Gaussian 09 GINC-KIMIK2034 CBGUSER 000078545 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s4;s8s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3741.inp" -scrdir="/scratch/" chk=000078545.chk nprocshared=4 mem=7GB #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 000078545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 4 5 5 7 9 8 7 8 11 12 10 10 13 16 14 17 15 18 19 20 21 15 22 23 1.2811 1.252 1.2519 1.3961 1.3815 1.4257 1.4144 1.4003 1.4037 1.4014 1.3905 1.3887 1.4912 1.087 1.3967 1.0759 1.3941 1.0867 1.0948 1.0951 1.0949 1.3938 1.0869 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 2 2 3 7 7 8 4 4 6 5 5 6 4 4 10 8 8 9 6 6 14 7 7 15 9 9 9 19 19 20 11 11 15 12 12 14 4 4 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 13 13 13 14 14 14 15 15 15 7 9 9 3 8 8 8 11 11 6 12 12 6 10 10 10 13 13 9 16 16 14 17 17 15 18 18 19 20 21 20 21 21 15 22 22 14 23 23 121.0171 119.3585 119.6244 122.4964 118.7487 118.7548 119.0998 118.7783 122.1219 119.9711 119.7432 120.2857 122.0648 117.5107 120.4244 121.2721 118.2734 120.4544 119.6081 121.9731 118.4189 120.5398 129.4819 109.9783 120.0273 121.6721 118.3006 110.3494 111.8728 110.3347 107.5165 109.1323 107.5284 120.2595 120.0804 119.6601 120.1094 119.9617 119.9289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 9 9 1 1 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 4 4 13 13 4 4 4 10 10 10 6 6 17 17 7 7 18 18 11 11 22 22 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 9 9 9 9 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 12 6 12 10 13 10 13 6 10 6 10 4 12 4 12 5 10 5 10 14 17 14 17 15 18 15 18 9 16 9 16 8 16 8 16 19 20 21 19 20 21 15 22 15 22 14 23 14 23 12 23 12 23 179.9912 0.0005 -0.0045 -179.9952 -179.9958 -0.0178 -0.0001 179.9779 -179.9685 0.0033 0.0082 179.98 0.0044 179.995 -179.981 0.0096 179.9713 0.0002 -0.0438 179.9852 -0.0143 179.9631 -179.9992 -0.0218 179.9905 -0.0199 -0.0002 179.9894 -179.9771 0.0307 -0.0048 -179.9969 0.0047 179.9972 -179.9728 0.0196 60.2458 179.903 -60.4348 -119.7759 -0.1188 119.5435 0.0095 179.9947 -179.9719 0.0132 -0.0048 -179.9953 -179.9947 0.0148 0.0001 179.9906 -179.9851 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5271 LenP2D= 18400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.32D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00882 0.01352 0.01597 0.01833 0.01865 0.01906 0.01934 0.02026 0.02055 0.02086 0.02097 0.02119 0.02150 0.02154 0.02169 0.02172 0.02227 0.07268 0.07296 0.09574 0.12382 0.15398 0.16000 0.16000 0.16001 0.16004 0.16004 0.16036 0.21911 0.22053 0.23612 0.23744 0.24523 0.24782 0.24999 0.25000 0.25153 0.29845 0.33089 0.33697 0.34243 0.34262 0.34523 0.35178 0.35192 0.35254 0.35435 0.36589 0.37234 0.40988 0.42379 0.43000 0.45196 0.45723 0.45956 0.46107 0.46541 0.47184 0.48754 0.64653 0.69407 0.78617 0.81811 RFO step: Lambda=-1.14800665D-06. 1 2 0.00047360 0.00000016 0.00000025 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.50951 2.45230 2.44971 2.70411 2.62543 2.78255 2.72941 2.73212 2.71229 2.68175 2.65140 2.65566 2.83283 2.06327 2.64344 2.05823 2.64143 2.06420 2.08898 2.07999 2.08900 2.69202 2.06920 2.06849 2.08773 2.08675 2.10871 2.13976 2.05685 2.08658 2.03609 2.03742 2.20967 2.11060 2.04320 2.12938 2.16362 2.02050 2.09906 2.07562 2.03150 2.17607 2.13629 2.06945 2.07744 2.10936 2.06663 2.10719 2.08452 2.05813 2.14054 1.93172 1.93124 1.93174 1.91081 1.84567 1.91072 2.11412 2.07982 2.08925 2.09156 2.09436 2.09727 3.14151 -0.00006 -0.00006 3.14155 -3.14151 0.00003 0.00006 -3.14158 -3.14125 0.00033 -0.00022 3.14136 0.00002 -3.14159 -3.14158 0.00000 -3.14158 0.00003 0.00001 -3.14156 0.00000 -3.14159 3.14159 0.00000 3.14158 -0.00001 0.00001 -3.14158 3.14158 -0.00001 -0.00002 3.14157 -0.00002 3.14157 -3.14156 0.00004 1.01944 3.14085 -1.02102 -2.12221 -0.00079 2.12052 