Gaussian 09 GINC-KIMIK2068 CBGUSER 000291133 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.14449999999994 0 1 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:23NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s8;s7;s7;s9s10;s4s11;s4s12;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23056.inp" -scrdir="/scratch/" chk=000291133.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 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 R25 1 1 1 2 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 2 5 7 3 6 14 15 6 8 9 11 12 10 16 13 17 13 18 14 19 15 20 21 22 23 1.3984 1.4214 1.4315 1.2742 1.4253 1.3567 1.3609 1.438 1.4047 1.4043 1.4046 1.4084 1.386 1.0905 1.3853 1.09 1.4196 1.0919 1.4042 1.0899 1.4004 1.0922 1.0903 1.0977 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 2 14 1 1 6 3 3 5 1 1 11 5 5 10 6 6 13 8 8 13 7 7 14 7 7 15 9 9 10 4 4 11 4 4 12 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 7 7 3 6 15 6 8 8 5 9 9 11 12 12 10 16 16 13 17 17 13 18 18 14 19 19 15 20 20 10 21 21 11 22 22 12 23 23 107.8255 122.0071 130.1674 111.3262 109.4586 117.851 104.3064 135.0049 120.6887 107.0833 131.7413 121.1754 120.8609 119.6646 119.4745 117.1802 120.8876 121.9322 117.2619 120.1622 122.5759 122.1368 119.4974 118.3658 118.1324 121.9538 119.9138 118.2236 121.1788 120.5976 121.557 119.8938 118.5493 123.2143 116.0922 120.6934 123.1041 115.9739 120.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 2 2 7 7 2 2 5 5 1 2 2 15 15 14 14 1 1 8 8 1 1 6 6 3 3 5 5 1 1 12 12 1 1 11 11 5 5 16 16 6 6 17 17 8 8 18 18 7 7 19 19 7 7 20 20 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 5 5 5 5 7 7 7 7 3 6 6 14 14 15 15 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 3 3 6 8 6 8 11 12 11 12 6 5 9 11 22 12 23 3 9 3 9 10 16 10 16 13 17 13 17 14 19 14 19 15 20 15 20 13 18 13 18 10 21 10 21 9 21 9 21 4 22 4 22 4 23 4 23 0.0016 179.9971 -0.0018 -179.9993 -179.9969 0.0057 -179.9758 0.0225 0.0186 -179.9831 -0.0006 -0.0006 -179.9989 -0.0011 179.9962 -0.0013 179.9986 0.0014 -180.0 179.9994 -0.0021 -179.9986 0.0018 0.0042 -179.9953 179.9974 -0.0008 -0.0008 -179.999 179.9975 -0.0047 -0.0007 179.9971 -179.9997 -0.002 -0.0014 179.9963 -0.0038 179.9956 179.9958 -0.0048 0.0013 -179.9995 179.9995 -0.0013 0.001 -179.9982 -179.9984 0.0024 0.0021 -179.995 -179.9958 0.0071 0.0026 -179.9973 -179.9952 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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= 5671 NPrTT= 29742 LenC2= 5235 LenP2D= 18234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.67D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01275 0.01350 0.01579 0.01708 0.01721 0.01777 0.01902 0.01981 0.02008 0.02030 0.02034 0.02046 0.02070 0.02070 0.02103 0.02125 0.02149 0.02164 0.02188 0.02192 0.14075 0.15992 0.16000 0.16000 0.16000 0.16013 0.16025 0.16128 0.16940 0.21985 0.22020 0.22663 0.22807 0.24409 0.24671 0.24980 0.26126 0.31838 0.33905 0.33943 0.34312 0.34605 0.34727 0.34783 0.34793 0.34901 0.37162 0.38211 0.40979 0.41392 0.41817 0.42205 0.43555 0.43940 0.44826 0.46067 0.46924 0.47811 0.50631 0.51597 0.52606 0.53530 0.72349 RFO step: Lambda=-9.78618728D-06. 1 2 3 0.00128953 0.00000203 0.00000000 0.00000134 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.73903 2.64368 2.68983 2.50390 2.66729 2.57769 2.58830 2.71230 2.67816 2.66924 2.67672 2.68321 2.66172 2.06046 2.65528 2.06618 2.69663 2.07003 2.66909 2.05830 2.65988 2.06146 2.06819 2.07108 2.07010 1.90537 2.05169 2.32612 1.88868 1.90171 2.02640 1.81914 2.36730 2.09674 1.90988 2.24119 2.13212 2.13845 2.08169 2.06305 2.04649 2.15416 2.08253 2.04841 2.10036 2.13442 2.13618 2.07070 2.07631 2.06912 2.14166 2.07241 2.07001 2.09748 2.11570 2.10643 2.09398 2.08278 2.16930 2.02293 2.09095 2.16849 2.02047 2.09422 0.00114 3.13904 -0.00075 3.14022 -3.13784 0.00313 -3.13859 0.00183 -0.00179 3.13862 -0.00102 0.00057 -3.13883 0.00022 -3.14149 -0.00017 -3.14148 0.00015 3.13971 -3.14094 -0.00138 -3.13956 0.00241 0.00134 -3.13988 3.13947 -0.00149 0.00032 -3.14064 3.14001 -0.00042 -0.00042 -3.14085 -3.14001 0.00075 0.00046 3.14121 -0.00034 -3.14135 3.14089 -0.00011 0.00070 -3.14133 -3.14154 -0.00038 -0.00070 3.14132 3.14030 -0.00086 0.00008 -3.14140 3.14055 -0.00092 -0.00017 