Gaussian 09 GINC-KIMIK2075 CBGUSER 000072687 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.09249999999992 0 1 AuxInfo=1/0/N:12,9,10,11,13,7,8,3,4,5,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,12.1,13.1/rA:21O1O1NN2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s1s5s9;s3s4;s2s6s10;s3;s12;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19974.inp" -scrdir="/scratch/" chk=000072687.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 11 13 9 12 14 10 12 7 11 16 8 13 17 18 19 20 21 10 11 13 15 1.2546 1.2513 1.3665 1.3672 1.0115 1.3724 1.3145 1.3825 1.4069 1.0155 1.3826 1.4042 1.0156 1.0191 1.0192 1.0192 1.0191 1.375 1.4264 1.4324 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 7 7 11 8 8 13 5 5 18 6 6 20 3 3 10 4 4 9 1 1 5 3 3 4 2 2 6 3 3 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 12 14 14 12 11 16 16 13 17 17 18 19 19 20 21 21 10 11 11 9 13 13 5 9 9 4 15 15 6 10 10 107.439 126.5125 126.048 104.7507 120.4698 117.3975 122.132 120.2414 117.9182 121.8381 106.8058 106.8047 106.0264 106.8036 106.8089 106.0351 104.8335 124.7088 130.4577 111.1704 122.1878 126.6418 120.1258 122.9193 116.9436 111.8064 122.089 126.1046 120.5848 122.6849 116.719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 9 9 14 14 12 12 10 10 11 11 16 16 7 7 16 16 13 13 17 17 8 8 17 17 3 3 11 11 3 3 10 10 4 4 9 9 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 10 10 12 12 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 13 13 13 13 10 11 10 11 4 15 4 15 9 13 3 15 18 19 18 19 1 9 1 9 20 21 20 21 2 10 2 10 4 13 4 13 1 5 1 5 2 6 2 6 -0.011 179.9928 179.7601 -0.2361 -0.0172 179.9498 -179.7897 0.1774 -0.0448 -179.9796 0.0374 -179.928 123.3675 -123.5238 -56.3269 56.7817 -0.0033 178.8094 179.6763 -1.5109 123.7705 -123.1099 -56.7756 56.3439 -0.0079 178.8015 -179.4398 -0.6304 0.0347 179.966 -179.9694 -0.0381 148.7729 -30.0038 -31.2223 150.001 178.7057 -0.0765 -1.2186 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4109 LenP2D= 14317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.17D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00541 0.01343 0.01527 0.01555 0.01623 0.01658 0.01795 0.01873 0.02103 0.02381 0.02490 0.03278 0.03661 0.04284 0.05052 0.05317 0.08217 0.13766 0.15406 0.15686 0.16002 0.16042 0.16524 0.16950 0.17795 0.21387 0.21925 0.22519 0.23733 0.24296 0.24871 0.25003 0.26618 0.28305 0.35833 0.36154 0.39547 0.41662 0.42943 0.44420 0.44464 0.44584 0.44870 0.45061 0.45643 0.45666 0.45777 0.45963 0.49067 0.49956 0.50297 0.53980 0.60440 0.76937 0.80085 0.85009 RFO step: Lambda=-7.09787036D-07. 1 2 3 0.00201575 0.00000500 0.00000000 0.00000504 0.00000229 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.43885 2.43145 2.63184 2.61854 1.93571 2.66387 2.54439 2.67859 2.58429 1.98804 2.67751 2.60084 1.93624 1.95006 1.94354 1.94594 1.94592 2.66822 2.80042 2.78882 2.05340 1.89620 2.11555 2.27138 1.84114 2.07857 2.08649 2.09628 2.15406 2.05729 2.07181 1.89056 1.94381 1.96897 1.93098 1.93127 1.92990 1.82692 2.04221 2.41406 1.92332 2.10749 2.25227 2.15509 2.09732 2.03050 1.93719 2.15636 2.18963 2.13206 2.15847 1.99265 -0.00149 3.13813 3.12987 -0.01370 0.00254 -3.13910 -3.12760 0.01394 0.00146 3.12908 -0.00242 3.13922 0.04095 -2.13414 -2.87798 1.23012 0.10851 -3.00805 3.02616 -0.09040 1.06654 -1.07861 -2.06810 2.06993 0.00164 -3.13768 3.13622 -0.00309 0.00003 -3.12610 -3.13892 0.01814 0.04909 -3.11665 -3.09537 0.02207 3.14033 -0.00357 -0.01814 3.12113 0.00017 0.00001 0.00004 -0.00005 0.00000 -0.00008 0.00003 -0.00030 -0.00003 0.00013 0.00010 -0.00005 -0.00001 -0.00002 -0.00012 0.00007 0.00007 0.00006 0.00006 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00015 0.00006 0.00009 0.00002 -0.00003 0.00001 -0.00003 0.00007 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 -0.00008 0.00009 -0.00002 0.00000 0.00001 -0.00004 -0.00013 0.00017 -0.00002 0.00002 0.00000 -0.00007 0.00007 0.00000 0.00007 0.00006 0.00002 0.00001 -0.00009 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00006 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00013 0.00007 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00016 -0.00002 -0.00010 0.00000 0.00003 0.00000 -0.00008 0.00000 0.00002 0.00002 0.00007 -0.00007 -0.00013 0.00000 0.00000 -0.00010 0.00009 0.00000 0.00030 -0.00011 0.00001 0.00000 0.00001 -0.00001 -0.00014 0.00012 0.00000 -0.00010 -0.00012 -0.00019 -0.00003 0.00009 -0.00006 0.00002 0.00015 -0.00016 -0.00004 -0.00007 0.00010 0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00006 0.00042 0.00019 0.00016 -0.00007 -0.00078 0.00000 -0.00049 0.00029 -0.00051 -0.00025 0.00078 -0.00001 -0.00193 -0.00191 -0.00274 -0.00272 -0.00042 -0.00016 0.00037 0.00063 -0.00031 0.00009 -0.00019 0.00020 -0.00035 0.00031 -0.00047 0.00020 0.00005 -0.00024 0.00036 0.00006 0.00031 0.00006 -0.00002 -0.00027 -0.00002 -0.00069 0.00030 -0.00037 0.00030 0.00008 0.00003 -0.00014 0.00001 -0.00018 0.00006 -0.00076 -0.00027 0.00037 0.00031 -0.00015 -0.00004 0.00004 -0.00025 0.00021 0.00020 -0.00001 -0.00002 -0.00007 -0.00001 0.00006 -0.00035 0.00027 0.00010 -0.00093 0.00082 0.00033 0.00008 -0.00021 0.00014 -0.00016 0.00061 0.00006 -0.00020 -0.00015 -0.00005 -0.00002 -0.00031 0.00033 -0.00003 0.00019 -0.00017 -0.00015 -0.00034 0.00049 -0.00010 0.00014 -0.00004 -0.00031 0.00016 0.00015 0.00199 0.00114 0.00072 -0.00014 -0.00180 -0.00119 -0.00037 0.00024 0.00052 -0.00007 0.00077 0.00014 -0.00146 -0.00183 -0.00263 -0.00300 0.00030 0.00083 0.00153 0.00207 -0.00038 -0.00007 -0.00113 -0.00083 0.00038 0.00063 0.00114 0.00139 -0.00156 -0.00091 -0.00041 0.00024 -0.00107 -0.00159 -0.00232 -0.00284 0.00144 0.00119 0.00073 0.00048 0.00043 0.00015 0.00006 -0.00013 0.00004 -0.00021 0.00008 -0.00092 -0.00029 0.00027 0.00032 -0.00012 -0.00004 -0.00005 -0.00025 0.00023 0.00022 0.00006 -0.00008 -0.00019 -0.00002 0.00006 -0.00044 0.00037 0.00010 -0.00064 0.00070 0.00033 0.00009 -0.00021 0.00013 -0.00030 0.00073 0.00006 -0.00030 -0.00026 -0.00024 -0.00005 -0.00022 0.00027 -0.00002 0.00034 -0.00032 -0.00019 -0.00041 0.00059 -0.00008 0.00015 -0.00007 -0.00036 0.00015 0.00021 0.00241 0.00132 0.00088 -0.00021 -0.00258 -0.00119 -0.00085 0.00053 0.00001 -0.00031 0.00155 0.00013 -0.00339 -0.00374 -0.00537 -0.00572 -0.00013 0.00067 0.00191 0.00271 -0.00068 0.00002 -0.00133 -0.00063 0.00003 0.00094 0.00068 0.00159 -0.00151 -0.00115 -0.00005 0.00030 -0.00076 -0.00153 -0.00234 -0.00311 0.00142 0.00050 0.00103 0.00010 2.43928 2.43160 2.63190 2.61841 1.93575 2.66366 2.54447 2.67767 2.58400 1.98831 2.67783 2.60072 1.93619 1.95001 1.94329 1.94617 1.94614 2.66828 2.80034 2.78863 2.05338 1.89626 2.11511 2.27174 1.84124 2.07793 2.08719 2.09661 2.15415 2.05709 2.07193 1.89025 1.94454 1.96902 1.93068 1.93101 1.92966 1.82687 2.04199 2.41433 1.92330 2.10783 2.25195 2.15490 2.09691 2.03109 1.93711 2.15651 2.18956 2.13171 2.15861 1.99286 0.00092 3.13945 3.13075 -0.01391 -0.00004 -3.14029 -3.12846 0.01447 0.00147 3.12876 -0.00087 3.13936 0.03755 -2.13788 -2.88335 1.22440 0.10838 -3.00738 3.02807 -0.08770 1.06586 -1.07860 -2.06943 2.06930 0.00167 -3.13674 3.13690 -0.00151 -0.00148 -3.12725 -3.13897 0.01844 0.04833 -3.11818 -3.09772 0.01896 -3.14143 -0.00308 -0.01711 3.12124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000062 0.007755 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099599e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 11 13 9 12 14 10 12 7 11 16 8 13 17 18 19 20 21 10 11 13 15 1.2906 1.2867 1.3927 1.3857 1.0243 1.4097 1.3464 1.4175 1.3675 1.052 1.4169 1.3763 1.0246 1.0319 1.0285 1.0297 1.0297 1.412 1.4819 1.4758 1.0866 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 9 9 12 10 7 7 11 8 8 13 