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00007 0.00006 0.00023 -0.00017 0.00014 0.00016 0.00019 0.00029 0.00014 0.00015 0.00038 -0.00002 0.00006 -0.00001 0.00014 0.00000 -0.00001 0.00000 0.00002 0.00007 0.00002 0.00020 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00008 -0.00008 0.00000 0.00005 -0.00008 0.00004 0.00025 0.00000 -0.00025 0.00007 0.00000 -0.00007 0.00006 0.00001 -0.00007 0.00002 0.00013 -0.00015 0.00004 0.00003 -0.00006 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 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 0.00002 0.00000 -0.00002 0.00002 0.00000 -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 -0.00003 0.00022 0.00010 0.00025 0.00011 0.00043 0.00025 0.00033 -0.00013 0.00000 0.00009 0.00008 0.00014 0.00005 0.00028 0.00007 0.00017 0.00001 0.00003 0.00012 0.00003 0.00011 0.00005 0.00004 0.00002 0.00008 -0.00010 0.00054 -0.00034 -0.00020 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 0.00011 0.00000 -0.00012 0.00007 -0.00006 -0.00001 0.00012 0.00011 -0.00022 0.00006 0.00034 -0.00040 0.00011 0.00008 -0.00019 0.00008 -0.00010 0.00007 -0.00010 0.00015 -0.00010 0.00001 -0.00019 0.00018 -0.00012 -0.00007 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00022 0.00021 0.00022 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00003 -0.00017 0.00011 -0.00003 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00021 0.00017 -0.00072 0.00016 -0.00025 0.00014 0.00017 0.00047 0.00039 0.00079 -0.00011 0.00003 -0.00010 0.00001 -0.00004 -0.00020 -0.00003 0.00005 0.00005 0.00004 0.00035 0.00004 0.00006 0.00011 -0.00004 -0.00007 -0.00049 0.00054 -0.00005 0.00046 -0.00019 -0.00027 0.00004 -0.00016 0.00011 0.00057 0.00017 -0.00074 0.00018 0.00010 -0.00028 0.00012 0.00002 -0.00015 0.00000 0.00054 -0.00054 0.00002 0.00016 -0.00018 0.00012 -0.00006 0.00011 -0.00013 0.00008 -0.00011 0.00011 0.00028 -0.00039 -0.00005 0.00022 -0.00017 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00005 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00033 0.00020 0.00009 0.00034 0.00021 0.00010 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00002 0.00027 -0.00047 0.00026 0.00018 0.00040 0.00050 0.00035 0.00039 0.00088 -0.00003 0.00016 -0.00006 0.00029 0.00003 -0.00003 -0.00002 0.00007 0.00017 0.00006 0.00045 0.00009 0.00010 0.00013 0.00004 -0.00017 0.00005 0.00020 -0.00025 0.00045 -0.00022 -0.00023 0.00008 -0.00018 0.00010 0.00068 0.00018 -0.00086 0.00025 0.00004 -0.00029 0.00024 0.00013 -0.00037 0.00006 0.00088 -0.00094 0.00012 0.00024 -0.00037 0.00019 -0.00015 0.00018 -0.00023 0.00023 -0.00021 0.00011 0.00010 -0.00021 -0.00017 0.00015 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00028 -0.00027 0.00025 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00044 0.00017 -0.00007 0.00045 0.00018 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 2.50959 2.45232 2.44997 2.70364 2.62569 2.78273 2.72980 2.73262 2.71264 2.68213 2.65229 2.65562 2.83300 2.06321 2.64372 2.05825 2.64140 2.06418 2.08905 2.08016 2.08907 2.69247 2.06929 2.06859 2.08786 2.08678 2.10854 2.13981 2.05705 2.08633 2.03654 2.03720 2.20944 2.11068 2.04302 2.12948 2.16430 2.02067 2.09821 2.07587 2.03154 2.17577 2.13653 2.06958 2.07707 2.10942 2.06751 2.10626 2.08464 2.05837 2.14017 1.93191 1.93108 1.93193 1.91058 1.84590 1.91051 2.11423 2.07991 2.08904 2.09139 2.09450 2.09729 3.14153 -0.00005 -0.00006 3.14155 -3.14153 0.00002 0.00006 -3.14158 -3.14153 0.00006 0.00003 -3.14157 0.00002 -3.14159 -3.14158 0.00000 -3.14158 0.00002 0.00002 -3.14157 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 0.00001 -3.14158 3.14158 -0.00001 -0.00002 3.14157 -0.00002 3.14157 -3.14157 0.00003 1.01988 3.14102 -1.02109 -2.12176 -0.00061 2.12045 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000079 0.002168 