3.14113 -3.14091 0.00038 0.00123 0.00010 0.00005 -0.00149 0.00024 0.00001 -0.00005 -0.00006 0.00038 0.00027 0.00008 0.00018 0.00006 0.00007 0.00015 0.00006 0.00023 0.00004 0.00017 0.00006 0.00023 -0.00004 0.00007 -0.00003 -0.00004 0.00029 -0.00021 -0.00008 -0.00073 0.00096 0.00010 -0.00030 0.00025 0.00005 -0.00022 0.00040 -0.00018 -0.00005 0.00007 -0.00002 0.00012 -0.00020 0.00009 0.00018 -0.00018 0.00000 -0.00014 0.00016 -0.00002 -0.00002 -0.00005 0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00008 -0.00006 0.00000 -0.00003 0.00003 -0.00008 -0.00001 0.00008 -0.00006 -0.00004 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00549 -0.00112 -0.00018 -0.00150 -0.00134 -0.00007 -0.00021 0.00064 0.00077 0.00063 0.00015 0.00020 -0.00051 0.00000 -0.00040 -0.00005 0.00020 0.00006 0.00005 -0.00001 0.00011 -0.00010 0.00004 -0.00002 -0.00003 0.00039 -0.00081 0.00043 -0.00308 0.00321 0.00024 0.00027 0.00029 -0.00057 -0.00079 0.00134 -0.00055 0.00001 0.00038 -0.00039 0.00083 -0.00091 0.00008 0.00070 -0.00105 0.00035 -0.00034 0.00054 -0.00020 0.00007 -0.00031 0.00024 0.00045 -0.00020 -0.00025 -0.00007 0.00045 -0.00038 0.00002 -0.00049 0.00047 -0.00038 -0.00038 0.00076 -0.00272 -0.00202 0.00209 0.00150 0.00124 0.00065 -0.00001 0.00036 0.00090 0.00126 0.00212 -0.00084 -0.00109 0.00002 0.00011 -0.00004 0.00007 -0.00084 -0.00060 -0.00036 -0.00012 0.00084 0.00064 0.00018 -0.00002 0.00029 0.00014 0.00000 -0.00015 0.00031 0.00029 -0.00005 -0.00007 -0.00032 -0.00029 0.00003 0.00006 -0.00013 -0.00030 0.00007 -0.00011 0.00005 0.00015 0.00021 0.00031 0.00001 -0.00009 0.00019 0.00009 0.00003 -0.00007 0.00005 -0.00005 0.00002 -0.00010 -0.00001 -0.00013 0.00555 -0.00115 -0.00018 -0.00150 -0.00138 -0.00008 -0.00022 0.00066 0.00077 0.00063 0.00015 0.00019 -0.00052 -0.00001 -0.00042 -0.00005 0.00019 0.00006 0.00004 -0.00002 0.00010 -0.00010 0.00004 -0.00002 -0.00002 0.00035 -0.00081 0.00047 -0.00307 0.00321 0.00023 0.00030 0.00029 -0.00058 -0.00078 0.00134 -0.00055 0.00002 0.00038 -0.00041 0.00083 -0.00090 0.00007 0.00070 -0.00105 0.00035 -0.00033 0.00053 -0.00020 0.00008 -0.00031 0.00023 0.00046 -0.00021 -0.00025 -0.00007 0.00045 -0.00038 0.00002 -0.00050 0.00048 -0.00038 -0.00039 0.00077 -0.00270 -0.00201 0.00207 0.00149 0.00123 0.00066 0.00000 0.00037 0.00089 0.00126 0.00211 -0.00084 -0.00109 0.00002 0.00011 -0.00004 0.00007 -0.00083 -0.00059 -0.00036 -0.00013 0.00083 0.00064 0.00018 -0.00001 0.00029 0.00013 0.00000 -0.00015 0.00031 0.00029 -0.00005 -0.00007 -0.00032 -0.00029 0.00003 0.00006 -0.00013 -0.00030 0.00006 -0.00012 0.00006 0.00015 0.00021 0.00031 0.00001 -0.00009 0.00018 0.00009 0.00003 -0.00007 0.00005 -0.00005 0.00002 -0.00010 -0.00002 -0.00013 2.74458 2.64253 2.68965 2.50240 2.66591 2.57761 2.58808 2.71297 2.67893 2.66987 2.67687 2.68341 2.66119 2.06046 2.65487 2.06613 2.69682 2.07009 2.66912 2.05828 2.65998 2.06136 2.06823 2.07106 2.07007 1.90571 2.05088 2.32659 1.88561 1.90493 2.02663 1.81944 2.36759 2.09616 1.90910 2.24252 2.13156 2.13847 2.08207 2.06265 2.04732 2.15326 2.08260 2.04911 2.09930 2.13477 2.13585 2.07123 2.07611 2.06920 2.14135 2.07264 2.07046 2.09727 2.11545 2.10636 2.09442 2.08240 2.16932 2.02243 2.09143 2.16811 2.02009 2.09499 -0.00155 3.13703 0.00131 -3.14148 -3.13661 0.00378 -3.13858 0.00219 -0.00090 3.13988 0.00109 -0.00027 -3.13993 0.00024 -3.14137 -0.00021 -3.14141 -0.00068 3.13912 -3.14130 -0.00150 -3.13873 0.00305 0.00152 -3.13989 3.13976 -0.00136 0.00032 -3.14079 3.14032 -0.00013 -0.00047 -3.14092 -3.14033 0.00046 0.00049 3.14128 -0.00047 3.14154 3.14095 -0.00023 0.00075 -3.14118 -3.14133 -0.00007 -0.00070 3.14123 3.14048 -0.00078 0.00011 -3.14147 3.14060 -0.00098 -0.00015 3.14103 -3.14093 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001488 0.000231 0.005571 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.495782e-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 R25 1 1 1 2 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 2 5 7 3 6 14 15 6 8 9 11 12 10 16 13 17 13 18 14 19 15 20 21 22 23 1.4494 1.399 1.4234 1.325 1.4115 1.3641 1.3697 1.4353 1.4172 1.4125 1.4165 1.4199 1.4085 1.0903 1.4051 1.0934 1.427 1.0954 1.4124 1.0892 1.4075 1.0909 1.0944 1.096 1.0954 -DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 