Gaussian 09 GINC-KIMIK2069 CBGUSER 000257953 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,12,10,11,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1;s5;s5;s4;s1;s6s8;s7s8;s9;s12;s13;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25226.inp" -scrdir="/scratch/" chk=000257953.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 000257953 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 5 9 4 4 8 6 7 10 15 11 16 10 11 12 17 18 19 20 13 21 14 22 23 24 25 1.359 1.4717 1.2219 1.2227 1.4652 1.4182 1.4073 1.3822 1.0897 1.3914 1.0855 1.4137 1.4056 1.4939 1.1052 1.1052 1.0969 1.0971 1.3359 1.0942 1.4894 1.0921 1.1002 1.1002 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 3 1 1 6 5 5 10 5 5 11 4 4 10 1 1 1 12 12 17 6 6 8 7 7 8 9 9 13 12 12 14 13 13 13 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 3 8 8 6 7 7 10 15 15 11 16 16 10 11 11 12 17 18 17 18 18 8 19 19 8 20 20 13 21 21 14 22 22 23 24 25 24 25 25 118.7433 124.3817 117.8807 117.7376 112.7783 125.5254 121.6962 118.9951 119.1931 121.8119 118.6916 121.5802 119.7282 119.4558 119.6362 120.9081 103.0096 108.1191 108.119 112.9695 112.9659 111.1216 119.6999 121.0721 119.228 120.0091 120.6116 119.3793 122.9556 114.1186 122.9258 123.3429 121.9961 114.661 111.0496 111.0471 113.2258 107.155 107.0272 107.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 5 2 2 3 3 1 1 7 7 1 1 6 6 5 5 15 15 5 5 16 16 4 4 11 11 4 4 10 10 1 1 17 17 18 18 9 9 21 21 12 12 12 22 22 22 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 5 5 9 9 9 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 7 12 17 18 10 11 10 11 10 15 10 15 11 16 11 16 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 13 21 13 21 13 21 14 22 14 22 23 24 25 23 24 25 -179.9967 0.0024 179.9911 -60.2059 60.1921 0.0156 -179.9838 -179.9844 0.0162 179.9929 -0.0072 -0.0063 179.9936 -179.9925 0.0099 0.0066 -179.9911 0.0003 179.9994 -179.9996 -0.0005 -0.0009 179.9996 179.9968 -0.0027 -179.9941 0.0068 0.0053 -179.9938 179.9944 -0.0061 -0.005 179.9946 179.9978 0.0012 63.6001 -116.3965 -63.6062 116.3972 -179.9977 -0.0025 -0.0014 179.9939 120.4488 -120.425 0.0119 -59.5468 59.5794 -179.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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 25 25 25 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= 29247 LenC2= 4906 LenP2D= 16591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.38D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00743 0.00802 0.00830 0.00906 0.01633 0.01738 0.01747 0.01925 0.01974 0.02040 0.02060 0.02101 0.02108 0.02134 0.02179 0.02232 0.02935 0.06688 0.07075 0.07216 0.07338 0.09779 0.11178 0.13656 0.14923 0.15661 0.16000 0.16000 0.16000 0.16000 0.16006 0.16039 0.16126 0.18312 0.21959 0.22005 0.22034 0.23141 0.23421 0.24632 0.25000 0.25009 0.25932 0.27595 0.30991 0.32436 0.33114 0.33198 0.33579 0.33656 0.33703 0.33912 0.34019 0.34044 0.34473 0.34564 0.34864 0.35350 0.36945 0.40687 0.41818 0.42050 0.44429 0.45915 0.46810 0.51121 0.57321 0.62512 0.94381 RFO step: Lambda=-1.80965445D-06. 1 2 3 0.00258487 0.00000345 0.00000000 0.00000224 0.00000004 0.00000004 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 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 2.62655 2.79826 2.44666 2.44748 2.78403 2.68735 2.68736 2.64654 2.06643 2.65836 2.06543 2.67769 2.66732 2.85908 2.09742 2.09732 2.06497 2.06561 2.56290 2.07394 2.85511 2.08297 2.09224 2.09222 2.08558 2.06537 2.15938 2.06106 2.06274 2.00981 2.17243 2.10095 2.09671 2.06811 2.11836 2.08607 2.11541 2.08171 2.08116 2.08044 2.12158 1.85847 1.90162 1.90132 1.95343 1.95304 1.89467 2.07666 2.12300 2.08353 2.08440 2.11871 2.08007 2.16816 2.00605 2.10897 2.17651 2.08085 2.02582 1.93899 1.93839 1.94493 1.86248 1.88798 1.88804 -3.13517 0.00578 3.13560 -1.03775 1.02640 -0.00038 3.14140 -3.14159 0.00020 3.13996 -0.00053 -0.00102 -3.14151 -3.14021 0.00156 0.00071 -3.14071 0.00048 -3.14074 3.14094 -0.00029 0.00013 -3.14132 3.14155 0.00010 -3.14103 0.00021 0.00037 -3.14158 3.14072 -0.00102 -0.00068 3.14077 -3.13285 0.00890 1.07405 -2.06739 -1.05715 2.08459 3.14099 0.00018 -0.00077 -3.14157 2.10615 -2.10689 -0.00053 -1.03621 1.03394 3.14030 -0.00012 0.00022 -0.00045 -0.00045 -0.00011 0.00018 0.00022 -0.00009 0.00001 0.00000 -0.00002 0.00026 0.00007 0.00008 0.00001 0.00000 0.00005 0.00007 0.00000 0.00004 0.00007 0.00001 0.00007 0.00007 0.00009 0.00029 0.00012 -0.00008 -0.00004 -0.00001 0.00013 -0.00012 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00005 0.00014 0.00012 -0.00025 -0.00004 0.00005 0.00005 -0.00005 -0.00004 0.00003 0.00020 -0.00008 -0.00011 0.00014 -0.00004 -0.00010 0.00001 -0.00005 0.00004 0.00001 0.00006 -0.00007 0.00003 0.00003 0.00007 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00003 0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00004 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00013 -0.00025 -0.00024 0.00051 0.00009 0.00002 0.00000 0.00002 0.00006 0.00005 0.00005 -0.00004 0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00003 0.00005 0.00002 0.00004 0.00004 0.00005 -0.00025 0.00015 -0.00008 -0.00007 0.00014 -0.00010 -0.00004 -0.00002 -0.00003 0.00005 0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00004 -0.00009 0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00006 -0.00005 -0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00004 0.00005 0.00003 0.00003 -0.00006 0.00001 0.00002 0.00006 -0.00003 -0.00004 -0.00004 -0.00004 -0.00007 0.00008 0.00004 0.00013 0.00011 0.00012 -0.00012 -0.00012 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00010 -0.00012 -0.00009 -0.00011 -0.00012 -0.00014 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00034 0.00027 -0.00061 -0.00062 -0.00134 0.00026 0.00025 -0.00032 -0.00005 -0.00022 -0.00016 0.00058 0.00024 0.00000 0.00001 -0.00003 0.00015 0.00020 -0.00016 0.00005 -0.00004 -0.00009 0.00010 0.00009 0.00015 0.00123 0.00016 -0.00015 -0.00001 -0.00032 0.00054 -0.00022 -0.00018 0.00002 0.00016 0.00004 0.00008 -0.00012 0.00063 0.00053 -0.00116 -0.00037 0.00028 0.00031 -0.00035 -0.00028 0.00042 0.00085 -0.00029 -0.00056 0.00067 -0.00006 -0.00061 -0.00005 -0.00030 0.00035 -0.00012 0.00057 -0.00046 0.00017 0.00016 0.00049 -0.00007 -0.00042 -0.00040 0.00004 0.00006 -0.00061 -0.00108 -0.00024 0.00004 0.00009 -0.00006 -0.00001 0.00007 0.00009 0.00006 0.00008 -0.00009 -0.00016 -0.00007 -0.00015 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00002 0.00011 0.00005 0.00003 -0.00001 -0.00002 -0.00006 -0.00004 0.00002 0.00000 0.00007 0.00377 0.00409 0.00385 0.00417 0.00376 0.00408 0.00046 0.00044 0.00012 0.00010 -0.00030 -0.00016 -0.00022 -0.00028 -0.00014 -0.00020 -0.00048 0.00039 -0.00086 -0.00086 -0.00083 0.00034 0.00028 -0.00032 -0.00003 -0.00016 -0.00010 0.00063 0.00020 0.00003 0.00001 -0.00004 0.00017 0.00022 -0.00016 0.00008 0.00001 -0.00007 0.00014 0.00013 0.00020 0.00097 0.00032 -0.00023 -0.00008 -0.00018 0.00044 -0.00026 -0.00020 -0.00001 0.00021 0.00007 0.00003 -0.00010 0.00065 0.00056 -0.00120 -0.00045 0.00032 0.00035 -0.00036 -0.00029 0.00045 0.00091 -0.00035 -0.00057 0.00068 -0.00011 -0.00057 -0.00007 -0.00034 0.00040 -0.00008 0.00060 -0.00052 0.00019 0.00018 0.00055 -0.00009 -0.00045 -0.00044 0.00000 -0.00001 -0.00053 -0.00104 -0.00011 0.00016 0.00021 -0.00018 -0.00013 0.00005 0.00008 0.00007 0.00009 -0.00007 -0.00015 -0.00009 -0.00017 -0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00002 0.00013 0.00006 0.00002 -0.00001 -0.00003 -0.00006 -0.00004 0.00003 0.00001 0.00008 0.00367 0.00397 0.00376 0.00406 0.00364 0.00395 0.00044 0.00043 0.00012 0.00011 -0.00028 -0.00015 -0.00021 -0.00026 -0.00014 -0.00019 2.62606 2.79866 2.44580 2.44661 2.78321 2.68769 2.68764 2.64622 2.06639 2.65820 2.06533 2.67832 2.66752 2.85911 2.09743 2.09728 2.06513 2.06583 2.56274 2.07402 2.85512 2.08290 2.09238 2.09235 2.08578 2.06634 2.15970 