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.510666e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 4 5 5 7 9 8 7 8 11 12 10 10 13 16 14 17 15 18 19 20 21 15 22 23 1.328 1.2977 1.2963 1.431 1.3893 1.4725 1.4443 1.4458 1.4353 1.4191 1.4031 1.4053 1.4991 1.0918 1.3988 1.0892 1.3978 1.0923 1.1054 1.1007 1.1055 1.4246 1.095 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 2 2 3 7 7 8 4 4 6 5 5 6 4 4 10 8 8 9 6 6 14 7 7 15 9 9 9 19 19 20 11 11 15 12 12 14 4 4 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 13 13 13 14 14 14 15 15 15 7 9 9 3 8 8 8 11 11 6 12 12 6 10 10 10 13 13 9 16 16 14 17 17 15 18 18 19 20 21 20 21 21 15 22 22 14 23 23 119.6181 119.5618 120.8201 122.599 117.8489 119.5521 116.6593 116.7357 126.605 120.9286 117.0667 122.0047 123.9666 115.766 120.2674 118.924 116.3964 124.6795 122.4006 118.5706 119.0288 120.8577 118.4089 120.7334 119.4341 117.9222 122.6438 110.6793 110.6517 110.6807 109.4816 105.7492 109.4762 121.1301 119.1646 119.7052 119.8377 119.9978 120.1645 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1 1 9 9 1 1 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 4 4 13 13 4 4 4 10 10 10 6 6 17 17 7 7 18 18 11 11 22 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 9 9 9 9 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 12 6 12 10 13 10 13 6 10 6 10 4 12 4 12 5 10 5 10 14 17 14 17 15 18 15 18 9 16 9 16 8 16 8 16 19 20 21 19 20 21 15 22 15 22 14 23 14 23 12 23 12 179.9954 -0.0037 -0.0036 179.9973 -179.9953 0.0018 0.0037 -179.9992 -179.9803 0.0188 -0.0123 -180.0133 0.0009 -180.0 -179.9992 -0.0002 -179.9995 0.0015 0.0007 -179.9983 0.0 180.0 179.9998 -0.0002 179.9995 -0.0004 0.0004 -179.9995 179.9995 -0.0006 -0.0014 179.9985 -0.0012 179.9989 -179.9981 0.002 58.4094 179.9575 -58.5003 -121.5937 -0.0455 121.4967 0.0 -180.0003 -180.0 -0.0003 -0.0004 179.9995 179.9994 -0.0006 0.0002 -179.9997 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s4;s8s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.158588 0.000000 6.236557 2.195231 0.000000 1.281100 4.913913 4.971852 0.000000 5.497947 1.252002 1.251935 4.217598 0.000000 3.609787 3.591420 2.772792 2.433650 2.472494 0.000000 2.330996 4.732199 4.183928 1.396094 3.750743 1.414432 0.000000 4.073783 2.305903 2.305919 2.792921 1.425705 1.400311 2.426518 0.000000 2.298937 4.062169 4.705242 1.381487 3.686572 2.785685 2.400903 2.402038 0.000000 3.572287 2.673601 3.544412 2.414248 2.407795 2.422052 2.792580 1.390479 1.388659 0.000000 4.756035 4.153811 2.548759 3.704488 2.903631 1.403700 2.425419 2.453889 4.188977 3.718730 0.000000 2.754057 5.997511 5.092775 2.419562 4.913880 2.442092 1.401399 3.711487 3.679885 4.193953 2.797018 0.000000 2.723029 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5.812117 4.093258 2.100206 4.666727 2.818039 2.175731 3.439484 2.822859 4.977972 4.210336 1.089166 3.932403 6.471724 2.168013 3.448643 4.926009 0.000000 2.333294 6.987344 6.368807 2.600180 5.991193 3.473465 2.158436 4.618153 3.988197 4.791217 3.934811 1.092326 4.882619 3.451581 2.189561 5.860033 5.023930 0.000000 2.671699 5.774928 6.825303 2.748717 5.683922 4.863888 4.112405 4.495273 2.153972 3.299760 6.252768 5.035265 1.105438 6.871601 6.359725 3.578097 6.975809 4.889968 0.000000 3.806891 4.733238 6.236982 3.383440 4.973386 4.917683 4.598354 4.089419 2.150019 2.689808 6.347685 5.805316 1.100683 7.244497 7.021925 2.464634 6.864515 5.908863 1.801408 0.000000 2.672922 5.774164 6.824846 2.749378 5.683305 4.863954 4.112902 4.494922 2.154000 3.299264 6.252876 5.036058 1.105453 6.871981 6.360398 3.577245 6.975724 4.891034 1.762780 1.801359 0.000000 6.064203 6.486059 4.589039 5.328951 5.188719 3.451091 3.898923 4.723516 6.188830 5.917741 2.156059 3.430826 7.634436 1.094972 2.185006 6.854420 2.489140 4.359479 7.957698 8.306562 7.958053 0.000000 4.774522 7.646440 6.273281 4.593182 