5 1 2 14 1 1 6 3 3 5 1 1 11 5 5 10 6 6 13 8 8 13 7 7 14 7 7 15 9 9 10 4 4 11 4 4 12 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 7 7 3 6 15 6 8 8 5 9 9 11 12 12 10 16 16 13 17 17 13 18 18 14 19 19 15 20 20 10 21 21 11 22 22 12 23 23 109.1694 117.5531 133.277 108.2132 108.9601 116.104 104.2291 135.6365 120.1344 109.4281 128.4106 122.1612 122.5239 119.2719 118.2042 117.2552 123.4244 119.3204 117.3653 120.3415 122.2931 122.3942 118.6421 118.9636 118.5519 122.708 118.7401 118.6026 120.1767 121.2207 120.6896 119.976 119.3345 124.292 115.9055 119.8025 124.2454 115.7646 119.99 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 7 2 2 7 7 2 2 5 5 1 2 2 15 15 14 14 1 1 8 8 1 1 6 6 3 3 5 5 1 1 12 12 1 1 11 11 5 5 16 16 6 6 17 17 8 8 18 18 7 7 19 19 7 7 20 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 5 5 5 5 7 7 7 7 3 6 6 14 14 15 15 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 3 3 6 8 6 8 11 12 11 12 6 5 9 11 22 12 23 3 9 3 9 10 16 10 16 13 17 13 17 14 19 14 19 15 20 15 20 13 18 13 18 10 21 10 21 9 21 9 21 4 22 4 22 4 23 4 0.0655 179.8536 -0.0432 -180.0788 -179.7852 0.1792 -179.8277 0.1046 -0.1026 179.8297 -0.0586 0.0324 -179.8419 0.0125 -179.9939 -0.0098 -179.9936 0.0086 179.8923 -179.9626 -0.0789 -179.8834 0.1381 0.0767 -179.9018 179.8784 -0.0856 0.0184 -179.9456 179.9092 -0.0242 -0.0238 -179.9572 -179.9091 0.043 0.0262 179.9783 -0.0196 180.0141 179.9598 -0.0064 0.0399 -179.9849 -179.9969 -0.0217 -0.0403 179.9844 179.9259 -0.0495 0.0044 -179.989 179.9405 -0.0529 -0.0095 179.9736 -179.9611 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.14449999999994 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:23NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s8;s7;s7;s9s10;s4s11;s4s12;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398389 0.000000 2.207955 1.274193 0.000000 4.242965 5.116238 6.303560 0.000000 1.421356 2.278736 2.302891 5.279065 0.000000 2.257918 2.205644 1.425256 6.472161 1.437991 0.000000 1.431458 2.475177 3.553981 2.811561 2.587290 3.671046 0.000000 2.610998 3.672132 3.637329 5.634460 1.404710 2.470403 3.339562 0.000000 3.602908 3.579550 2.582305 7.734063 2.475967 1.404264 4.973169 2.881855 0.000000 3.777286 4.575499 4.170204 7.015371 2.381785 2.771738 4.687007 1.386005 2.447985 0.000000 2.466677 3.753579 4.672088 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AuxInfo=1/0/N:13,10,9,8,11,12,14,15,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:23NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s8;s7;s7;s9s10;s4s11;s4s12;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449434 0.000000 2.248784 1.325007 0.000000 4.283363 5.097306 6.338137 0.000000 1.398976 2.321562 2.323790 5.355710 0.000000 2.237027 2.227821 1.411468 6.508839 1.435290 0.000000 1.423397 2.456746 3.565639 2.860348 2.591017 3.651373 0.000000 2.607784 3.729719 3.658141 5.790202 1.417224 2.472036 3.388256 0.000000 3.594147 3.600721 2.542585 7.809702 2.492697 1.412500 4.976959 2.898811 0.000000 3.788494 4.638869 4.178648 7.197563 2.412629 2.782841 4.749897 1.408520 2.461179 0.000000 2.490067 3.781620 4.738835 2.454896 3.148905 4.484474 1.416461 3.355142 5.639913 4.757017 0.000000 2.453282 2.788516 4.099038 2.454985 3.815834 4.603874 1.419895 4.774963 6.003103 6.104033 2.433831 0.000000 4.179192 4.601081 3.762548 8.091188 2.822579 2.407096 5.405400 2.484727 1.405115 1.426994 5.731348 6.626958 0.000000 3.757524 4.884378 5.978257 1.364052 4.553686 5.859224 2.431812 4.720061 7.046284 6.105366 1.412419 2.762617 7.132055 0.000000 3.730958 4.196048 5.505118 1.369669 5.012796 5.942901 2.431222 5.765897 7.322689 7.153465 2.763200 1.407545 7.833039 2.319643 0.000000 3.018752 4.354015 4.537260 5.295540 2.213542 3.482382 3.342161 1.090350 3.988282 2.162616 2.854898 4.759798 3.460378 4.085401 5.521652 0.000000 4.412268 4.100635 2.846392 8.688449 3.479418 2.179664 5.830270 3.992004 1.093375 3.466077 6.618151 6.721063 2.193485 8.011016 8.088103 5.081625 0.000000 4.730554 5.687893 5.273326 7.749649 3.406442 3.878093 5.532029 2.159401 3.442125 1.095414 5.297479 6.929828 2.179488 6.552870 7.868641 2.467552 4.361500 0.000000 2.784797 4.217256 4.931793 3.413188 2.929227 4.359887 2.204556 2.672729 5.313322 