2.06083 2.06266 2.00963 2.17287 2.10069 2.09651 2.06810 2.11858 2.08614 2.11544 2.08161 2.08181 2.08100 2.12038 1.85802 1.90194 1.90166 1.95308 1.95274 1.89512 2.07757 2.12265 2.08296 2.08508 2.11860 2.07951 2.16810 2.00571 2.10938 2.17643 2.08145 2.02530 1.93917 1.93858 1.94548 1.86239 1.88753 1.88761 -3.13516 0.00577 3.13506 -1.03879 1.02628 -0.00023 -3.14157 3.14142 0.00007 3.14001 -0.00046 -0.00096 -3.14142 -3.14028 0.00141 0.00062 -3.14088 0.00047 -3.14072 3.14090 -0.00029 0.00018 -3.14134 -3.14151 0.00016 -3.14100 0.00020 0.00034 3.14154 3.14067 -0.00099 -0.00067 3.14085 -3.12918 0.01287 1.07781 -2.06332 -1.05351 2.08854 3.14143 0.00061 -0.00065 -3.14147 2.10587 -2.10705 -0.00074 -1.03647 1.03380 3.14010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000452 0.000096 0.009950 0.002585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878040e-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 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 5 9 4 4 8 6 7 10 15 11 16 10 11 12 17 18 19 20 13 21 14 22 23 24 25 1.3899 1.4808 1.2947 1.2951 1.4732 1.4221 1.4221 1.4005 1.0935 1.4067 1.093 1.417 1.4115 1.513 1.1099 1.1099 1.0927 1.0931 1.3562 1.0975 1.5109 1.1023 1.1072 1.1072 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 2 2 3 1 1 6 5 5 10 5 5 11 4 4 10 1 1 1 12 12 17 6 6 8 7 7 8 9 9 13 12 12 14 13 13 13 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 3 8 8 6 7 7 10 15 15 11 16 16 10 11 11 12 17 18 17 18 18 8 19 19 8 20 20 13 21 21 14 22 22 23 24 25 24 25 25 118.337 123.7233 118.0901 118.1866 115.1534 124.4711 120.3755 120.1327 118.4941 121.3731 119.5229 121.2038 119.2733 119.242 119.2005 121.5575 106.4826 108.9548 108.9376 111.9235 111.9008 108.5566 118.9838 121.6387 119.3775 119.4275 121.3931 119.1795 124.2267 114.9381 120.8352 124.7049 119.2241 116.071 111.0957 111.0618 111.436 106.7121 108.1732 108.177 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 5 5 5 2 2 3 3 1 1 7 7 1 1 6 6 5 5 15 15 5 5 16 16 4 4 11 11 4 4 10 10 1 1 17 17 18 18 9 9 21 21 12 12 12 22 22 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 5 5 9 9 9 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 6 7 12 17 18 10 11 10 11 10 15 10 15 11 16 11 16 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 13 21 13 21 13 21 14 22 14 22 23 24 25 23 24 -179.6319 0.3314 179.6565 -59.4588 58.8083 -0.022 -180.0108 180.0003 0.0115 179.9063 -0.0306 -0.0586 -179.9955 -179.9209 0.0892 0.0405 -179.9493 0.0277 -179.9514 179.9628 -0.0164 0.0075 -179.9841 -180.0024 0.0059 -179.9676 0.012 0.0209 180.0006 179.9498 -0.0583 -0.0387 179.9531 -179.4991 0.5098 61.5386 -118.4525 -60.5705 119.4385 179.9655 0.0105 -0.0439 -179.9989 120.6735 -120.7162 -0.0306 -59.3702 59.2401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 182.11189999999993 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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0.90654 1.31682 0.98779 1.04823 0.40194 0.21304 0.35255 1.15948 0.83052 0.90062 0.55681 1.03388 0.96874 0.98473 0.18663 0.05751 0.28617 1.17444 0.81398 0.78478 0.27606 0.78946 0.96105 0.79648 -0.05723 -0.08856 0.17686 1.17432 0.81408 0.74992 0.55209 0.92448 0.92533 0.79254 0.03505 0.15310 0.23535 1.17426 0.81415 0.74636 0.51797 0.93215 0.91540 0.81556 0.03041 0.11011 0.27040 1.17431 0.81402 0.76413 0.35462 0.78354 0.94567 0.87309 -0.03917 -0.21627 0.21219 1.17439 0.81409 0.75189 0.64405 0.82036 0.81564 0.96851 0.07460 0.08682 0.18525 1.17438 0.81405 0.75628 0.54172 0.94581 0.92859 0.74725 0.10242 0.11266 0.21095 1.17437 0.81400 0.75328 0.57190 0.92941 0.94351 0.74633 0.09387 0.12685 0.20602 1.17441 0.81405 0.75775 0.47115 0.90185 0.92151 0.78797 0.01301 0.15413 0.23497 1.17442 0.81419 0.75610 0.45480 0.91975 0.91915 0.76206 -0.00242 0.10541 0.23442 1.17419 0.81435 0.72791 0.70049 0.89571 0.92049 0.92389 0.15790 0.21123 0.21017 0.51160 0.22173 0.51790 0.21937 0.51318 0.25722 0.51317 0.25724 0.50631 0.20956 