Gaussian 09 GINC-KIMIK2028 CBGUSER 000146707 EM64L-G09RevD.01 20-Jul-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 160.0865 0 1 AuxInfo=1/0/N:11,12,9,10,6,8,7,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;s1;s2s3;;s5s6;s4;s7s8;s4s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26816.inp" -scrdir="/scratch/" chk=000146707.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 000146707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 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 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 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 (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 1 2 3 4 4 5 6 6 6 7 8 8 9 10 11 11 11 12 12 12 4 5 5 8 10 7 7 10 11 9 9 12 13 14 15 16 17 18 19 20 1.2874 1.2538 1.2537 1.34 1.3401 1.4222 1.3917 1.3876 1.4921 1.3916 1.3876 1.4902 1.0865 1.0806 1.0981 1.095 1.0949 1.0949 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 2 2 3 7 7 10 5 5 6 4 4 9 7 7 8 4 4 6 6 6 6 15 15 16 8 8 8 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 10 10 3 7 7 10 11 11 6 9 9 9 12 12 8 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 119.6267 118.0129 122.3604 122.2053 118.8914 118.9032 118.7928 121.9825 119.2247 120.9788 119.1295 119.8917 120.0735 119.3355 120.591 118.8012 121.9435 119.2553 120.0804 115.7333 124.1863 110.1036 112.0003 112.0048 104.9943 104.995 112.2549 110.3965 110.3984 111.8073 109.1136 107.5048 107.5103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 10 10 1 1 8 8 2 2 3 3 10 10 11 11 7 7 11 11 7 7 7 10 10 10 5 5 6 6 4 4 12 12 4 4 4 9 9 9 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 12 9 12 6 14 6 14 6 9 6 9 5 9 5 9 4 14 4 14 15 16 17 15 16 17 8 13 8 13 7 13 7 13 18 19 20 18 19 20 179.9586 -0.0324 -0.0004 -179.9915 -179.9689 0.0277 -0.0093 179.9874 -179.9629 -0.0005 0.0176 179.98 179.9622 0.0 -0.0014 -179.9635 0.0093 -179.9871 179.9738 -0.0225 -179.9955 -63.5702 63.5756 0.0411 116.4664 -116.3878 -179.9722 0.0266 -0.0093 179.9894 0.0097 -179.9891 -179.9994 0.0019 -60.2848 60.4447 -179.916 119.7241 -119.5463 0.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3709 LenP2D= 13241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.07D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00870 0.00895 0.01398 0.01638 0.01768 0.01964 0.02208 0.02228 0.02291 0.02355 0.02427 0.02485 0.06400 0.07278 0.07297 0.07451 0.09651 0.14863 0.15847 0.15994 0.16000 0.16006 0.16014 0.16021 0.16101 0.20802 0.23424 0.23892 0.24954 0.24999 0.25000 0.25126 0.26370 0.33112 0.33311 0.33836 0.34186 0.34211 0.34251 0.34252 0.34277 0.35196 0.35876 0.38048 0.41021 0.43163 0.44795 0.46302 0.49349 0.52220 0.59098 0.67807 0.78410 0.81818 RFO step: Lambda=-6.80299871D-07. 1 2 0.00031879 0.00000013 0.00000994 0.00000994 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.51103 2.45099 2.44883 2.66465 2.63221 2.77728 2.70283 2.64985 2.86130 2.67747 2.63511 2.83266 2.06335 2.06110 2.08425 2.08435 2.08436 2.08841 2.08843 2.08026 2.08985 2.09502 2.09831 2.15008 2.05681 2.07629 2.02610 2.20150 2.05559 2.14456 2.03620 2.10243 2.05899 2.02744 2.19676 2.12542 2.06997 2.08780 2.15512 1.98391 2.14416 1.92408 1.94219 1.94219 1.90445 1.90444 1.84445 1.93149 1.93153 1.92892 1.84816 1.91105 1.91097 3.14153 -0.00003 -0.00007 3.14155 -3.14154 0.00003 0.00007 -3.14155 3.14142 -0.00018 