4.007707 1.089204 3.443952 5.150199 2.158875 3.850261 1.929774 6.362058 4.395887 0.000000 2.680902 2.405514 3.710373 3.434070 4.071771 4.529183 2.182500 5.245102 5.938047 6.469278 3.429179 1.090875 6.768878 3.853126 2.182420 5.429916 6.503927 7.393686 4.364481 0.000000 5.271767 5.631052 4.691229 9.158964 3.916566 3.408401 6.496425 3.461299 2.169988 2.182738 6.774530 7.720842 1.094441 8.164320 8.925360 4.340152 2.536186 2.493631 6.131068 7.845251 0.000000 4.658048 5.881660 6.904904 2.089987 5.256174 6.634797 3.428941 5.153233 7.720693 6.468742 2.175959 3.858328 7.630416 1.095970 3.300056 4.333830 8.735047 6.746882 2.480863 4.948593 8.608861 0.000000 4.621865 4.834833 6.159633 2.092934 5.963278 6.770453 3.429607 6.805776 8.173602 8.178645 3.858324 2.173158 8.783550 3.297509 1.095448 6.605427 8.865364 8.927739 4.944656 2.520594 9.877987 4.173657 0.000000 1.5940643 0.3781542 0.3056473 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= 164 164 164 164 164 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 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= 5671 NPrTT= 29742 LenC2= 5219 LenP2D= 18157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -641.871074685672 -641.775273886558 0.095800799114 -642.037646664334 -0.262372777776 -642.053514763696 -0.015868099362 -642.073526473167 -0.020011709471 -642.077217827394 -0.003691354227 -642.077557052454 -0.000339225060 -642.077572563250 -0.000015510796 -642.077577453629 -0.000004890379 -642.077568856491 0.000008597138 -642.077568876311 -0.000000019819 -642.077568982392 -0.000000106081 -642.077569034704 -0.000000052312 -642.077569055199 -0.000000020495 -642.077569056043 -0.000000000844 -642.077569056093 -0.000000000050 -642.077569056099 -0.000000000006 -642.077569056 17 6.394880566995e+02 -3.252202482001e+03 1.090883223950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02273179e+00 -1.31419297e+00 -1.31831790e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012008585 -0.033421389 -0.003439085 -0.056333252 0.025688472 0.002323156 0.053882812 0.003753908 0.000740375 -0.012764417 -0.003895969 -0.000479209 -0.004557381 0.011573591 0.001153473 -0.018833457 -0.003643854 -0.000531566 0.015323103 0.010474359 0.001175683 -0.017482977 -0.001395023 -0.000242453 -0.000614099 0.018264247 0.001903064 0.013080257 -0.008917211 -0.000813293 0.002247743 -0.007990230 -0.000834146 0.000248821 0.010569992 0.001092617 0.008368004 -0.013612443 -0.001355226 -0.001955018 -0.002745294 -0.000250733 -0.003834389 0.000386100 -0.000002131 0.006791635 -0.003769119 -0.000358791 0.002375665 0.001318591 0.000149177 -0.000034277 -0.002439288 -0.000258882 -0.005573353 0.000936600 0.000076164 0.002041590 -0.000797441 -0.000069145 0.003033442 -0.000649245 -0.000035792 0.000758804 0.001170922 0.000133505 0.001822160 -0.000860275 -0.000076761 0.056333252 0.012375231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.085929066969 -642.085954980028 -0.000025913059 -642.085932756187 0.000022223841 -642.085960833046 -0.000028076859 -642.085961848349 -0.000001015303 -642.085961891002 -0.000000042653 -642.085961900867 -0.000000009865 -642.085961901485 -0.000000000618 -642.085961901546 -0.000000000061 -642.085961901548 -0.000000000001 -642.085961902 10 6.390814914047e+02 -3.239014839783e+03 1.084592795503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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 V V V V V V V -14.105050 -14.084424 -14.050666 -14.008446 -9.991036 -9.981662 -9.958648 -9.951390 -9.948299 -9.944367 -9.938496 -9.937498 -9.936567 -9.932878 -9.928047 -1.022361 -0.885405 -0.867833 -0.811751 -0.752238 -0.727281 -0.711789 -0.703437 -0.630734 -0.613600 -0.597930 -0.569712 -0.552724 -0.517594 -0.496516 -0.454353 -0.445949 -0.442361 -0.440955 -0.433028 -0.420780 -0.406458 -0.398699 -0.373939 -0.357243 -0.347487 -0.339869 -0.336420 -0.324809 -0.297092 -0.270172 -0.256233 -0.249551 -0.244298 -0.226710 -0.213063 -0.109229 -0.075309 -0.064657 -0.038489 -0.026531 0.050694 0.057946 0.073214 0.087472 0.094596 0.101453 0.113646 0.125824 0.126855 0.135009 0.141951 0.154011 0.164936 0.180818 0.193859 0.206480 0.208097 0.221412 0.229158 0.235374 0.249756 0.260068 0.261133 0.264699 0.273774 0.288803 0.300488 0.304766 