6.417000 3.966052 3.428109 5.407301 5.844843 6.160400 3.445820 2.163761 7.044943 2.189650 1.094599 7.239271 4.347883 2.534421 7.163106 7.958145 7.163915 2.517179 0.000000 0.7405331 0.6302878 0.3412086 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5256 LenP2D= 18251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.73D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.595290257118 -719.714402463127 -0.119112206009 -719.704446350385 0.009956112743 -715.958805812958 3.745640537426 -715.958627638423 0.000178174535 -714.704022038095 1.254605600328 -716.942831912166 -2.238809874071 -697.060173230719 19.882658681447 -717.810330374533 -20.750157143814 -719.651892870108 -1.841562495575 -719.205708325076 0.446184545033 -719.411297282436 -0.205588957360 -719.936467469983 -0.525170187547 -719.933422045322 0.003045424661 -719.995785782055 -0.062363736733 -720.004760166496 -0.008974384441 -720.007485184449 -0.002725017954 -720.007855962672 -0.000370778223 -720.007875080257 -0.000019117585 -720.007877118107 -0.000002037850 -720.007877743134 -0.000000625027 -720.007877748643 -0.000000005509 -720.007877760642 -0.000000011999 -720.007877761701 -0.000000001060 -720.007877761847 -0.000000000146 -720.007877761851 -0.000000000004 -720.007877762 26 7.179571601202e+02 -3.611853866092e+03 1.208862577943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15326639e+00 -8.12383913e-02 -1.02810974e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046011166 0.010109066 0.000002323 0.035263969 0.047430392 -0.000004657 0.028196908 -0.047609095 -0.000000206 0.029110450 0.008079552 0.000001963 -0.016160997 0.003113948 0.000020330 0.012592067 -0.011327795 -0.000027424 -0.003963124 -0.012383294 0.000001132 0.001328546 0.023061226 0.000013121 0.005812876 0.017647476 -0.000007413 0.001532776 -0.002394706 -0.000010082 -0.016684838 -0.048273367 -0.000018589 -0.016379597 -0.008023681 0.000021225 -0.002754915 0.000371671 0.000001402 0.005893035 0.000725103 -0.000014712 -0.016939866 0.001904764 0.000007296 0.003758870 -0.000960790 0.000006184 0.010716004 0.014590776 0.000012569 -0.002030287 0.007486246 -0.000009567 -0.008000559 0.002381665 0.002497023 0.005501108 -0.000638038 -0.000011009 -0.007958547 0.002397674 -0.002488129 0.002932006 -0.004776803 0.000000632 -0.005754719 -0.002911992 0.000006588 0.048273367 0.014858393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.032945312215 -720.033261134110 -0.000315821895 -720.033260938940 0.000000195170 -720.033247233409 0.000013705531 -720.033182315948 0.000064917461 -720.032496612674 0.000685703274 -720.033107484143 -0.000610871469 -720.033196094172 -0.000088610029 -720.033200530086 -0.000004435914 -720.033200561339 -0.000000031253 -720.033200566851 -0.000000005513 -720.033200567259 -0.000000000408 -720.033200567277 -0.000000000018 -720.033200567272 0.000000000005 -720.033200567 14 7.168158649032e+02 -3.571247864453e+03 1.189317097999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800162 -18.798302 -18.781857 -14.213629 -14.158768 -9.992668 -9.990154 -9.986846 -9.970684 -9.956122 -9.939466 -9.937515 -9.937128 -9.932646 -9.920857 -1.108342 -1.039336 -0.951412 -0.858860 -0.807202 -0.783990 -0.744799 -0.710065 -0.679474 -0.666872 -0.616919 -0.591148 -0.549818 -0.522182 -0.505311 -0.486915 -0.472344 -0.459833 -0.452609 -0.447432 -0.438078 -0.422449 -0.409966 -0.395946 -0.393748 -0.385304 -0.369666 -0.356099 -0.347168 -0.338649 -0.320934 -0.270872 -0.262821 -0.258576 -0.257860 -0.237895 -0.232468 -0.217417 -0.152233 -0.099030 -0.081097 -0.047801 0.009717 0.045676 0.068544 0.074201 0.093758 0.094265 0.112697 0.117510 0.122118 0.125386 0.150260 0.150726 0.153110 0.155817 0.168258 0.176215 0.192664 0.201632 0.213702 0.222569 0.226202 0.235551 0.241934 0.250566 0.263595 0.276627 0.281747 0.299209 0.301946 0.306301 