0.00012 -3.14147 3.14155 -0.00004 -0.00004 3.14156 -0.00001 -3.14158 3.14158 0.00001 -3.14153 -1.02598 1.02611 0.00006 2.11561 -2.11548 -3.14156 0.00004 0.00003 -3.14156 0.00002 -3.14157 3.14158 -0.00001 -1.02092 1.02233 -3.14093 2.12070 -2.11923 0.00070 -0.00021 -0.00007 0.00006 0.00034 -0.00023 -0.00014 -0.00006 0.00013 -0.00001 0.00022 -0.00012 -0.00001 0.00000 0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00009 -0.00007 0.00001 0.00003 -0.00004 0.00006 0.00001 -0.00007 0.00004 0.00004 -0.00008 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00006 0.00004 -0.00010 0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00041 -0.00004 0.00015 0.00083 -0.00049 -0.00046 -0.00017 0.00034 -0.00001 0.00059 -0.00010 -0.00006 -0.00002 0.00000 0.00007 0.00005 0.00005 0.00003 0.00003 0.00003 -0.00009 0.00020 -0.00011 0.00031 0.00023 -0.00037 0.00007 0.00009 -0.00016 -0.00017 0.00036 -0.00019 -0.00012 -0.00025 0.00038 0.00014 -0.00031 0.00017 0.00021 0.00000 -0.00021 0.00017 0.00018 0.00018 -0.00025 -0.00024 -0.00006 0.00004 0.00004 0.00009 0.00001 -0.00009 -0.00009 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00015 0.00014 -0.00015 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00011 0.00004 -0.00004 -0.00011 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00011 -0.00005 -0.00008 -0.00011 -0.00006 -0.00008 -0.00016 -0.00013 -0.00002 0.00028 -0.00026 -0.00020 -0.00013 0.00005 -0.00010 0.00009 -0.00034 -0.00004 0.00004 0.00003 0.00014 -0.00005 -0.00005 -0.00003 -0.00003 0.00005 -0.00011 0.00036 -0.00025 -0.00028 0.00005 0.00023 0.00016 0.00006 -0.00022 0.00042 -0.00020 -0.00022 0.00016 -0.00002 -0.00014 0.00008 0.00009 -0.00017 0.00008 0.00043 -0.00051 -0.00006 -0.00002 -0.00003 -0.00017 -0.00017 0.00046 0.00008 0.00008 -0.00014 0.00020 -0.00011 -0.00010 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00025 0.00029 0.00001 -0.00026 0.00029 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00029 0.00005 -0.00011 -0.00030 0.00005 -0.00012 -0.00057 -0.00017 0.00012 0.00111 -0.00076 -0.00066 -0.00030 0.00039 -0.00010 0.00068 -0.00044 -0.00009 0.00002 0.00003 0.00021 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00021 0.00057 -0.00036 -0.00003 0.00022 -0.00019 0.00023 0.00014 -0.00037 0.00025 0.00017 -0.00041 0.00004 -0.00027 0.00023 0.00022 -0.00022 0.00000 0.00028 0.00043 -0.00072 0.00011 0.00015 0.00015 -0.00042 -0.00041 0.00040 0.00012 0.00011 -0.00004 0.00021 -0.00021 -0.00019 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00015 0.00017 -0.00017 -0.00015 0.00004 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00036 0.00033 -0.00002 -0.00038 0.00032 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00040 0.00000 -0.00019 -0.00041 -0.00001 -0.00020 2.51046 2.45082 2.44896 2.66577 2.63145 2.77663 2.70253 2.65024 2.86120 2.67815 2.63467 2.83256 2.06337 2.06113 2.08445 2.08436 2.08436 2.08842 2.08843 2.08033 2.08964 2.09559 2.09795 2.15005 2.05704 2.07610 2.02633 2.20164 2.05521 2.14481 2.03636 2.10202 2.05903 2.02717 2.19699 2.12564 2.06974 2.08781 2.15540 1.98434 2.14344 1.92420 1.94234 1.94234 1.90403 1.90403 1.84485 1.93161 1.93164 1.92888 1.84836 1.91084 1.91079 3.14153 -0.00004 -0.00004 3.14158 -3.14154 0.00004 0.00004 -3.14157 3.14157 -0.00001 -0.00005 3.14156 -3.14159 -0.00001 -0.00001 3.14157 -0.00001 -3.14159 