0.315910 0.317584 0.329939 0.334288 0.344424 0.346210 0.351316 0.355426 0.359554 0.369657 0.372745 0.385756 0.387492 0.400907 0.412310 0.414147 0.417999 0.424764 0.425311 0.435400 0.455613 0.477311 0.487618 0.506414 0.528294 0.533741 0.552926 0.570396 0.582813 0.590632 0.600546 0.605325 0.620367 0.627989 0.637596 0.652564 0.656829 0.669588 0.682267 0.697171 0.766760 0.832890 0.849342 0.881776 0.892877 0.905461 0.921425 0.940058 0.959616 0.968962 0.973468 1.035371 1.043152 1.082967 1.099617 1.134263 1.147311 1.178690 1.221004 1.245568 1.313550 1.319920 1.393305 1.433038 1.453821 1.493105 1.526304 22.243614 22.312406 22.498964 22.522519 22.545839 22.557382 22.629901 22.638376 22.661904 22.694959 22.747080 31.377313 31.468081 31.507170 31.541155 22.044016 22.047658 22.045617 22.046651 15.956651 15.953649 15.951671 15.955328 15.955337 15.955123 15.956060 15.955024 15.953588 15.956223 15.953441 1.922505 1.903900 2.023097 1.600331 1.815250 1.810311 1.658728 1.712548 1.870903 1.630621 1.589813 1.698624 1.482288 1.321056 1.613799 1.349322 1.532787 1.233463 1.425966 1.341991 1.293281 1.470089 1.230399 1.084479 1.429567 1.428860 1.143443 1.460935 1.461368 1.874682 1.276463 1.170348 1.359584 2.217243 1.514656 1.902009 1.844117 1.565220 1.420343 1.682566 1.976593 1.424865 2.626839 1.911914 1.902715 1.404029 1.562927 1.475376 1.634114 1.487835 1.656476 1.471144 1.438924 1.329112 1.576292 1.144709 1.509111 1.631174 2.136590 1.425418 1.262804 1.737137 1.281860 1.438334 0.906057 1.419233 1.346783 1.852990 1.365680 1.983650 1.336554 1.558643 1.733619 2.072366 1.396922 1.457028 1.817566 2.025195 2.142476 1.457973 2.106616 2.225389 1.948871 2.466723 2.315917 1.501647 1.531281 2.589610 2.345988 2.165437 2.162474 1.658296 2.270058 1.797852 1.793582 2.498683 2.649924 2.702633 2.442585 3.200123 1.952927 2.297412 2.029790 2.097041 2.109412 2.129162 2.198754 2.340654 2.457764 2.129757 2.555265 2.436783 2.526148 2.844418 2.852823 2.938396 2.891626 2.925181 2.774252 2.815616 2.979767 2.929434 2.741286 2.919793 2.910876 2.576855 2.828259 2.693808 2.819572 3.132166 3.543630 2.984440 3.606898 3.786369 4.113331 3.060689 57.411900 57.408412 57.407469 57.408375 57.402995 57.402246 57.397413 57.396560 57.398252 57.386011 57.382785 80.095720 80.061366 80.067636 80.055062 6.390814914047D+02 PT711S 2018-04-11T15:46:17.000+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 23 N N N N C C C C C C C C C C C H H H H H H H H -0.276408 -0.037132 -0.076715 -0.000768 0.265716 -0.067482 0.459989 -0.236953 -0.279235 -0.246204 -0.253404 -0.304452 -0.206689 -0.351664 -0.328270 0.221861 0.262984 0.235589 0.199454 0.287077 0.239441 0.243818 0.249447 0.00000 -9.98166 -9.95865 -9.95139 -9.94830 -9.94437 -9.93850 -9.93750 -9.93657 -9.93288 -9.92805 -1.02236 -0.88541 -0.86783 -0.81175 -0.75224 -0.72728 -0.71179 -0.70344 -0.63073 -0.61360 -0.59793 -0.56971 -0.55272 -0.51759 -0.49652 -0.45435 -0.44595 -0.44236 -0.44095 -0.43303 -0.42078 -0.40646 -0.39870 -0.37394 -0.35724 -0.34749 -0.33987 -0.33642 -0.32481 -0.29709 -0.27017 -0.25623 -0.24955 -0.24430 -0.22671 -0.21306 -0.10923 -0.07531 -0.06466 -0.03849 -0.02653 0.05069 0.05795 0.07321 0.08747 0.09460 0.10145 0.11365 0.12582 0.12686 0.13501 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15931 0.83081 0.83655 0.76535 0.98818 0.93159 1.12364 0.11089 0.11479 0.41497 1.16042 0.82956 0.94283 0.88516 0.97798 0.86356 0.87637 0.09307 0.13918 0.27867 1.16006 0.82990 0.91493 0.82038 0.88430 1.09531 0.85046 0.00737 0.24825 0.27635 1.15982 0.83029 0.89609 0.74731 1.15217 0.93533 0.81946 0.26875 -0.08257 0.28190 1.17429 0.81401 0.76182 0.31214 0.83274 0.94342 0.83335 -0.02358 -0.13554 0.19513 1.17435 0.81387 0.76929 0.41300 0.94524 0.82893 0.83139 -0.03841 0.08056 0.23320 1.17438 0.81415 0.77087 0.27776 0.81709 0.95632 0.80437 -0.07696 -0.16939 0.19161 1.17434 0.81411 0.75198 0.50771 0.93495 0.90172 0.79189 0.06530 0.07486 0.24916 1.17439 0.81409 0.75679 0.53569 0.92164 0.94038 0.74944 0.09331 0.07426 0.21970 1.17443 0.81412 0.75721 0.54325 0.90857 0.94122 0.74607 -0.02037 0.12049 0.23726 1.17432 0.81407 0.75121 0.52469 0.93608 0.91307 0.79017 0.03735 0.07402 0.25688 1.17433 0.81406 0.75198 0.56161 0.91178 0.95283 0.76836 -0.04066 0.17834 0.22805 