0.314801 0.322568 0.336462 0.342000 0.342951 0.351900 0.354070 0.366721 0.380713 0.385146 0.403252 0.414265 0.422378 0.440755 0.444495 0.450204 0.490147 0.510536 0.513947 0.537002 0.552534 0.554126 0.566898 0.586105 0.596511 0.612879 0.632966 0.642089 0.646874 0.676617 0.680355 0.686717 0.716212 0.731949 0.739974 0.740544 0.808133 0.837325 0.853167 0.874461 0.899806 0.927862 0.949382 0.958731 0.971383 0.988152 1.014142 1.038360 1.049476 1.050591 1.091878 1.126172 1.143646 1.167754 1.231785 1.296945 1.309067 1.341848 1.373442 1.399617 1.460644 1.553534 1.637499 1.757470 22.246396 22.443503 22.509649 22.551291 22.580347 22.615254 22.651421 22.663614 22.706967 22.746648 31.342557 31.411499 41.450188 41.502742 41.556330 29.116684 29.116920 29.118767 22.047154 22.045396 15.954014 15.954613 15.953192 15.953800 15.952341 15.955403 15.955160 15.953900 15.953820 15.955428 2.482117 2.346100 2.809586 1.891140 1.609962 2.057794 1.627928 1.701368 1.862606 1.820367 1.609849 1.600927 1.855049 1.638116 1.543108 2.046252 1.598295 2.118938 1.409693 1.547548 2.011095 1.645620 1.406868 1.555577 1.488479 1.027913 1.283745 1.272846 1.513828 1.481320 1.187003 2.084714 1.440014 2.376147 1.511646 2.576186 2.446078 1.935520 2.352774 2.112734 1.506734 1.757610 1.779327 2.785920 2.477698 1.456979 1.976398 1.807921 1.352282 1.533701 1.945039 1.759594 1.594930 0.880064 2.041975 1.421371 1.910345 1.593757 2.293194 1.453778 1.068007 1.319917 1.770452 1.637118 1.383648 1.371264 2.026771 1.316379 1.801065 1.390388 1.993337 1.819619 2.249180 1.870106 1.448773 1.969041 1.449738 1.861891 2.147891 1.955939 2.118838 1.533002 2.286511 1.512075 2.396920 1.590899 2.274500 2.034464 1.611888 2.537771 3.114465 2.459737 2.407012 1.983425 2.296362 2.434223 3.506927 2.180667 2.248261 2.343207 2.312933 2.582649 2.642058 2.432249 2.354285 2.087411 2.284778 2.386913 2.334634 2.728841 2.880728 2.736422 2.683199 2.654349 2.863986 2.885214 2.894696 2.797260 2.945833 2.775872 2.518768 2.831160 2.854105 2.787147 2.759446 2.926206 2.758440 2.740856 3.014250 2.883318 3.868431 3.879321 3.133487 4.824100 5.085141 5.328771 57.410227 57.408200 57.412708 57.401720 57.408574 57.393061 57.399504 57.398218 57.391859 57.380387 80.066714 80.069283 105.851952 105.846318 105.838103 7.168158649032D+02 PT1149S 2017-06-13T09:36:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.278847 -0.206761 -0.216249 -0.082124 0.032991 0.201782 0.205953 0.271698 0.319353 -0.446145 -0.296399 -0.394692 -0.773430 -0.297552 -0.192613 0.296131 0.311971 0.299409 0.259594 0.235120 0.259538 0.245770 0.245502 0.00000 -9.99267 -9.99015 -9.98685 -9.97068 -9.95612 -9.93947 -9.93752 -9.93713 -9.93265 -9.92086 -1.10834 -1.03934 -0.95141 -0.85886 -0.80720 -0.78399 -0.74480 -0.71006 -0.67947 -0.66687 -0.61692 -0.59115 -0.54982 -0.52218 -0.50531 -0.48692 -0.47234 -0.45983 -0.45261 -0.44743 -0.43808 -0.42245 -0.40997 -0.39595 -0.39375 -0.38530 -0.36967 -0.35610 -0.34717 -0.33865 -0.32093 -0.27087 -0.26282 -0.25858 -0.25786 -0.23789 -0.23247 -0.21742 -0.15223 -0.09903 -0.08110 -0.04780 0.00972 0.04568 0.06854 0.07420 0.09376 0.09427 0.11270 0.11751 0.12212 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13275 0.85892 0.98195 0.96709 0.85805 1.32603 1.10018 0.21379 0.43661 0.41566 1.13276 0.85884 0.98967 0.93387 1.18572 1.04565 1.05589 0.35913 0.27768 0.37933 1.13274 0.85885 0.98862 0.93337 1.31658 0.92469 1.05048 0.42812 0.20429 0.38402 1.15943 0.83071 0.86306 0.69522 0.95746 1.02014 1.02051 0.06444 0.13818 0.35681 1.15965 0.83049 0.89130 0.65020 0.99420 0.94206 0.97397 0.17493 0.04418 0.31449 1.17432 0.81382 0.75326 0.46505 0.89013 0.93325 0.79100 -0.18501 -0.11568 0.21377 1.17433 0.81381 0.75876 0.38407 0.94004 0.81067 0.83691 -0.12614 0.02624 0.21470 1.17432 0.81393 0.75840 0.36728 0.78308 0.94311 0.85819 -0.07507 -0.13198 0.22651 