453 3.1795 0.2833 13.9393 0.3910 1.6172 1.4065 4.8544 0.3522 7.4814 1.6377 8.3271 0.3155 1.1141 7.8533 0.0023 8.3544 2.6738 38.0017 19.4994 96.8988 84.5389 3.6642 5.0360 147.1814 2.8289 0.3840 2.2331 0.1028 36.7382 49.8810 52.8638 0.8286 0.3180 23.4411 4.8097 45.1224 18.4990 45.8852 5.2493 18.4040 9.2176 9.5458 8.7787 1.0614 31.3249 29.7117 43.7022 1.8984 15.4948 453.2393 6.6741 1.1060 3.6900 0.7803 6.6021 30.7174 28.6280 3.8034 8 8 6 6 6 6 6 6 6 6 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