1.17441 0.81418 0.75528 0.53224 0.93964 0.90468 0.76216 0.12264 -0.03219 0.24373 1.17443 0.81414 0.76775 0.50874 0.89565 0.93669 0.74767 0.14877 0.12378 0.21883 1.17444 0.81413 0.76797 0.50987 0.94373 0.89091 0.74409 0.16057 0.10109 0.22306 0.51734 0.25176 0.51041 0.22804 0.51447 0.25302 0.51735 0.26682 0.50749 0.20110 0.51429 0.24711 0.51572 0.24175 0.51552 0.23612 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 N N N N C C C C C C C C C C C H H H H H H H H -0.276074 -0.046811 -0.087304 -0.008539 0.292228 -0.051416 0.439799 -0.266003 -0.279708 -0.222255 -0.271849 -0.300674 -0.216768 -0.336440 -0.329864 0.230897 0.261553 0.232516 0.215825 0.291410 0.238596 0.242529 0.248354 0.00000 1.14576381e+00 -1.33622295e+00 -1.33889330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9122 -3.3963 -0.3403 4.4869 -88.1503 -83.3456 -90.5344 -9.2101 -0.7347 0.5100 -0.8068 3.9978 -3.1910 -9.2101 -0.7347 0.5100 143.5932 -34.3455 -13.8280 -14.3485 18.4154 -2.3366 -1.5661 7.2380 -10.3052 -1.8783 -3774.0286 -907.3687 -107.3333 -133.8938 -15.0356 -15.6878 -39.6957 -6.4200 -45.5816 -666.8569 -675.1183 -184.3237 1.0235 -9.4930 18.0921 0 -642.0859619 9.273E-9 4.407E-4 -0.5998414,2.9722742,-2.3724329,-6.8475066,-0.5461949,0.3791694 C01 [X(C11H8N4)] 1.1457638 -1.336223 -0.1338893 @ 0.000340769 -0.001028674 -0.000013810 0.001234777 0.002120862 0.000090900 -0.002051455 -0.000851047 -0.000048205 0.000091330 0.000046239 0.000006937 -0.000251345 -0.000062353 -0.000080009 0.000332090 0.000472337 0.000065222 0.000103064 0.000049159 0.000035674 0.000401848 -0.000221440 -0.000036531 0.000067142 -0.000382044 -0.000038951 -0.000182591 -0.000325239 -0.000029269 0.000064459 -0.000064569 0.000001427 0.000119189 0.000125407 -0.000001819 0.000211679 0.000163939 0.000011823 -0.000160990 -0.000071135 0.000009790 -0.000324529 0.000046709 -0.000019010 -0.000151804 0.000038534 0.000020902 -0.000023265 0.000104403 -0.000007703 0.000092677 -0.000016702 0.000028997 0.000083347 -0.000006577 0.000014580 -0.000025661 -0.000029241 -0.000019519 0.000048912 -0.000080106 0.000001388 -0.000019741 0.000034622 0.000018517 0.000000099 -0.000063083 -0.000011331 188.14449999999994 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:23NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s8;s7;s7;s9s10;s4s11;s4s12;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000291133 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:23NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s8;s7;s7;s9s10;s4s11;s4s12;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23487.inp" -scrdir="/scratch/" chk=000291133-Freq.chk nprocshared=4 mem=3GB #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 000291133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 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| 0.002084 0.000438 0.012785 0.003980 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.548767e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.2546010681 166 392 166 51 51 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 0 188.14449999999994 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:23NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s8;s7;s7;s9s10;s4s11;s4s12;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449434 0.000000 2.248784 1.325007 0.000000 4.283363 5.097307 6.338137 0.000000 1.398976 2.321561 2.323789 5.355710 0.000000 2.237028 2.227821 1.411468 6.508840 1.435290 0.000000 1.423397 2.456746 3.565638 2.860349 2.591016 3.651373 0.000000 2.607784 3.729718 3.658141 5.790202 1.417224 2.472036 3.388255 0.000000 3.594147 3.600721 2.542585 7.809702 2.492698 1.412500 4.976959 2.898812 0.000000 3.788494 4.638868 4.178647 7.197563 2.412629 2.782841 4.749896 1.408520 2.461179 0.000000 2.490067 3.781620 4.738835 2.454896 3.148905 4.484474 1.416461 3.355142 5.639913 4.757017 0.000000 2.453282 2.788517 4.099038 2.454985 3.815834 4.603875 1.419896 4.774963 6.003103 6.104033 2.433831 0.000000 4.179193 4.601081 3.762548 8.091189 2.822580 2.407096 5.405400 2.484728 1.405115 1.426994 5.731349 6.626959 0.000000 3.757524 4.884378 5.978257 1.364052 4.553686 5.859225 2.431813 4.720061 7.046285 6.105366 1.412419 2.762616 7.132055 0.000000 3.730957 4.196048 5.505118 1.369669 