1.17437 0.81400 0.76841 0.30799 0.87914 0.88057 0.80523 -0.03063 -0.11049 0.19136 1.17433 0.81396 0.75270 0.59202 0.94255 0.94340 0.74993 0.13018 0.11532 0.21687 1.17438 0.81398 0.75527 0.57034 0.98216 0.89359 0.73902 0.16769 0.02718 0.22355 1.17436 0.81403 0.75344 0.55379 0.95225 0.92040 0.75026 0.17327 0.05980 0.22041 1.17416 0.81433 0.72397 0.71963 0.94711 0.85543 0.94277 0.20788 0.14633 0.23135 1.17442 0.81408 0.75628 0.55227 0.91407 0.95168 0.73583 -0.03995 0.14921 0.23545 1.17442 0.81412 0.75717 0.55123 0.93141 0.93166 0.73891 0.03811 0.03695 0.23412 0.50304 0.20417 0.50600 0.18592 0.50569 0.18983 0.50164 0.23664 0.50903 0.26169 0.50164 0.23665 0.51419 0.24462 0.51403 0.24259 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.291031 -0.218535 -0.221744 -0.105969 0.024511 0.266082 0.166609 0.282216 0.320056 -0.431253 -0.347160 -0.372006 -0.762958 -0.243337 -0.208111 0.292789 0.308080 0.304474 0.261724 0.229287 0.261711 0.241186 0.243380 0.00000 -1.24742608e+00 -1.12452862e-01 -1.99103026e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1706 -0.2858 -0.0005 3.1835 -107.7793 -69.7093 -87.1326 5.9384 -0.0020 -0.0009 -19.5722 18.4977 1.0745 5.9384 -0.0020 -0.0009 -62.7058 -11.9372 0.0391 -15.6047 -28.9662 0.0143 3.9207 4.4372 0.0100 -0.0005 -2241.5509 -1626.4737 -93.3036 57.6828 -0.0308 14.5695 0.0057 -0.0023 0.0058 -638.8074 -331.3442 -350.5378 0.0114 0.0020 -16.6656 0 -720.0332006 7.342E-9 1.163E-4 -14.551457,13.7526233,0.7988337,4.4150892,-0.0014863,-0.000672 C01 [X(C10H8N2O3)] -1.2474261 -0.1124529 -0.0001991 @ -0.000067704 0.000010149 0.000000418 0.000061517 0.000034628 -0.000025587 0.000096023 -0.000202767 -0.000024407 -0.000072494 -0.000269641 -0.000002718 0.000016586 0.000260089 0.000070682 -0.000180597 0.000065164 -0.000002050 -0.000049747 0.000253681 0.000000214 0.000389139 -0.000337308 -0.000015646 0.000165595 0.000009540 -0.000000113 -0.000200235 0.000320341 -0.000001317 0.000150904 0.000135930 -0.000000813 -0.000060065 -0.000026381 0.000000150 -0.000094411 -0.000043234 -0.000002889 0.000143926 -0.000118915 -0.000000249 -0.000240371 0.000034779 0.000000072 -0.000043228 0.000022593 0.000000118 -0.000037861 -0.000128075 -0.000000103 -0.000012063 -0.000045837 0.000000261 0.000005380 0.000025136 0.000032552 0.000044772 0.000044871 0.000000055 0.000003213 0.000021958 -0.000028796 0.000001027 -0.000037114 0.000000357 -0.000019304 -0.000029587 -0.000000192 196.11859999999996 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s4;s8s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000078545 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s4;s8s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17870.inp" -scrdir="/scratch/" chk=000078545-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000141 0.004505 0.001253 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.151540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.0816776497 166 392 166 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s4;s8s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.253900 0.000000 6.438654 2.275333 0.000000 1.327974 4.966002 5.127115 0.000000 5.623721 1.297700 1.296330 4.296396 0.000000 3.706098 3.719880 2.920472 2.501653 2.576283 0.000000 2.385252 4.830298 4.353657 1.430952 3.849176 1.444340 0.000000 4.157214 2.374325 2.394057 2.829240 1.472463 1.445776 2.459727 0.000000 2.348235 4.093967 4.845196 1.389319 3.759209 2.885473 2.452542 2.461005 0.000000 3.620759 2.691087 3.622974 2.407009 2.435746 2.470576 2.802137 1.403063 1.405313 0.000000 4.836704 4.415163 2.827494 3.778913 3.125071 1.435285 2.451811 2.573918 4.316956 3.826422 0.000000 2.735179 6.153156 5.342984 2.430959 5.073065 2.504524 1.419119 3.784493 3.716403 4.219259 2.843237 0.000000 2.717436 5.049984 6.187451 2.455456 5.005502 4.382690 3.793605 3.860614 