0.50608 0.21291 0.51074 0.22365 0.51954 0.25566 0.50959 0.26380 0.50958 0.26380 0.51242 0.25677 7.2099 0.9197 -0.0092 7.2683 -98.7575 -76.5947 -83.4683 5.5431 1.4232 1.3301 -12.4840 9.6788 2.8052 5.5431 1.4232 1.3301 201.5116 -7.1523 8.3699 2.3516 0.9392 -4.1849 -19.0815 0.2140 -0.1153 4.6414 -6294.0205 -423.3244 -120.5520 50.8398 98.1406 3.6875 -26.1305 82.8681 -42.0227 -1090.5786 -1011.1579 -100.1951 -19.4539 29.2528 -1.1082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,11,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1;s5;s5;s4;s1;s6s8;s7s8;s9;s12;s13;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.353260 0.000000 6.395142 2.283772 0.000000 5.660542 1.294714 1.295150 0.000000 1.389908 5.016361 5.016910 4.274256 0.000000 2.373692 4.176465 4.803920 3.772114 1.422083 0.000000 2.488298 4.808473 4.181455 3.777130 1.422090 2.467773 0.000000 4.187681 2.375502 2.377059 1.473247 2.801010 2.427420 2.433584 0.000000 1.480777 7.432547 7.078956 6.565112 2.465434 3.739779 2.900623 5.120122 0.000000 3.670665 2.776664 3.656162 2.493553 2.446075 1.400488 2.844280 1.416974 4.909521 0.000000 3.746738 3.649458 2.775098 2.488322 2.443942 2.834391 1.406741 1.411482 4.306553 2.468511 0.000000 2.398549 8.723197 8.540537 7.947967 3.708732 4.759412 4.382046 6.481712 1.512960 6.068404 5.780136 0.000000 3.704864 9.950422 9.588923 9.102073 4.944002 6.078074 5.409041 7.654646 2.537063 7.353294 6.814080 1.356229 0.000000 4.921262 11.262328 11.031607 10.481608 6.249261 7.250951 6.852082 9.018477 3.952749 8.588640 8.258588 2.540732 1.510857 0.000000 2.551881 4.857110 5.786310 4.669603 2.168367 1.093506 3.446425 3.432044 4.030895 2.179836 3.927446 4.737849 6.093330 7.093440 0.000000 2.783030 5.770482 4.826959 4.649082 2.197152 3.464582 1.092979 3.421403 2.595829 3.937227 2.162674 4.100363 4.910722 6.408475 4.354525 0.000000 2.119505 7.460277 6.912957 6.515292 2.747457 4.071742 2.837864 5.127900 1.109907 5.099765 4.182422 2.185154 2.907627 4.345455 4.499138 2.344660 0.000000 2.119243 7.449503 6.903237 6.505142 2.742603 4.064886 2.832975 5.118790 1.109853 5.090908 4.175125 2.184829 2.901372 4.340768 4.493094 2.344114 1.802139 0.000000 4.554465 2.433435 3.979684 2.693406 3.448149 2.181965 3.936615 2.172793 5.882814 1.092734 3.448084 6.940781 8.259229 9.422255 2.542985 5.029459 6.111157 6.101663 0.000000 4.662904 3.969483 2.426009 2.683729 3.446282 3.927017 2.185336 2.165990 4.986634 3.447872 1.093072 6.495818 7.404491 8.890599 5.020267 2.510652 4.734133 4.727597 4.332211 0.000000 2.433220 8.719246 8.822231 8.086216 3.822690 4.588983 4.792389 6.615043 2.212178 5.972088 6.132844 1.097482 2.137682 2.795089 4.318454 4.741631 2.956258 2.961185 6.720914 6.971491 0.000000 4.158846 10.120500 9.507997 9.165936 5.218788 6.491705 5.394467 7.766785 2.760541 7.664789 6.763805 2.124629 1.102260 2.227434 6.675952 4.699567 2.874458 2.862835 8.642973 7.204453 3.108511 0.000000 5.611740 11.903232 11.605777 11.096364 6.907923 7.937419 7.441377 9.644303 4.586773 9.257548 8.839906 3.267380 2.170865 1.107166 7.802709 6.938717 4.742966 5.063644 10.103713 9.425649 3.566844 2.595257 0.000000 5.607539 11.890520 11.596335 11.085605 6.901741 7.927760 7.437108 9.634787 4.586156 9.246549 8.833533 3.267211 2.170430 1.107154 7.791893 6.938099 5.069908 4.737644 10.090895 9.420520 3.567345 2.593965 1.776681 0.000000 4.865450 11.194490 11.188932 10.522620 6.248443 7.071189 7.056847 9.049399 4.199944 8.453642 8.445658 2.687796 2.172440 1.103644 6.751177 6.775501 4.716619 4.715163 9.194836 9.183185 2.482411 3.134217 1.790546 1.790579 0.000000 3.0944083 0.2105290 0.1976178 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 29247 LenC2= 4879 LenP2D= 16446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.65D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.768363519598 -666.897044930958 -0.128681411360 -667.088003046024 -0.190958115066 -667.106758023774 -0.018754977750 -667.113602077260 -0.006844053486 -667.115390441112 -0.001788363852 -667.116237881139 -0.000847440027 -667.116351264697 -0.000113383558 -667.116355430868 -0.000004166171 -667.116402714815 -0.000047283947 -667.116402597659 0.000000117156 -667.116402854009 -0.000000256349 -667.116402848321 0.000000005687 -667.116402878120 -0.000000029799 -667.116402882003 -0.000000003883 -667.116402882148 -0.000000000145 -667.116402882159 -0.000000000011 -667.116402882157 0.000000000003 -667.116402882 18 6.649109633219e+02 -3.174472283043e+03 1.034154318686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83658062e+00 3.61831004e-01 -3.61780472e-03 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013522638 -0.001979365 -0.000803612 -0.052009763 -0.080793004 -0.015629861 -0.034168046 0.088630639 0.019735573 0.068454305 -0.005498619 -0.003085962 -0.006807119 -0.010863362 -0.002123198 0.002593807 0.002494678 0.000444597 0.005399094 0.001210900 0.000117238 0.013672541 -0.001733268 -0.000776201 -0.006962971 -0.007163653 -0.001290782 -0.017199074 -0.007049280 -0.001000948 -0.014013188 0.009144668 0.002343113 -0.008728940 0.000780003 0.000402288 0.014945440 0.000352696 -0.000353560 0.010833676 -0.004638403 -0.001270107 0.001920332 -0.001196890 -0.000302835 0.003159679 0.003768978 0.000705448 0.000901613 0.004458198 0.000854478 0.000896062 0.004403248 0.000953697 0.000582730 0.002361735 0.000484322 -0.000118786 -0.002503849 -0.000535604 0.002579636 -0.001137311 -0.000338687 -0.003865577 0.005976517 0.001381136 0.003659015 0.002722449 -0.002600098 0.003826591 0.001465956 0.003275051 -0.003073693 -0.003213660 -0.000585486 0.088630639 0.018475574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.131692068184 -667.133506597574 -0.001814529391 -667.133519633924 -0.000013036350 -667.133502814967 0.000016818958 -667.133521904940 -0.000019089974 -667.133530937377 -0.000009032437 -667.133620788086 -0.000089850709 -667.133620886883 -0.000000098797 -667.133620849746 0.000000037138 -667.133620911550 -0.000000061804 -667.133620913860 -0.000000002310 -667.133620914932 -0.000000001073 -667.133620915060 -0.000000000128 -667.133620915063 -0.000000000003 -667.133620915 14 6.640167192016e+02 -3.147386856571e+03 1.021212203642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.822469 -18.791240 -18.790975 -14.202940 -9.999598 -9.981253 -9.970744 -9.942939 -9.940144 -9.938486 -9.933475 -9.921741 -9.918721 -9.904119 -1.099211 -1.000148 -0.943566 -0.817239 -0.754019 -0.732281 -0.713534 -0.685252 -0.633939 -0.606136 -0.579894 -0.541330 -0.522806 -0.501418 -0.479684 -0.461512 -0.460476 -0.444298 -0.431776 -0.427414 -0.413791 -0.407308 -0.395402 -0.377130 -0.376649 -0.367163 -0.352202 -0.337925 -0.323142 -0.310468 -0.307534 -0.263991 -0.255873 -0.249479 -0.233240 -0.230082 -0.225019 -0.129855 -0.067645 -0.042090 -0.034691 0.023246 0.056384 0.073162 0.080352 0.090472 0.098377 0.116565 0.119692 0.135046 0.135730 0.143158 0.146344 0.154870 0.155831 0.162121 0.173377 0.185075 0.190922 0.202855 0.214141 0.243297 0.243954 0.247201 0.254626 0.271678 0.272442 0.281104 0.296553 0.308021 0.310455 0.317541 0.321570 0.324817 0.335380 0.337853 0.348452 0.358972 0.359700 0.374336 0.377474 0.393138 0.393725 0.405966 0.411991 0.414399 0.435082 0.455626 0.468460 0.473957 0.513027 0.535011 0.539322 0.551452 0.572499 0.586641 0.607037 0.615751 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85932 0.94666 0.90842 0.98313 1.15660 1.28758 0.18451 0.34308 0.46306 1.13276 0.85884 0.99031 0.93086 1.20253 1.03554 1.04825 0.36579 0.28039 0.37410 1.13276 0.85884 0.99009 0.93050 1.31688 0.92992 1.04010 0.42823 0.22342 0.36967 1.15966 0.83047 0.89410 0.64695 1.00389 0.94284 0.96176 0.17352 0.06103 0.30461 1.17449 0.81401 0.78259 0.29999 0.77876 0.95123 0.79293 -0.05836 -0.08214 0.18156 1.17434 0.81411 0.74967 0.56171 0.91428 0.92690 0.78809 0.02612 0.15072 0.23774 1.17431 0.81416 0.74687 0.53383 0.92666 0.90912 