5.012796 5.942901 2.431222 5.765897 7.322689 7.153465 2.763200 1.407545 7.833039 2.319642 0.000000 3.018752 4.354015 4.537260 5.295540 2.213542 3.482381 3.342160 1.090349 3.988282 2.162617 2.854898 4.759798 3.460378 4.085401 5.521651 0.000000 4.412268 4.100635 2.846392 8.688450 3.479418 2.179663 5.830269 3.992004 1.093374 3.466076 6.618151 6.721063 2.193485 8.011016 8.088103 5.081625 0.000000 4.730555 5.687892 5.273325 7.749649 3.406442 3.878092 5.532028 2.159401 3.442125 1.095414 5.297479 6.929828 2.179488 6.552870 7.868641 2.467552 4.361500 0.000000 2.784797 4.217255 4.931792 3.413188 2.929226 4.359887 2.204556 2.672728 5.313322 4.007706 1.089204 3.443951 5.150199 2.158876 3.850261 1.929773 6.362058 4.395887 0.000000 2.680901 2.405515 3.710373 3.434071 4.071770 4.529183 2.182500 5.245102 5.938047 6.469278 3.429179 1.090875 6.768878 3.853126 2.182421 5.429916 6.503927 7.393685 4.364480 0.000000 5.271768 5.631052 4.691229 9.158965 3.916567 3.408401 6.496425 3.461300 2.169988 2.182738 6.774531 7.720843 1.094441 8.164321 8.925360 4.340153 2.536186 2.493631 6.131067 7.845252 0.000000 4.658047 5.881659 6.904903 2.089987 5.256173 6.634797 3.428941 5.153232 7.720693 6.468742 2.175958 3.858327 7.630416 1.095970 3.300055 4.333830 8.735046 6.746881 2.480863 4.948593 8.608861 0.000000 4.621864 4.834833 6.159632 2.092935 5.963278 6.770453 3.429607 6.805776 8.173602 8.178644 3.858324 2.173157 8.783550 3.297509 1.095448 6.605426 8.865363 8.927739 4.944656 2.520593 9.877986 4.173657 0.000000 C11H8N4 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 0 188.14449999999994 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,7,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:23NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s8;s7;s7;s9s10;s4s11;s4s12;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5940647 0.3781541 0.3056473 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= 5671 NPrTT= 29742 LenC2= 5219 LenP2D= 18157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -641.879717898214 -641.742838743595 0.136879154619 -642.047274307035 -0.304435563439 -642.065491174040 -0.018216867006 -642.081437211655 -0.015946037615 -642.085685890589 -0.004248678933 -642.086070715639 -0.000384825050 -642.086091371304 -0.000020655666 -642.086098027571 -0.000006656266 -642.086010442544 0.000087585027 -642.086010148892 0.000000293652 -642.086010613528 -0.000000464636 -642.086010635280 -0.000000021752 -642.086010654869 -0.000000019589 -642.086010656311 -0.000000001441 -642.086010656368 -0.000000000057 -642.086010656374 -0.000000000006 -642.086010656371 0.000000000003 -642.086010656 18 6.390811099830e+02 -3.239013904437e+03 1.084592182729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 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= 8.15D-15 1.39D-09 XBig12= 6.17D+02 1.51D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.15D-15 1.39D-09 XBig12= 2.17D+02 4.00D+00. 69 vectors produced by pass 2 Test12= 8.15D-15 1.39D-09 XBig12= 1.22D+00 1.29D-01. 69 vectors produced by pass 3 Test12= 8.15D-15 1.39D-09 XBig12= 1.74D-03 5.43D-03. 61 vectors produced by pass 4 Test12= 8.15D-15 1.39D-09 XBig12= 5.04D-07 9.93D-05. 16 vectors produced by pass 5 Test12= 8.15D-15 1.39D-09 XBig12= 2.02D-11 4.17D-07. 2 vectors produced by pass 6 Test12= 8.15D-15 1.39D-09 XBig12= 1.89D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.565 -4.709 152.909 -0.042 -0.024 55.157 459.368 -4.612 370.291 -0.134 -0.073 83.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.300S 2018-04-11T15:50:33.000+02:00 -14.10505 -14.08443 -14.05067 -14.00845 -9.99105 -9.98168 -9.95866 -9.95140 -9.94831 -9.94438 -9.93851 -9.93751 -9.93658 -9.93289 -9.92805 -1.02237 -0.88541 -0.86784 -0.81176 -0.75224 -0.72729 -0.71179 -0.70344 -0.63074 -0.61361 -0.59794 -0.56972 -0.55273 -0.51760 -0.49652 -0.45436 -0.44595 -0.44237 -0.44096 -0.43303 -0.42079 -0.40646 -0.39870 -0.37395 -0.35725 -0.34749 -0.33988 -0.33642 -0.32481 -0.29710 -0.27018 -0.25624 -0.24955 -0.24430 -0.22671 -0.21307 -0.10923 -0.07532 -0.06467 -0.03850 -0.02654 0.05068 0.05793 0.07321 0.08747 0.09457 0.10144 0.11363 0.12581 0.12684 0.13500 0.14194 0.15399 0.16492 0.18079 0.19384 0.20646 0.20807 0.22140 0.22912 0.23521 