5 5 18 6 6 20 3 3 10 4 4 9 1 1 5 3 3 4 2 2 6 3 3 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 12 14 14 12 11 16 16 13 17 17 18 19 19 20 21 21 10 11 11 9 13 13 5 9 9 4 15 15 6 10 10 108.6445 121.212 130.1404 105.4897 119.0935 119.5473 120.1082 123.4187 117.8743 118.7059 108.321 111.372 112.8135 110.6373 110.6538 110.5753 104.6747 117.0098 138.3153 110.1979 120.7505 129.0457 123.4776 120.1677 116.3391 110.9929 123.5505 125.4565 122.1583 123.671 114.1705 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 14 14 9 9 14 14 12 12 10 10 11 11 16 16 7 7 16 16 13 13 17 17 8 8 17 17 3 3 11 11 3 3 10 10 4 4 9 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 9 9 9 9 12 12 12 12 10 10 12 12 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 13 13 13 10 11 10 11 4 15 4 15 9 13 3 15 18 19 18 19 1 9 1 9 20 21 20 21 2 10 2 10 4 13 4 13 1 5 1 5 2 6 2 -0.0854 179.8016 179.3282 -0.7848 0.1456 -179.8573 -179.1984 0.7987 0.0834 179.2828 -0.1387 179.8643 2.346 -122.2771 -164.896 70.4809 6.2172 -172.3486 173.3861 -5.1796 61.1082 -61.8 -118.4934 118.5983 0.0938 -179.7758 179.6923 -0.1773 0.0018 -179.1122 -179.8467 1.0392 2.8127 -178.571 -177.3517 1.2646 -180.0721 -0.2048 -1.0396 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.09249999999992 AuxInfo=1/0/N:12,9,10,11,13,7,8,3,4,5,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,12.1,13.1/rA:21O1O1NN2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s1s5s9;s3s4;s2s6s10;s3;s12;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.539274 0.000000 3.567164 4.222373 0.000000 4.341316 3.600760 2.220852 0.000000 2.307589 4.255890 2.910531 4.613695 0.000000 4.515929 2.307754 4.546449 2.796398 5.812715 0.000000 2.739671 4.975559 4.271365 5.936708 1.382530 6.837148 0.000000 5.223777 2.739733 5.861456 4.178441 6.786825 1.382576 7.657193 0.000000 2.356574 2.929301 1.366491 2.266524 2.415015 3.725280 3.694878 4.914232 0.000000 3.053113 2.356606 2.172548 1.372412 3.698428 2.415030 4.913284 3.694886 1.374998 0.000000 1.254572 2.981602 2.474157 3.662270 1.406870 4.542114 2.421419 5.500962 1.426357 2.543689 0.000000 4.526298 4.479962 1.367179 1.314475 4.210751 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13258 0.85906 0.98507 0.85757 1.28486 1.06191 1.01140 0.40593 0.22847 0.32740 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0.50713 0.22903 0.49657 0.19093 0.51039 0.20758 0.51155 0.21411 0.51129 0.21318 0.51158 0.21466 -3.2558 -8.8678 -2.4637 9.7625 -33.6902 -83.5746 -73.1446 9.0206 6.2300 -3.7653 29.7796 -20.1048 -9.6748 9.0206 6.2300 -3.7653 -3.8301 -66.9810 0.0033 -21.5545 -9.3172 -28.0278 -1.2763 6.0679 -3.1972 8.9857 -1219.3559 -914.0611 -106.9675 55.8447 65.6812 22.9110 -8.2747 0.4485 -2.7086 -592.1640 -338.9640 -182.1208 -30.2267 14.9364 -0.7712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.09249999999992 AuxInfo=1/0/N:12,9,10,11,13,7,8,3,4,5,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,12.1,13.1/rA:21O1O1NN2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s1s5s9;s3s4;s2s6s10;s3;s12;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650264 0.000000 2.766400 4.381747 0.000000 4.641383 3.698146 2.251615 0.000000 2.341562 2.705894 3.672444 4.488333 0.000000 6.007520 2.331274 4.558073 2.760431 4.668628 0.000000 2.776234 3.818146 4.849519 5.884419 1.417450 5.967213 0.000000 7.154694 2.843030 5.944066 4.167414 5.504599 1.416877 6.659327 0.000000 2.404978 3.078763 1.392712 2.314128 2.421695 3.756343 3.731728 5.037864 0.000000 3.789965 2.437000 2.220273 1.409658 3.156279 2.394880 4.565568 3.744142 1.411962 0.000000 1.290583 3.366256 2.451598 3.789655 1.367548 4.782383 2.400922 5.884277 1.481919 2.704629 0.000000 4.135004 4.629355 1.385674 1.346433 4.676906 4.078476 5.977431 5.493207 2.256914 2.194039 3.636969 0.000000 4.707641 1.286669 3.671080 2.508472 3.297091 1.376305 