0.80536 0.03575 0.09514 0.27031 1.17436 0.81404 0.76541 0.35924 0.77552 0.94467 0.86557 -0.07277 -0.21256 0.20981 1.17440 0.81413 0.74899 0.64833 0.81786 0.80915 0.96590 0.07450 0.09542 0.17926 1.17439 0.81407 0.75714 0.54943 0.94071 0.92535 0.74527 0.11026 0.10674 0.21048 1.17439 0.81401 0.75421 0.57709 0.92063 0.94460 0.74467 0.09499 0.12932 0.20692 1.17443 0.81408 0.75656 0.47998 0.88774 0.92081 0.78388 0.01297 0.15404 0.24473 1.17446 0.81422 0.75552 0.47309 0.90576 0.91241 0.75764 -0.00606 0.10867 0.23835 1.17422 0.81437 0.72681 0.70937 0.88228 0.91934 0.92133 0.15310 0.21303 0.21124 0.50982 0.22664 0.51494 0.22611 0.51120 0.25868 0.51121 0.25858 0.50653 0.20477 0.50645 0.20836 0.50995 0.23276 0.51548 0.27168 0.50669 0.26673 0.50670 0.26671 0.51007 0.26208 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 24 25 O O O N C C C C C C C C C C H H H H H H H H H H H -0.264692 -0.219378 -0.220400 0.021151 0.364941 -0.343670 -0.311502 0.376712 -0.327947 -0.333838 -0.360844 -0.229231 -0.134064 -0.725090 0.263540 0.258950 0.230119 0.230203 0.288698 0.285188 0.257294 0.212836 0.226581 0.226591 0.227850 0.00000 2.96113412e+00 2.90631305e-01 -2.93458055e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5265 0.7387 -0.0746 7.5630 -100.4569 -76.9673 -84.0979 6.7311 1.8348 1.3363 -13.2829 10.2067 3.0761 6.7311 1.8348 1.3363 229.3163 -8.4691 8.4108 2.7871 -3.2389 -6.1085 -17.4200 0.3400 -0.5972 4.6092 -6525.1363 -438.4478 -123.0178 82.7597 114.7394 19.0184 -28.0590 90.7361 -43.9404 -1129.8555 -1053.1280 -103.3467 -19.2033 33.2308 2.1128 0 -667.1336209 8.774E-9 1.664E-4 -9.8754854,7.5884448,2.2870406,5.0043885,1.3641188,0.9934984 C01 [X(C10H11N1O3)] 2.9611341 0.2906313 -0.0293458 @ -0.000290456 -0.000045047 0.000011176 0.000331852 0.000305131 0.000075657 0.000219341 -0.000396120 -0.000058582 -0.000443452 0.000104905 -0.000029412 0.000430763 -0.000123912 -0.000036746 -0.000272678 -0.000215719 -0.000043702 -0.000150151 0.000188231 0.000044027 -0.000668070 0.000220699 0.000086122 -0.000007397 0.000126230 0.000052308 0.000487788 -0.000013816 -0.000022045 0.000276561 -0.000159296 -0.000036514 0.000132219 0.000004422 0.000004932 -0.000141081 0.000011553 0.000045322 -0.000106533 0.000092436 0.000015922 0.000020779 0.000005789 -0.000007670 -0.000028924 -0.000005467 0.000013899 0.000048365 -0.000012622 -0.000041300 0.000068793 0.000018905 -0.000000647 -0.000045064 -0.000025858 -0.000010886 -0.000055959 0.000047870 0.000022435 -0.000041795 -0.000031052 -0.000062341 0.000061557 0.000011612 0.000017826 0.000058181 0.000004761 -0.000060074 0.000060817 -0.000022929 0.000047458 0.000054545 -0.000090706 -0.000027164 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,11,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1;s5;s5;s4;s1;s6s8;s7s8;s9;s12;s13;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000257953 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,12,10,11,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1;s5;s5;s4;s1;s6s8;s7s8;s9;s12;s13;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25685.inp" -scrdir="/scratch/" chk=000257953-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 000257953 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000669 0.000178 0.038585 0.012402 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.680161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.0243034112 162 380 162 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 25 25 25 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 0 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,11,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1;s5;s5;s4;s1;s6s8;s7s8;s9;s12;s13;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.353260 0.000000 6.395142 2.283772 0.000000 5.660542 1.294714 1.295150 0.000000 1.389908 5.016361 5.016910 4.274256 0.000000 2.373693 4.176465 4.803921 3.772114 1.422083 0.000000 2.488298 4.808473 4.181455 