1.499071 2.572828 5.811432 4.881204 0.000000 4.997874 5.806866 4.169385 4.234093 4.520962 2.465033 2.803953 3.829609 5.114699 4.930661 1.398846 2.442255 6.548603 0.000000 4.132964 6.559172 5.267609 3.716164 5.340623 2.871514 2.432549 4.312870 4.882413 5.098119 2.458973 1.397786 6.165535 1.424555 0.000000 4.501134 2.284127 3.885272 3.392449 2.591443 3.452074 3.893971 2.150800 2.157803 1.091835 4.716796 5.310913 2.801908 5.913126 6.169324 0.000000 5.812118 4.093259 2.100206 4.666727 2.818040 2.175731 3.439484 2.822859 4.977972 4.210336 1.089166 3.932402 6.471724 2.168013 3.448643 4.926010 0.000000 2.333294 6.987345 6.368807 2.600181 5.991194 3.473466 2.158437 4.618153 3.988197 4.791217 3.934811 1.092326 4.882619 3.451581 2.189561 5.860033 5.023931 0.000000 2.671699 5.774928 6.825304 2.748717 5.683922 4.863888 4.112405 4.495273 2.153972 3.299760 6.252768 5.035264 1.105438 6.871601 6.359724 3.578097 6.975809 4.889968 0.000000 3.806891 4.733239 6.236982 3.383440 4.973386 4.917682 4.598353 4.089419 2.150018 2.689808 6.347684 5.805315 1.100682 7.244497 7.021925 2.464634 6.864515 5.908862 1.801407 0.000000 2.672922 5.774164 6.824846 2.749378 5.683304 4.863953 4.112902 4.494922 2.153999 3.299264 6.252876 5.036057 1.105452 6.871980 6.360397 3.577244 6.975723 4.891034 1.762780 1.801359 0.000000 6.064203 6.486059 4.589039 5.328950 5.188719 3.451091 3.898922 4.723515 6.188830 5.917740 2.156059 3.430826 7.634436 1.094972 2.185006 6.854420 2.489140 4.359479 7.957698 8.306562 7.958052 0.000000 4.774522 7.646440 6.273281 4.593182 6.417001 3.966052 3.428109 5.407300 5.844843 6.160399 3.445819 2.163762 7.044944 2.189650 1.094599 7.239271 4.347882 2.534421 7.163106 7.958144 7.163914 2.517178 0.000000 C10H8N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s4;s8s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7405331 0.6302878 0.3412086 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5256 LenP2D= 18251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.73D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.603898649286 -719.543471939801 0.060426709484 -717.563355593068 1.980116346733 -719.346839159932 -1.783483566864 -719.952320028162 -0.605480868230 -719.986780008814 -0.034459980652 -719.986108071301 0.000671937513 -720.016287023932 -0.030178952630 -720.032851892423 -0.016564868492 -720.033098076815 -0.000246184392 -720.033153989263 -0.000055912448 -720.033161850997 -0.000007861734 -720.033165163668 -0.000003312671 -720.033185962857 -0.000020799189 -720.033146134817 0.000039828040 -720.033183515683 -0.000037380865 -720.033187285016 -0.000003769333 -720.033187265072 0.000000019944 -720.033187300309 -0.000000035237 -720.033187307150 -0.000000006841 -720.033187307351 -0.000000000201 -720.033187307380 -0.000000000028 -720.033187307401 -0.000000000022 -720.033187307 23 7.168159469328e+02 -3.571248059510e+03 1.189317247620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 2.17D+03 4.41D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 1.45D+03 9.93D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 4.22D+00 1.94D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 3.48D-03 7.50D-03. 59 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 5.97D-07 7.82D-05. 15 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 6.70D-11 1.44D-06. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 1.47D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.575 0.388 194.415 -0.002 -0.004 54.975 754.260 49.871 466.385 -0.011 -0.007 83.