4.618410 2.459625 2.607075 1.475781 3.452130 3.598998 0.000000 2.437300 5.192304 1.024335 3.248800 3.986965 5.565567 4.953845 6.939570 2.113636 3.198476 2.634297 2.190757 4.612058 0.000000 4.915203 5.687199 2.182916 2.165871 5.714607 4.908574 6.977091 6.298771 3.295984 3.251349 4.598784 1.086612 4.603555 2.649425 0.000000 3.275788 1.701533 3.970924 4.224200 1.052026 3.840277 2.141649 4.537943 2.588684 2.816580 2.102462 4.713461 2.516552 4.508496 5.794747 0.000000 6.298039 3.235920 4.420213 2.308344 5.293036 1.024612 6.655128 2.101154 3.921808 2.512912 5.161831 3.648946 2.073331 5.444094 4.314002 4.583524 0.000000 2.274827 4.636516 4.769989 6.160402 1.998401 6.642173 1.031925 7.459868 3.881990 4.953636 2.416801 6.028094 5.270568 4.660855 6.947735 2.939190 7.232082 0.000000 3.476619 4.101442 5.512641 6.448015 2.032104 6.324202 1.028477 6.900518 4.368996 5.106462 3.099279 6.605298 5.016666 5.635065 7.613692 2.551488 7.069091 1.716287 0.000000 7.270760 2.859730 6.289359 4.669260 5.502446 2.023951 6.541115 1.029745 5.298007 4.105749 6.004172 5.950975 2.760267 7.252625 6.796082 4.500670 2.772036 7.366686 6.831398 0.000000 7.303067 2.867156 6.303120 4.670598 5.508332 2.024139 6.592373 1.029735 5.311126 4.110441 6.021029 5.958464 2.764753 7.271902 6.802483 4.522938 2.772709 7.453936 6.679555 1.692937 0.000000 1.0934280 0.6147717 0.3949057 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4123 LenP2D= 14332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.33D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -673.024526075489 -671.367152971938 1.657373103552 -672.585904092426 -1.218751120488 -673.340003161974 -0.754099069547 -673.352251425115 -0.012248263141 -673.365002485126 -0.012751060011 -673.367633447544 -0.002630962419 -673.368119617568 -0.000486170023 -673.368180922198 -0.000061304630 -673.368202564850 -0.000021642652 -673.368203565034 -0.000001000184 -673.368185568105 0.000017996929 -673.368185652020 -0.000000083915 -673.368185624328 0.000000027692 -673.368185714208 -0.000000089880 -673.368185730516 -0.000000016308 -673.368185730727 -0.000000000211 -673.368185730811 -0.000000000084 -673.368185730835 -0.000000000024 -673.368185730836 -0.000000000001 -673.368185731 20 6.716165885989e+02 -3.179650819788e+03 1.033568812850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28094429e+00 -3.48884591e+00 -9.69282648e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004803644 0.001807030 0.006066505 -0.000645915 0.014762275 -0.003657031 -0.017082879 -0.019364438 -0.002799646 0.027192232 -0.008628340 -0.002091169 0.022141637 -0.024239234 0.000904619 -0.025783498 -0.026781502 0.002724679 -0.022651519 0.004125723 -0.005394104 0.022057554 0.007386894 -0.001258193 -0.003072870 0.001470495 -0.003618607 0.013347703 0.004110312 0.003268240 -0.026555834 0.042110135 0.011683766 -0.007021573 -0.040482316 0.000152347 0.030556081 0.033520706 -0.005397723 -0.005458108 -0.002823126 0.002619802 0.001130136 -0.005333604 0.000538994 0.005579005 -0.011318324 -0.007464385 -0.007497238 -0.013589614 0.000829895 -0.000961386 0.016275054 -0.011579004 -0.011781687 0.005561847 0.015500697 0.006595808 0.010970644 0.014558817 0.004715997 0.010459382 -0.015588499 0.042110135 0.014943933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.458473263231 -673.460413642669 -0.001940379438 -673.459799791510 0.000613851159 -673.460486876944 -0.000687085434 -673.460528567628 -0.000041690684 -673.460530756860 -0.000002189233 -673.460506751733 0.000024005128 -673.460506535249 0.000000216484 -673.460506909444 -0.000000374195 -673.460506938691 -0.000000029247 -673.460506946097 -0.000000007407 -673.460506947088 -0.000000000991 -673.460506947171 -0.000000000083 -673.460506947176 -0.000000000005 -673.460506947 14 6.705722385236e+02 -3.162100107645e+03 