3.14159 0.00002 -3.14154 -1.02634 1.02644 0.00004 2.11524 -2.11516 3.14159 0.00001 0.00001 -3.14157 0.00002 -3.14159 3.14159 -0.00002 -1.02132 1.02233 -3.14112 2.12029 -2.11924 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000065 0.001512 0.000319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.732794e-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 1 2 3 4 4 5 6 6 6 7 8 8 9 10 11 11 11 12 12 12 4 5 5 8 10 7 7 10 11 9 9 12 13 14 15 16 17 18 19 20 1.3288 1.297 1.2959 1.4101 1.3929 1.4697 1.4303 1.4022 1.5141 1.4169 1.3944 1.499 1.0919 1.0907 1.1029 1.103 1.103 1.1051 1.1051 1.1008 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 8 2 2 3 7 7 10 5 5 6 4 4 9 7 7 8 4 4 6 6 6 6 15 15 16 8 8 8 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 10 10 3 7 7 10 11 11 6 9 9 9 12 12 8 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 119.7397 120.0359 120.2244 123.1905 117.8467 118.9628 116.087 126.1366 117.7764 122.874 116.6655 120.4605 117.9713 116.1637 125.8651 121.7775 118.6003 119.6222 123.4794 113.6694 122.8512 110.2419 111.2794 111.2793 109.1168 109.1162 105.679 110.6664 110.6683 110.5191 105.8917 109.495 109.4907 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 1 1 10 10 1 1 8 8 2 2 3 3 10 10 11 11 7 7 11 11 7 7 7 10 10 10 5 5 6 6 4 4 12 12 4 4 4 9 9 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 12 9 12 9 12 6 14 6 14 6 9 6 9 5 9 5 9 4 14 4 14 15 16 17 15 16 17 8 13 8 13 7 13 7 13 18 19 20 18 19 179.9965 -0.0017 -0.0039 179.9978 -179.9968 0.002 0.0037 -179.9976 179.9902 -0.01 0.0071 180.0069 -180.0025 -0.0022 -0.0023 179.998 -0.0006 -179.9992 179.9993 0.0007 -179.9967 -58.7843 58.7918 0.0035 121.2158 -121.2081 180.0021 0.0022 0.0019 -179.9981 0.0012 -179.9988 179.9993 -0.0008 -58.4945 58.5752 -179.9618 121.5074 -121.4229 -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 0 160.0865 AuxInfo=1/0/N:11,12,9,10,6,8,7,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;s1;s2s3;;s5s6;s4;s7s8;s4s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.135803 0.000000 6.152688 2.195256 0.000000 1.287358 4.873037 4.893034 0.000000 5.439579 1.253766 1.253703 4.152257 0.000000 3.526067 3.574802 2.746144 2.363281 2.448860 0.000000 4.017446 2.305996 2.306083 2.730175 1.422204 1.391669 0.000000 2.271265 4.094399 4.697598 1.340049 3.690351 2.753656 2.392161 0.000000 3.538371 2.707935 3.559580 2.363187 2.426109 2.409055 1.391589 1.387577 0.000000 2.252472 4.698105 4.131248 1.340081 3.704898 1.387558 2.392109 2.348170 2.753508 0.000000 4.736383 4.167962 2.509719 3.719109 2.914382 1.492103 2.522461 4.244989 3.792049 2.484625 0.000000 2.712518 5.053101 6.037420 2.444000 4.926202 4.243485 3.767389 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0.64856 -0.01670 -0.03698 -0.42575 -0.00314 -1.33312 -0.75281 0.00154 -0.00116 -0.42089 0.65765 -1.09371 -0.00012 0.66323 -0.11495 0.00087 -0.13006 0.15198 -0.20857 0.08215 -0.74778 -0.52504 0.13436 0.00196 0.00207 0.00137 -0.97525 -0.29112 -0.07743 -0.52555 -0.00304 -0.57133 -0.09593 -0.15730 -0.00534 -0.13543 -0.00066 -0.06590 0.00016 -0.48764 0.00030 -0.07063 -0.00041 0.00337 -0.49144 -0.97677 -0.93527 -0.34591 -0.26651 -0.15021 0.00237 0.14568 0.44471 0.20919 -1.19979 -0.01733 2.12473 -0.00276 -0.58193 -1.09935 -0.18431 0.78858 0.48274 -0.08982 0.05963 0.03821 -0.16754 -0.01002 -0.05603 0.03374 -0.02413 -0.08479 -0.13268 0.04928 0.03981 -0.00988 0.02562 -0.00682 -0.01260 -0.00069 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13266 0.85900 0.97450 0.96764 0.88161 1.33282 1.10629 0.20276 0.44063 0.41268 1.13266 0.85890 0.98357 0.92153 1.35134 0.92077 1.05348 0.43151 0.18787 0.36813 1.13265 0.85890 0.98308 0.92613 1.14002 1.14389 1.04701 0.31537 0.27408 0.37356 1.15928 0.83076 0.87612 0.58259 0.99175 1.06142 1.02579 0.02498 0.05778 0.34193 1.15951 0.83052 0.89562 0.58449 1.01794 0.96771 0.98975 0.16849 0.04291 0.30730 1.17434 0.81387 0.76208 0.36778 0.93798 0.92923 0.74612 -0.07275 -0.21698 0.19117 1.17420 0.81391 0.76125 0.31032 0.81570 0.95406 0.87901 -0.03175 -0.12094 0.22030 1.17425 0.81404 0.76683 0.25999 0.95747 0.83773 0.82052 -0.03415 -0.10600 0.18207 1.17432 0.81394 0.75476 0.56254 0.91946 0.97549 0.75148 0.05592 0.21330 0.20896 1.17423 0.81398 0.75981 0.48229 0.89694 0.91858 0.83667 0.10401 0.24414 0.19816 1.17415 0.81424 0.72655 0.72070 0.92093 0.88436 0.94660 0.16328 0.17998 0.24718 1.17413 0.81432 0.72635 0.70026 0.91284 0.89777 0.94876 0.15440 0.18857 0.23323 0.50727 0.19271 0.51126 0.17474 0.51592 0.26993 0.50745 0.23206 0.50749 0.23199 0.50687 0.23310 0.50692 0.23303 0.51212 0.25623 1.9302 -0.5655 0.0017 2.0113 -91.3454 -63.9108 -67.8140 11.7221 0.0012 0.0017 -16.9887 10.4459 6.5428 11.7221 0.0012 0.0017 4.1098 -9.7180 -0.0030 12.0473 9.4618 0.0324 -4.3281 0.9247 0.0057 -0.0118 -1988.7470 -776.1402 -76.6406 58.9348 0.0323 -9.8418 0.0181 -0.0095 -0.0132 -438.2233 -274.8962 -152.9318 -0.0078 -0.0101 -10.2251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,12,9,10,6,8,7,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;s1;s2s3;;s5s6;s4;s7s8;s4s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.255931 0.000000 6.378284 2.280719 0.000000 1.328778 4.959456 5.072580 0.000000 5.597974 1.297010 1.295868 4.269241 0.000000 3.660557 3.694116 2.874324 2.461981 2.547073 0.000000 4.130908 2.371280 2.384051 2.802249 1.469676 1.430275 0.000000 2.369149 4.107499 4.833426 1.410073 3.760884 2.876657 2.456186 0.000000 3.620197 2.714003 3.637217 2.403587 2.456916 2.471396 1.416855 1.394439 0.000000 2.357689 4.772473 4.267078 1.392903 3.782923 1.402240 2.403293 2.430203 2.765417 0.000000 4.850401 4.414114 2.761897 3.811832 3.120932 1.514135 2.625355 4.387411 3.901818 2.497555 0.000000 2.736898 5.102124 6.199280 2.469661 5.032918 4.371834 3.868578 1.498978 2.576944 3.765924 5.878836 0.000000 4.515813 2.323485 3.915099 3.398903 2.623189 3.450050 2.163514 2.154483 1.091879 3.857159 4.783451 2.824863 0.000000 2.500467 5.791230 5.016859 2.085566 4.722584 2.194345 3.423878 3.372103 3.851851 1.090686 2.732515 4.554637 4.943681 0.000000 4.744769 5.477347 3.855540 3.950246 4.193417 2.159781 3.506981 4.828910 4.627809 2.557505 1.102936 6.263469 5.604506 2.322555 0.000000 5.548463 4.372369 2.529682 4.478932 3.119379 2.172876 2.960737 4.921992 4.286680 3.242136 1.102992 6.402404 5.056076 3.510643 1.797184 0.000000 5.548384 4.372520 2.529836 4.478892 3.119443 2.172878 2.960782 4.922005 4.286725 3.242093 1.102994 6.402418 5.056145 3.510566 1.797180 1.758053 0.000000 2.688552 5.821908 6.825788 2.758099 5.702996 4.844186 4.495381 2.153501 3.299985 4.082550 6.308753 1.105140 3.598532 4.733375 6.592030 6.749281 6.975139 0.000000 2.689647 5.821209 6.825407 2.758703 5.702485 4.844294 