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125.400S 2017-06-13T09:40:51.000+02:00 -18.80017 -18.79830 -18.78185 -14.21363 -14.15876 -9.99265 -9.99014 -9.98685 -9.97067 -9.95611 -9.93947 -9.93752 -9.93713 -9.93265 -9.92085 -1.10834 -1.03933 -0.95141 -0.85885 -0.80721 -0.78399 -0.74480 -0.71006 -0.67947 -0.66687 -0.61692 -0.59115 -0.54982 -0.52218 -0.50531 -0.48691 -0.47234 -0.45983 -0.45261 -0.44743 -0.43808 -0.42245 -0.40996 -0.39594 -0.39375 -0.38530 -0.36967 -0.35610 -0.34717 -0.33865 -0.32093 -0.27087 -0.26282 -0.25858 -0.25785 -0.23790 -0.23246 -0.21741 -0.15223 -0.09903 -0.08109 -0.04780 0.00972 0.04570 0.06856 0.07419 0.09376 0.09427 0.11270 0.11751 0.12212 0.12540 0.15027 0.15075 0.15312 0.15585 0.16826 0.17622 0.19268 0.20164 0.21371 0.22263 0.22620 0.23556 0.24195 0.25058 0.26362 0.27666 0.28177 0.29925 0.30194 0.30631 0.31480 0.32260 0.33647 0.34201 0.34299 0.35193 0.35405 0.36671 0.38073 0.38516 0.40326 0.41423 0.42238 0.44074 0.44450 0.45017 0.49013 0.51051 0.51394 0.53700 0.55255 0.55411 0.56691 0.58613 0.59652 0.61291 0.63296 0.64210 0.64689 0.67661 0.68035 0.68673 0.71623 0.73192 0.73998 0.74051 0.80812 0.83732 0.85317 0.87448 0.89982 0.92787 0.94939 0.95876 0.97140 0.98818 1.01416 1.03838 1.04949 1.05061 1.09187 1.12621 1.14365 1.16781 1.23180 1.29695 1.30907 1.34187 1.37345 1.39962 1.46065 1.55355 1.63751 1.75745 22.24640 22.44351 22.50966 22.55129 22.58035 22.61526 22.65142 22.66362 22.70698 22.74665 31.34256 31.41150 41.45018 41.50274 41.55633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.291015 -0.218534 -0.221736 -0.105963 0.024435 0.265950 0.166723 0.282349 0.320156 -0.431336 -0.347247 -0.371914 -0.763033 -0.243365 -0.208110 0.292793 0.308069 0.304464 0.261730 0.229292 0.261717 0.241182 0.243391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.291015 -0.218534 -0.221736 -0.105963 0.024435 0.265950 0.166723 0.282349 0.320156 -0.138543 -0.039178 -0.067450 -0.010294 -0.002183 0.035281 0.00000 -1.23539777e+00 2.05244203e-01 1.99261733e-04 2.01575477e+02 3.88210378e-01 1.94414685e+02 -2.33644823e-03 -4.06465594e-03 5.49754687e+01 -3.8949 -0.0008 0.0001 0.0007 1.9139 8.9118 33.2129 79.0782 124.8020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1848 79.0593 124.7980 139.0072 178.1890 220.3277 249.1645 267.1946 339.9763 351.9356 352.3134 407.0297 419.2822 444.7273 498.4896 502.0459 559.9670 615.4980 636.3053 666.0460 690.4117 705.3293 725.3916 761.4617 786.9416 789.3470 898.7739 931.1161 940.9989 974.6016 992.2167 1012.1837 1017.6399 1035.4535 1046.0507 1095.7161 1159.0011 1177.3962 1191.9364 1204.3410 1248.2290 1273.2811 1306.4950 1342.7307 1349.6838 1394.4272 1409.7156 1419.0802 1443.1432 1444.4111 1462.9954 1523.3720 1550.2957 1605.2426 1618.9899 2992.3452 3065.8196 3120.8514 3145.7497 3164.4365 3188.3835 3189.9682 3213.5733 13.8744 5.3988 4.0583 3.6600 1.1286 7.0077 4.1212 3.6206 10.2392 6.2673 5.8032 10.8592 3.3991 5.9555 3.3968 7.1447 4.6055 7.1604 5.2102 4.4649 6.4182 8.2651 6.3221 4.3706 5.8894 1.4271 1.4026 1.3234 5.4506 5.2662 1.3468 1.3230 1.7916 1.9498 1.5127 2.4091 1.4136 1.7773 3.4161 1.8952 3.7780 2.2076 5.1834 7.9304 3.2974 4.1841 1.2953 2.6509 2.5182 1.0437 1.2838 4.5082 6.4307 7.1772 6.6144 1.0379 1.0959 1.1002 1.0878 1.0939 1.0959 1.0918 1.0938 0.0090 0.0199 0.0372 0.0417 0.0211 0.2004 0.1507 0.1523 0.6973 0.4574 0.4244 1.0600 0.3521 0.6940 0.4973 1.0610 0.8508 1.5982 1.2429 1.1670 1.8025 2.4226 1.9600 1.4931 2.1489 0.5239 0.6676 0.6760 2.8436 2.9471 0.7812 0.7986 1.0931 1.2317 0.9752 1.7041 1.1188 1.4516 2.8595 1.6196 3.4681 2.1087 5.2129 8.4241 3.5390 4.7934 1.5166 3.1453 3.0900 1.2830 1.6189 6.1640 9.1062 10.8964 10.2147 5.4755 6.0687 6.3134 6.3426 6.4537 6.5639 6.5458 6.6554 0.1137 8.1732 0.9232 0.0332 1.3848 3.6344 0.1820 2.0567 1.9865 1.2469 6.7702 4.3423 2.6504 1.8449 0.0298 7.4327 9.0747 4.6381 6.2258 11.8960 0.2179 9.4454 4.3889 15.3292 3.2139 77.0517 0.0209 14.1872 5.3756 19.2052 5.1214 0.1126 4.4592 13.0738 8.1520 24.4692 19.4598 180.6210 320.8348 27.9617 62.5617 15.0618 52.0669 102.6161 29.2689 6.0005 34.8638 6.9070 17.7318 16.6102 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