1.024827799899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759080 -18.736476 -14.079850 -14.060627 -14.051072 -14.028820 -14.027056 -14.020169 -10.023969 -10.008505 -9.984718 -9.975064 -9.957652 -0.977569 -0.966796 -0.953105 -0.904844 -0.892566 -0.831617 -0.759018 -0.751842 -0.707151 -0.615410 -0.585666 -0.579386 -0.546603 -0.537738 -0.489902 -0.483852 -0.472794 -0.448001 -0.442650 -0.437031 -0.423926 -0.416522 -0.376818 -0.369456 -0.361532 -0.349023 -0.281633 -0.269240 -0.261192 -0.241461 -0.239657 -0.235269 -0.222568 -0.214503 -0.178897 -0.090788 -0.049077 0.000744 0.041029 0.050736 0.062632 0.074055 0.084640 0.096812 0.105257 0.119164 0.125318 0.139010 0.141328 0.148204 0.167407 0.187302 0.208345 0.228251 0.239700 0.240536 0.252333 0.266562 0.285448 0.303075 0.309516 0.312668 0.328173 0.335743 0.352343 0.377796 0.384457 0.395636 0.409474 0.415081 0.421973 0.432464 0.452110 0.457626 0.470646 0.482563 0.495410 0.504035 0.506491 0.531895 0.535126 0.550439 0.564143 0.583502 0.588610 0.613162 0.634523 0.636979 0.649514 0.698934 0.704359 0.749211 0.762262 0.808642 0.820077 0.835497 0.847174 0.876353 0.887161 0.903535 0.921927 0.923817 0.949124 0.962236 1.000525 1.023787 1.049840 1.070853 1.108774 1.117807 1.180403 1.227225 1.263043 1.342635 1.370873 1.400427 1.424241 1.506942 1.683507 1.700857 22.280495 22.447782 22.549561 22.596768 22.694272 31.389299 31.401843 31.436236 31.465600 31.479321 31.538252 41.540362 41.559502 29.117884 29.118676 22.043804 22.046546 22.045325 22.050453 22.049879 22.046779 15.956346 15.956229 15.955470 15.953848 15.952746 2.087584 2.152899 2.132339 2.272094 2.358956 2.124736 1.963122 1.971749 1.907718 1.835904 1.739592 1.702290 1.528896 1.578521 1.601745 1.625643 1.309326 1.687631 1.762041 1.627793 1.245096 1.574774 2.269210 1.519801 1.567377 2.281612 1.682952 1.833167 1.918302 2.134212 2.311090 1.589422 1.906845 2.227071 1.960623 2.025950 1.942218 2.173039 1.636116 1.623236 1.478427 2.219093 1.723666 1.685937 1.945163 1.887899 1.901579 1.424678 1.620451 2.012164 1.695123 1.361024 2.008704 1.700055 1.889514 1.825775 2.254881 1.320142 1.305063 1.849174 1.458094 2.507494 1.689625 1.883184 2.075069 2.198249 1.510489 2.673536 2.583804 1.582439 2.861584 2.119040 2.744819 2.091752 2.229677 2.672250 2.265427 1.878707 2.960856 2.778943 2.383299 2.069755 1.943723 2.215591 2.401003 1.950171 2.112853 2.206493 2.180638 2.516100 2.590992 2.403878 2.637455 2.816446 2.650667 2.551710 2.612369 2.795133 2.813097 2.935613 2.806959 2.724598 2.911401 2.972879 2.887922 2.956850 3.079131 2.859198 2.919263 3.090699 2.837230 2.816188 3.503070 3.328625 3.741808 3.749451 3.681926 4.115151 5.155345 5.176764 57.418659 57.399717 57.406951 57.389816 57.392440 80.091625 80.088026 80.067073 80.059265 80.059212 80.070282 105.844285 105.843701 6.705722385236D+02 PT2632.800S Wed Jun 7 14:51:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N N N C C C C C H H H H H H H H -0.154257 -0.191691 -0.379369 -0.066386 -0.454949 -0.441714 -0.421613 -0.439182 0.161470 -0.044640 0.220766 -0.265942 0.214511 0.315263 0.265730 0.263840 0.312492 0.282029 0.274342 0.275532 0.273768 0.00000 -14.02882 -14.02706 -14.02017 -10.02397 -10.00850 -9.98472 -9.97506 -9.95765 -0.97757 -0.96680 -0.95310 -0.90484 -0.89257 -0.83162 -0.75902 -0.75184 -0.70715 -0.61541 -0.58567 -0.57939 -0.54660 -0.53774 -0.48990 -0.48385 -0.47279 -0.44800 -0.44265 -0.43703 -0.42393 -0.41652 -0.37682 -0.36946 -0.36153 -0.34902 -0.28163 -0.26924 -0.26119 -0.24146 -0.23966 -0.23527 -0.22257 -0.21450 -0.17890 -0.09079 -0.04908 0.00074 0.04103 0.05074 0.06263 0.07406 0.08464 0.09681 0.10526 0.11916 0.12532 0.13901 0.14133 0.14820 0.16741 0.18730 0.20834 0.22825 0.23970 0.24054 0.25233 0.26656 0.28545 0.30307 0.30952 0.31267 0.32817 0.33574 0.35234 0.37780 0.38446 0.39564 0.40947 0.41508 0.42197 0.43246 0.45211 0.45763 