3.777131 1.422090 2.467773 0.000000 4.187681 2.375502 2.377059 1.473247 2.801010 2.427420 2.433584 0.000000 1.480777 7.432547 7.078957 6.565112 2.465435 3.739779 2.900623 5.120123 0.000000 3.670665 2.776665 3.656162 2.493553 2.446075 1.400488 2.844280 1.416974 4.909521 0.000000 3.746738 3.649458 2.775098 2.488322 2.443942 2.834391 1.406741 1.411482 4.306554 2.468512 0.000000 2.398548 8.723196 8.540537 7.947967 3.708732 4.759412 4.382045 6.481712 1.512959 6.068403 5.780135 0.000000 3.704864 9.950422 9.588923 9.102073 4.944002 6.078074 5.409040 7.654646 2.537062 7.353294 6.814080 1.356229 0.000000 4.921262 11.262328 11.031607 10.481608 6.249261 7.250951 6.852081 9.018477 3.952748 8.588640 8.258588 2.540732 1.510857 0.000000 2.551881 4.857109 5.786310 4.669602 2.168366 1.093505 3.446425 3.432044 4.030895 2.179835 3.927445 4.737848 6.093330 7.093441 0.000000 2.783030 5.770482 4.826959 4.649082 2.197152 3.464582 1.092979 3.421403 2.595830 3.937227 2.162674 4.100362 4.910721 6.408475 4.354525 0.000000 2.119505 7.460277 6.912957 6.515293 2.747457 4.071742 2.837864 5.127900 1.109907 5.099765 4.182422 2.185153 2.907627 4.345454 4.499138 2.344660 0.000000 2.119243 7.449503 6.903238 6.505142 2.742604 4.064887 2.832975 5.118790 1.109853 5.090908 4.175125 2.184829 2.901371 4.340767 4.493094 2.344114 1.802139 0.000000 4.554465 2.433435 3.979685 2.693407 3.448149 2.181965 3.936616 2.172793 5.882815 1.092735 3.448084 6.940781 8.259230 9.422256 2.542985 5.029459 6.111158 6.101663 0.000000 4.662904 3.969483 2.426009 2.683728 3.446282 3.927017 2.185336 2.165989 4.986635 3.447871 1.093072 6.495818 7.404491 8.890599 5.020267 2.510652 4.734133 4.727597 4.332211 0.000000 2.433220 8.719246 8.822231 8.086216 3.822690 4.588983 4.792389 6.615043 2.212178 5.972088 6.132844 1.097482 2.137682 2.795089 4.318455 4.741631 2.956257 2.961184 6.720914 6.971491 0.000000 4.158847 10.120500 9.507998 9.165937 5.218789 6.491706 5.394467 7.766786 2.760542 7.664789 6.763805 2.124630 1.102260 2.227434 6.675953 4.699567 2.874459 2.862835 8.642974 7.204454 3.108511 0.000000 5.611740 11.903232 11.605777 11.096364 6.907923 7.937419 7.441376 9.644302 4.586772 9.257548 8.839905 3.267380 2.170865 1.107166 7.802709 6.938717 4.742965 5.063643 10.103713 9.425649 3.566844 2.595257 0.000000 5.607538 11.890520 11.596334 11.085604 6.901741 7.927759 7.437107 9.634787 4.586155 9.246549 8.833532 3.267211 2.170430 1.107154 7.791894 6.938098 5.069907 4.737643 10.090895 9.420520 3.567344 2.593965 1.776682 0.000000 4.865450 11.194490 11.188932 10.522620 6.248443 7.071189 7.056846 9.049399 4.199943 8.453642 8.445658 2.687796 2.172440 1.103644 6.751177 6.775500 4.716619 4.715162 9.194837 9.183185 2.482411 3.134217 1.790545 1.790579 0.000000 C10H11NO3 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 0 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,11,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;s1;s5;s5;s4;s1;s6s8;s7s8;s9;s12;s13;s6;s7;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.0944079 0.2105290 0.1976178 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= 29247 LenC2= 4879 LenP2D= 16446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.65D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.775498430980 -666.902990742282 -0.127492311302 -667.089100642428 -0.186109900146 -666.897256221213 0.191844421215 -667.098505552153 -0.201249330940 -667.100898292145 -0.002392739992 -667.132262058074 -0.031363765929 -667.133421622986 -0.001159564911 -667.133529364006 -0.000107741021 -667.133538511927 -0.000009147921 -667.133585034625 -0.000046522698 -667.133584630561 0.000000404064 -667.133585076905 -0.000000446344 -667.133584878828 0.000000198077 -667.133585288798 -0.000000409970 -667.133585310521 -0.000000021723 -667.133585310991 -0.000000000470 -667.133585311075 -0.000000000084 -667.133585311073 0.000000000003 -667.133585311 19 6.640169431218e+02 -3.147387286185e+03 1.021212454341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339029. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 7.20D+02 1.95D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 5.57D+02 6.40D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 1.10D+00 1.36D-01. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 9.28D-04 4.45D-03. 52 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 1.99D-07 6.22D-05. 13 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.07D-11 6.10D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 4.68D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.779 3.993 123.654 0.123 0.007 59.019 440.269 9.229 311.021 0.603 0.068 87.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT838.300S 2018-02-22T14:55:04.000+01:00 -18.82246 -18.79123 -18.79097 -14.20293 -9.99959 -9.98125 -9.97074 -9.94293 -9.94014 -9.93848 -9.93347 -9.92174 -9.91872 -9.90412 -1.09921 -1.00014 -0.94356 -0.81723 -0.75402 -0.73228 -0.71353 -0.68525 -0.63394 -0.60613 -0.57989 -0.54133 -0.52280 -0.50141 -0.47968 -0.46151 -0.46047 -0.44429 -0.43177 -0.42741 -0.41379 -0.40731 -0.39540 -0.37713 -0.37665 -0.36716 -0.35220 -0.33792 -0.32314 -0.31046 -0.30753 -0.26399 -0.25587 -0.24947 -0.23324 -0.23008 -0.22502 -0.12985 -0.06764 -0.04209 -0.03470 0.02325 0.05639 0.07316 0.08035 0.09048 0.09838 0.11656 0.11970 0.13505 0.13573 0.14316 0.14635 0.15486 0.15584 0.16213 0.17337 0.18508 0.19093 0.20287 0.21415 0.24330 0.24395 0.24718 0.25464 0.27169 0.27244 0.28111 0.29655 0.30802 0.31047 0.31754 0.32156 0.32486 0.33538 0.33786 0.34847 0.35898 0.35978 0.37435 0.37750 0.39315 0.39377 0.40596 0.41202 0.41440 0.43506 0.45564 0.46848 0.47396 0.51304 0.53501 0.53933 0.55145 0.57250 0.58665 0.60703 0.61576 0.63076 0.66171 0.67941 0.69148 0.69264 0.73596 0.78829 0.78986 0.82422 0.83675 0.86069 0.87635 0.89154 0.89582 0.90300 0.93389 0.93949 1.01109 1.02034 1.03801 1.04409 1.04872 1.07239 1.11080 1.13879 1.17941 1.20258 1.26085 1.28978 1.31327 1.32652 1.37337 1.44987 1.54540 1.74729 1.78971 22.23898 22.38268 22.50389 22.53707 22.54370 22.59115 22.60016 22.68021 22.70235 22.74300 31.35219 41.45482 41.53893 41.56181 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 24 25 O O O N C C C C C C C C C C H H H H H H H H H H H -0.264719 -0.219398 -0.220424 0.021149 0.365160 -0.343746 -0.311610 0.376781 -0.328008 -0.333781 -0.360934 -0.229195 -0.134026 -0.725127 0.263558 0.258978 0.230126 0.230212 0.288634 0.285218 0.257266 0.212842 0.226589 0.226600 0.227855 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 O N C C C C C C C C C C -0.264719 -0.219398 -0.220424 0.021149 0.365160 -0.080188 -0.052631 0.376781 0.132330 -0.045147 -0.075716 0.028070 0.078817 -0.044084 0.00000 -2.95980420e+00 -3.04989740e-01 -4.62686329e-03 2.37778966e+02 3.99299581e+00 1.23653827e+02 1.23156141e-01 7.10934705e-03 5.90187848e+01 -103.3961 -7.7295 -6.6151 -1.5668 0.0003 0.0007 0.0008 30.6001 63.4589 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 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|A|A|A|A|A|A -103.3816 30.5278 63.4575 68.8302 97.8961 130.1939 173.9418 180.5224 224.0762 249.5526 275.8826 301.2329 405.8088 416.2440 419.5065 495.6437 506.3117 537.7260 622.0452 632.2980 665.1090 726.9627 732.5967 757.6916 813.6396 817.6407 850.8697 927.0313 961.8029 971.8074 972.6777 986.6803 993.7550 1007.2078 1047.4245 1094.8225 1096.4864 1110.7670 1128.5907 1169.0256 1191.6709 1225.5793 1236.3795 1263.7638 1291.4017 1294.0764 1350.8393 1356.8776 1395.7527 1403.8755 1435.7533 1460.1795 1463.7077 1470.9920 1483.1157 1588.3743 1612.7861 1697.2038 2945.8213 2971.1279 3002.6596 3046.3858 3067.7640 3092.6500 3129.0339 3167.2119 3168.5322 3186.1994 3190.8357 1.8028 5.2865 4.6064 5.7960 3.4751 4.4407 4.8099 1.2048 6.8800 2.2307 5.1090 6.3862 5.8557 4.7052 3.0195 3.0273 6.0613 3.7333 7.1776 7.9200 4.5093 1.4174 4.8557 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