4.495112 2.153533 3.299569 4.083021 6.308906 1.105150 3.597792 4.734068 6.592413 6.975285 6.749231 1.763957 0.000000 3.826575 4.813622 6.281531 3.399598 5.027303 4.920703 4.115062 2.148382 2.703626 4.573385 6.429784 1.100824 2.500143 5.466203 6.957265 6.870414 6.870632 1.801428 1.801388 0.000000 1.6307035 0.6857234 0.4856308 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3688 LenP2D= 13098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.14D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.444681316894 -605.389434936951 0.055246379943 -603.425734289057 1.963700647894 -605.569380247163 -2.143645958106 -605.688393252311 -0.119013005147 -605.607082082958 0.081311169352 -605.657152029478 -0.050069946520 -605.810448123206 -0.153296093728 -605.828311481709 -0.017863358503 -605.828612579534 -0.000301097824 -605.830600142752 -0.001987563218 -605.830891084563 -0.000290941811 -605.830923014930 -0.000031930367 -605.830929775530 -0.000006760600 -605.830931994121 -0.000002218592 -605.830921010732 0.000010983389 -605.830921106395 -0.000000095663 -605.830920944435 0.000000161960 -605.830921133954 -0.000000189519 -605.830921176921 -0.000000042967 -605.830921177285 -0.000000000364 -605.830921177358 -0.000000000073 -605.830921177462 -0.000000000104 -605.830921177459 0.000000000003 -605.830921177 24 6.043582854859e+02 -2.830662571548e+03 9.134883526596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59408190e-01 -2.22473538e-01 6.85480497e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.054261974 -0.010646557 -0.000000252 -0.005521422 0.056067434 -0.000006218 -0.041654901 -0.033561113 0.000011058 0.016467665 -0.014431216 -0.000061525 0.009743944 -0.000520166 -0.000013523 -0.006792557 -0.026450356 -0.000036616 0.007130950 0.008652426 -0.000007481 -0.016688525 0.063689653 0.000034569 0.005711882 0.005790261 0.000025910 -0.036290205 -0.018117264 0.000045299 0.010163891 -0.026561683 0.000093242 0.004015216 0.000385829 0.000063938 -0.002963645 0.001611829 0.000000139 0.001514747 -0.005184162 -0.000003037 0.007562091 -0.005072477 0.000000534 -0.008468727 0.003224671 -0.002009095 -0.008512902 0.003236494 0.001937194 0.007758858 -0.002149904 0.002200983 0.007790538 -0.002144924 -0.002273627 -0.005228872 0.002181225 -0.000001492 0.063689653 0.017262329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -605.854583330531 -605.855414302230 -0.000830971699 -605.855095132763 0.000319169467 -605.855425772294 -0.000330639531 -605.855441517822 -0.000015745528 -605.855444673550 -0.000003155728 -605.855393938659 0.000050734891 -605.855389038724 0.000004899935 -605.855393983875 -0.000004945151 -605.855394206373 -0.000000222498 -605.855394211566 -0.000000005193 -605.855394216490 -0.000000004924 -605.855394217126 -0.000000000636 -605.855394217156 -0.000000000030 -605.855394217162 -0.000000000006 -605.855394217 15 6.032286757252e+02 -2.793163385886e+03 8.955483148596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -18.802239 -18.801078 -18.777736 -14.215718 -14.160421 -9.993173 -9.990866 -9.978233 -9.976366 -9.957540 -9.921269 -9.918775 -1.110789 -1.037618 -0.954306 -0.859138 -0.786742 -0.769925 -0.710111 -0.669652 -0.645431 -0.611811 -0.554393 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22.703178 31.337920 31.384735 41.449130 41.501495 41.547240 29.116794 29.116946 29.119009 