0.47065 0.48256 0.49541 0.50404 0.50649 0.53190 0.53513 0.55044 0.56414 0.58350 0.58861 0.61316 0.63452 0.63698 0.64951 0.69893 0.70436 0.74921 0.76226 0.80864 0.82008 0.83550 0.84717 0.87635 0.88716 0.90353 0.92193 0.92382 0.94912 0.96224 1.00052 1.02379 1.04984 1.07085 1.10877 1.11781 1.18040 1.22723 1.26304 1.34264 1.37087 1.40043 1.42424 1.50694 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13252 0.85923 0.96674 0.87551 1.07202 1.21383 1.08825 0.28410 0.44308 0.41438 1.13246 0.85929 0.96145 0.87475 1.22940 1.08153 1.08311 0.41110 0.28652 0.41534 1.15920 0.83102 0.83965 0.73145 1.02138 0.99963 1.08957 0.15315 0.15893 0.40234 1.15981 0.83028 0.88635 0.77567 1.13084 0.89828 0.87853 0.29595 -0.00129 0.26897 1.15923 0.83104 0.83556 0.72889 0.97482 0.95915 1.13986 0.17024 0.13780 0.43033 1.15915 0.83120 0.82754 0.70712 0.94350 0.98145 1.16665 0.13333 0.18277 0.43579 1.15941 0.83105 0.85126 0.77963 0.88896 1.08866 1.05561 0.15651 0.38731 0.29655 1.15941 0.83106 0.85005 0.77024 1.15075 0.92132 0.96201 0.49249 0.18222 0.18302 1.17434 0.81395 0.76041 0.39014 0.93914 0.81081 0.83510 -0.04599 -0.04671 0.18027 1.17428 0.81398 0.75451 0.43542 0.88063 0.86584 0.86767 0.02511 -0.02092 0.22269 1.17441 0.81407 0.78096 0.21867 0.87468 0.84718 0.80743 0.09530 0.07096 0.16862 1.17437 0.81427 0.77819 0.42416 0.79260 0.94854 0.83846 0.10741 0.13440 0.20196 1.17450 0.81396 0.79027 0.21880 0.86301 0.87647 0.76001 0.03402 0.10479 0.16197 0.47475 0.16968 0.51032 0.21848 0.45067 0.14956 0.47930 0.15562 0.48700 0.19306 0.49804 0.20511 0.49654 0.19583 0.49676 0.19690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N N N C C C C C H H H H H H H H -0.349657 -0.334948 -0.386323 -0.123389 -0.366921 -0.368504 -0.494940 -0.502551 0.188530 -0.019218 0.147723 -0.214381 0.202197 0.355572 0.271199 0.399769 0.365084 0.319944 0.296849 0.307629 0.306338 0.00000 1.92878784e-01 -5.32661795e-01 -3.29682780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4902 -1.3539 -0.8380 1.6660 -81.2589 -64.8311 -72.0929 2.0036 3.9681 -7.4195 -8.5313 7.8966 0.6347 2.0036 3.9681 -7.4195 15.0767 6.7575 1.6629 9.7862 55.0607 -17.7739 10.5711 24.0044 12.4286 11.1906 -2211.4333 -955.2505 -195.6136 -112.2190 183.3370 80.7663 74.0586 82.4791 149.9808 -470.9925 -340.1339 -192.9204 10.2192 39.3290 -0.4831 0 -673.4605069 8.302E-9 9.475E-5 -6.342809,5.8709198,0.4718892,1.4896019,2.9501838,-5.5162409 C01 [X(C5H8N6O2)] 0.1928788 -0.5326618 -0.3296828 @ -0.000131708 -0.000100136 0.000072648 0.000047386 0.000036958 -0.000000180 0.000038264 -0.000102881 -0.000137767 -0.000062395 0.000073177 -0.000101648 -0.000304461 0.000157228 0.000114645 -0.000148653 -0.000020550 0.000067510 0.000210626 -0.000192478 -0.000106429 0.000151192 -0.000000430 -0.000000116 -0.000009209 0.000030720 0.000139714 0.000134582 -0.000103739 0.000033023 0.000090553 0.000172490 -0.000170282 -0.000051839 0.000014620 0.000170182 -0.000020307 -0.000060869 -0.000054947 -0.000009752 -0.000000528 -0.000033031 0.000015708 0.000013802 0.000019055 0.000106082 0.000050773 -0.000051633 0.000015253 0.000011933 -0.000043301 0.000017154 -0.000005151 -0.000020740 -0.000025201 -0.000038421 0.000117846 -0.000034427 0.000056574 0.000048225 -0.000028848 0.000006909 -0.000062772 176.09249999999992 AuxInfo=1/0/N:12,9,10,11,13,7,8,3,4,5,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,12.1,13.1/rA:21O1O1NN2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s1s5s9;s3s4;s2s6s10;s3;s12;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000072687 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H8N6O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.09249999999992 0 1 AuxInfo=1/0/N:12,9,10,11,13,7,8,3,4,5,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,12.1,13.1/rA:21O1O1NN2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s1s5s9;s3s4;s2s6s10;s3;s12;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21054.inp" -scrdir="/scratch/" chk=000072687-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 