0.24972 0.25990 0.26112 0.26470 0.27375 0.28875 0.30045 0.30477 0.31589 0.31759 0.32992 0.33426 0.34438 0.34619 0.35129 0.35536 0.35953 0.36957 0.37271 0.38572 0.38748 0.40084 0.41225 0.41411 0.41796 0.42475 0.42529 0.43540 0.45560 0.47731 0.48761 0.50641 0.52832 0.53374 0.55292 0.57038 0.58279 0.59066 0.60054 0.60533 0.62042 0.62798 0.63758 0.65264 0.65677 0.66959 0.68225 0.69721 0.76676 0.83289 0.84932 0.88177 0.89288 0.90542 0.92142 0.94004 0.95960 0.96894 0.97347 1.03539 1.04311 1.08288 1.09959 1.13422 1.14730 1.17867 1.22101 1.24556 1.31353 1.31989 1.39327 1.43303 1.45381 1.49310 1.52630 22.24360 22.31239 22.49895 22.52251 22.54583 22.55737 22.62989 22.63836 22.66189 22.69495 22.74706 31.37731 31.46808 31.50716 31.54115 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 N N N N C C C C C C C C C C C H H H H H H H H -0.275963 -0.046775 -0.087291 -0.008435 0.292024 -0.051466 0.439645 -0.265897 -0.279728 -0.222274 -0.271711 -0.300668 -0.216750 -0.336552 -0.329985 0.230913 0.261555 0.232545 0.215850 0.291455 0.238597 0.242546 0.248363 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 15 N N N N C C C C C C C C C C C -0.275963 -0.046775 -0.087291 -0.008435 0.292024 -0.051466 0.439645 -0.034984 -0.018172 0.010271 -0.055861 -0.009213 0.021847 -0.094006 -0.081622 0.00000 -1.17870561e+00 1.31414864e+00 -1.12638589e-03 2.33565409e+02 -4.70897321e+00 1.52908681e+02 -4.24721827e-02 -2.36313634e-02 5.51572670e+01 -38.8875 -0.0010 -0.0009 0.0005 7.2352 10.9781 14.1298 73.4245 141.4882 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 -38.6513 73.4125 141.4882 187.0903 221.1728 290.7243 318.3876 333.9157 370.1119 422.3792 477.9112 529.0342 553.4015 579.5373 611.2939 634.2652 659.0729 694.2656 735.5864 753.1049 758.6888 769.4334 813.6958 853.0091 869.9882 876.0918 893.1610 948.0684 955.9903 960.8165 984.4395 984.5459 988.7277 1016.7801 1056.4243 1093.5914 1118.4166 1155.7251 1183.5635 1219.3255 1226.4021 1252.8649 1288.7185 1312.4465 1336.6077 1374.6441 1407.7406 1418.9712 1443.8915 1466.8482 1480.9689 1557.4440 1580.8119 1589.4922 1620.1646 3135.9545 3143.1453 3143.5309 3161.2378 3182.1757 3195.0510 3201.4495 3218.0152 3.8578 5.3581 5.6113 5.4271 5.9759 6.0850 7.1483 6.2712 2.5094 2.8625 7.3740 3.4049 8.0966 3.7243 7.2461 6.9640 6.9982 7.0359 3.0142 3.2384 1.5593 6.1129 1.5483 1.4320 1.2774 8.7460 8.7376 1.3867 1.4017 6.8167 1.4894 5.0095 1.3223 2.1889 2.0896 1.5279 1.9166 2.0166 1.5216 2.6260 1.3733 6.7917 1.6229 5.3535 1.4269 2.9765 2.4024 2.9208 4.1832 2.5336 2.8158 7.4689 5.7424 7.2408 7.5953 1.0902 1.0878 1.0917 1.0915 1.0978 1.0963 1.0950 1.0913 0.0034 0.0170 0.0662 0.1119 0.1722 0.3030 0.4269 0.4120 0.2025 0.3009 0.9923 0.5615 1.4609 0.7370 1.5953 1.6506 1.7910 1.9981 0.9609 1.0822 0.5288 2.1322 0.6040 0.6139 0.5696 3.9551 4.1068 0.7344 0.7548 3.7077 0.8504 2.8610 0.7616 1.3333 1.3740 1.0766 1.4125 1.5870 1.2559 2.3003 1.2170 6.2811 1.5880 5.4331 1.5019 3.3139 2.8051 3.4650 5.1384 3.2118 3.6386 10.6741 8.4549 10.7784 11.7466 6.3168 6.3317 6.3562 6.4269 6.5496 6.5936 6.6123 6.6586 0.7095 0.2832 1.1444 5.2154 0.1035 0.6509 0.7492 1.0118 0.0062 6.3044 3.2042 10.5770 3.0720 7.2032 10.0088 11.2708 0.1082 12.1409 0.0253 20.8405 58.0753 32.1266 76.2964 0.7793 10.9024 117.1704 20.8997 0.9241 1.2293 6.9946 1.9726 11.4823 0.0411 10.1748 4.5725 2.5533 0.1152 0.9729 32.6479 4.1457 3.2173 57.5441 10.5582 3.0468 2.2914 30.8038 3.3441 24.1326 55.9480 1.8908 123.3385 9.3826 236.9311 22.2124 8.2496 22.8792 8.4351 13.5007 12.6465 14.1482 3.8572 0.7371 9.8311 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 0.23 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 -0.23 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 0.00 0.46 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.36 0.00 0.00 -0.38 0.00 0.00 -0.23 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.23 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.25 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 -0.42 0.00 0.00 0.42 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 0.23 0.00 -0.17 0.00 -0.08 -0.15 0.00 -0.10 -0.06 0.00 -0.11 0.19 0.00 0.06 -0.09 0.00 -0.02 -0.01 0.00 -0.02 -0.12 0.00 0.18 -0.06 0.00 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