000072687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000103 0.023950 0.005365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.016085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.2395312163 146 344 146 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.09249999999992 AuxInfo=1/0/N:12,9,10,11,13,7,8,3,4,5,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,12.1,13.1/rA:21O1O1NN2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s1s5s9;s3s4;s2s6s10;s3;s12;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650265 0.000000 2.766400 4.381747 0.000000 4.641383 3.698146 2.251615 0.000000 2.341562 2.705894 3.672444 4.488333 0.000000 6.007520 2.331274 4.558074 2.760432 4.668629 0.000000 2.776235 3.818146 4.849519 5.884419 1.417450 5.967213 0.000000 7.154695 2.843031 5.944066 4.167414 5.504599 1.416876 6.659327 0.000000 2.404978 3.078763 1.392711 2.314128 2.421695 3.756344 3.731728 5.037864 0.000000 3.789965 2.436999 2.220273 1.409659 3.156279 2.394880 4.565568 3.744142 1.411962 0.000000 1.290584 3.366256 2.451598 3.789656 1.367548 4.782383 2.400922 5.884277 1.481920 2.704629 0.000000 4.135004 4.629355 1.385674 1.346434 4.676906 4.078477 5.977431 5.493207 2.256914 2.194040 3.636970 0.000000 4.707641 1.286669 3.671079 2.508472 3.297091 1.376306 4.618410 2.459625 2.607075 1.475780 3.452130 3.598998 0.000000 2.437300 5.192304 1.024335 3.248800 3.986965 5.565568 4.953846 6.939571 2.113636 3.198477 2.634298 2.190757 4.612057 0.000000 4.915203 5.687199 2.182916 2.165871 5.714606 4.908575 6.977091 6.298772 3.295984 3.251350 4.598784 1.086612 4.603555 2.649424 0.000000 3.275788 1.701533 3.970924 4.224200 1.052026 3.840277 2.141649 4.537943 2.588684 2.816579 2.102461 4.713461 2.516552 4.508496 5.794747 0.000000 6.298040 3.235920 4.420213 2.308344 5.293036 1.024612 6.655129 2.101154 3.921808 2.512912 5.161831 3.648947 2.073331 5.444094 4.314003 4.583525 0.000000 2.274827 4.636516 4.769989 6.160402 1.998400 6.642173 1.031925 7.459867 3.881990 4.953636 2.416801 6.028094 5.270568 4.660856 6.947735 2.939189 7.232083 0.000000 3.476620 4.101442 5.512641 6.448015 2.032105 6.324202 1.028477 6.900518 4.368996 5.106462 3.099279 6.605298 5.016666 5.635066 7.613692 2.551488 7.069091 1.716288 0.000000 7.270760 2.859730 6.289358 4.669260 5.502446 2.023951 6.541114 1.029745 5.298007 4.105749 6.004172 5.950976 2.760267 7.252626 6.796082 4.500670 2.772036 7.366686 6.831397 0.000000 7.303067 2.867156 6.303119 4.670598 5.508331 2.024138 6.592373 1.029735 5.311126 4.110440 6.021028 5.958464 2.764752 7.271902 6.802484 4.522938 2.772709 7.453935 6.679554 1.692936 0.000000 C5H8N6O2 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 0 176.09249999999992 AuxInfo=1/0/N:12,9,10,11,13,7,8,3,4,5,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,12.1,13.1/rA:21O1O1NN2NNNNC3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s1s5s9;s3s4;s2s6s10;s3;s12;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0934279 0.6147717 0.3949057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4123 LenP2D= 14332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.33D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -673.231122538996 -673.268679224136 -0.037556685140 -673.350027367692 -0.081348143556 -672.804144647470 0.545882720223 -673.407688506348 -0.603543858879 -673.447814915682 -0.040126409334 -673.459959457289 -0.012144541607 -673.460436105781 -0.000476648492 -673.460558365986 -0.000122260205 -673.460578075699 -0.000019709713 -673.460543530401 0.000034545298 -673.460542860846 0.000000669554 -673.460543741380 -0.000000880534 -673.460543765772 -0.000000024391 -673.460543812057 -0.000000046286 -673.460543813879 -0.000000001821 -673.460543814042 -0.000000000163 -673.460543814070 -0.000000000028 -673.460543814071 -0.000000000001 -673.460543814 19 6.705720375160e+02 -3.162099529169e+03 1.024827416622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 4.02D+02 1.23D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.99D+02 2.57D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 8.61D-01 1.14D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 5.71D-04 2.72D-03. 52 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 1.57D-07 3.78D-05. 12 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 1.48D-11 4.96D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.25D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.929 8.563 140.341 1.032 -1.219 48.704 279.802 18.034 303.625 3.685 -1.730 72.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.600S Wed Jun 7 14:54:38 2017 -18.75909 -18.73648 -14.07985 -14.06063 -14.05108 -14.02883 -14.02706 -14.02018 -10.02397 -10.00851 -9.98473 -9.97506 -9.95766 -0.97757 -0.96680 -0.95311 -0.90485 -0.89257 -0.83162 -0.75902 -0.75185 -0.70715 -0.61541 -0.58567 -0.57939 -0.54661 -0.53774 -0.48990 -0.48385 -0.47280 -0.44800 -0.44265 -0.43703 -0.42393 -0.41652 -0.37682 -0.36946 -0.36154 -0.34903 -0.28164 -0.26924 -0.26120 -0.24147 -0.23966 -0.23527 -0.22257 -0.21451 -0.17890 -0.09079 -0.04908 0.00074 0.04102 0.05073 0.06263 0.07405 0.08463 0.09679 0.10524 0.11916 0.12530 0.13901 0.14133 0.14820 0.16740 0.18726 0.20836 0.22819 0.23965 0.24050 0.25230 0.26648 0.28541 0.30305 0.30951 0.31265 0.32814 0.33574 0.35236 0.37776 0.38446 0.39561 0.40944 0.41507 0.42196 0.43246 0.45207 0.45761 0.47063 0.48255 0.49538 0.50403 0.50648 0.53191 0.53513 0.55043 0.56417 0.58351 0.58862 0.61315 0.63453 0.63696 0.64951 0.69895 0.70438 0.74920 0.76225 0.80862 0.82008 0.83546 0.84718 0.87635 0.88715 0.90353 0.92193 0.92381 0.94912 0.96222 1.00052 1.02378 1.04985 1.07086 1.10875 1.11776 1.18037 1.22723 1.26301 1.34262 1.37083 1.40042 1.42425 1.50693 1.68350 1.70087 22.28049 22.44777 22.54956 22.59677 22.69427 31.38929 31.40184 31.43623 31.46560 31.47932 31.53824 41.54035 41.55949 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N N N C C C C C H H H H H H H H -0.349631 -0.334956 -0.386259 -0.123293 -0.366925 -0.368499 -0.494968 -0.502565 0.188409 -0.019347 0.147769 -0.214448 0.202252 0.355561 0.271232 0.399780 0.365089 0.319964 0.296861 0.307632 0.306342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N N C C C C C -0.349631 -0.334956 -0.030698 -0.123293 0.032856 -0.003410 0.121857 0.111410 0.188409 -0.019347 0.147769 0.056783 0.202252 0.00000 1.95348424e-01 4.21986161e-01 4.61887949e-01 1.45928723e+02 8.56331222e+00 1.40341361e+02 1.03201403e+00 -1.21852828e+00 4.87043618e+01 -0.0007 -0.0001 0.0007 4.5048 6.6045 10.6898 66.9868 85.4576 98.2704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.9616 85.4248 98.2650 131.4913 142.4469 167.2694 180.7560 225.7625 234.4548 292.1497 295.7550 314.6942 356.1216 362.6699 475.5018 572.6551 596.9979 643.0586 704.0949 714.3371 755.2965 767.3830 786.9942 789.7665 807.7232 817.6900 863.9497 929.3500 934.2773 1014.5050 1087.4681 1094.6902 1151.1460 1204.3883 1223.7513 1270.2856 1281.9972 1290.5351 1315.2135 1348.3618 1387.3969 1446.1520 1482.1318 1522.5191 1549.6706 1578.6969 1606.2438 1654.9240 1673.7888 3034.5307 3249.3033 3384.7787 3396.6127 3514.2115 3514.9970 3523.5632 3533.4754 7.3221 1.6208 5.2617 4.2620 2.1086 6.1430 4.7986 1.3528 4.6299 4.1637 4.9434 6.9675 6.7520 4.4760 7.5512 7.8120 6.7495 5.2117 6.7479 1.1279 1.5627 3.7598 1.3704 1.5116 5.1831 1.5075 7.6085 8.1260 1.0757 3.6924 1.7969 3.6134 3.3516 2.5591 3.4951 2.7131 1.1612 1.4145 2.6719 2.9823 4.8962 2.9867 2.6917 2.9392 4.9500 6.7067 2.0329 1.1880 1.0619 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