22.047031 22.045639 15.954163 15.955191 15.955227 15.953160 15.952667 15.955567 15.955570 2.482752 2.343059 2.809730 1.918704 2.024062 1.721346 1.668849 1.963348 1.570073 1.547881 1.990274 1.626883 2.031576 1.594255 2.138245 1.410541 1.422192 2.442714 1.371675 1.632895 0.992094 1.171603 1.341691 1.415720 1.364954 1.333427 2.044983 1.648940 2.379563 2.579101 2.432909 2.071334 2.512415 2.070921 1.712326 1.931032 2.530995 1.553709 2.702128 1.683067 1.380387 1.829571 1.325307 1.546334 1.658501 0.873252 1.819458 0.892347 1.576681 2.106879 2.235000 2.023892 1.404173 1.488865 1.489170 1.271742 1.740664 1.353965 1.778472 1.984303 1.454208 2.048859 1.711992 1.940966 2.250809 2.385713 2.108285 1.445052 1.461672 2.582147 1.678061 2.405580 2.153362 3.106205 2.522950 2.028173 3.135700 2.756687 2.421580 2.244625 2.228021 2.256490 2.661302 2.281779 2.455251 2.310206 2.297203 2.348689 2.341483 2.939972 2.654389 2.833660 2.570383 2.931515 2.893626 2.831233 2.901872 2.904826 2.519426 2.795438 2.534680 2.751156 2.795767 2.860285 3.003822 2.782954 2.942804 3.764955 3.720670 4.840521 5.042995 5.345202 57.408717 57.413261 57.404872 57.401130 57.390948 57.390857 57.387136 80.067014 80.070203 105.851604 105.846895 105.838891 6.032286757252D+02 PT724.400S 2017-07-20T15:42:50.000+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 O O O N N C C C C C C C H H H H H H H H -0.310572 -0.209759 -0.194698 0.047596 0.035765 0.367157 0.223959 0.327251 -0.430168 -0.428812 -0.777985 -0.750639 0.300015 0.314008 0.214152 0.260491 0.260517 0.260023 0.260051 0.231648 0.00000 -9.99317 -9.99087 -9.97823 -9.97637 -9.95754 -9.92127 -9.91877 -1.11079 -1.03762 -0.95431 -0.85914 -0.78674 -0.76992 -0.71011 -0.66965 -0.64543 -0.61181 -0.55439 -0.51159 -0.49385 -0.47566 -0.45817 -0.45171 -0.44395 -0.43968 -0.40452 -0.40179 -0.39550 -0.37957 -0.37192 -0.36904 -0.35975 -0.32431 -0.27086 -0.26863 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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 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 -18.80224 -18.80108 -18.77774 -14.21572 -14.16042 -9.99317 -9.99087 -9.97823 -9.97637 -9.95754 -9.92127 -9.91877 -1.11079 -1.03762 -0.95431 -0.85914 -0.78674 -0.76992 -0.71011 -0.66965 -0.64543 -0.61181 -0.55439 -0.51159 -0.49385 -0.47566 -0.45817 -0.45171 -0.44395 -0.43968 -0.40452 -0.40179 -0.39550 -0.37957 -0.37192 -0.36904 -0.35975 -0.32431 -0.27086 -0.26863 -0.26079 -0.24019 -0.22768 -0.22268 -0.14776 -0.08460 -0.08096 0.04006 0.04139 0.06592 0.08072 0.09826 0.09906 0.11092 0.12675 0.13395 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0.72642 0.00130 -1.20152 -0.83020 -0.00329 -0.18981 0.34451 0.00045 -0.19876 0.00473 0.19631 -0.70427 0.01153 0.12865 0.00033 0.00041 -0.84093 -0.00100 0.02822 0.17367 -0.59059 0.13334 0.00048 -0.29335 -0.15944 -0.21906 0.10964 0.00002 -0.13728 -0.00011 -0.46619 -0.00008 0.03828 -0.00009 0.06034 -0.36797 -1.19351 -0.51391 -0.66678 0.15595 -0.27879 0.01634 0.12721 0.44034 -0.10849 0.00117 -1.03121 0.00060 2.20229 -0.77525 -0.73918 0.31931 0.48306 -0.40397 0.01380 0.00649 0.13267 -0.23071 -0.00017 -0.04699 0.02862 -0.00914 -0.06793 -0.11991 0.04708 -0.04505 -0.00770 0.01652 -0.01118 -0.01808 -0.00193 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13276 0.85892 0.98242 0.96992 0.84898 1.33029 1.10151 0.20866 0.45241 0.41710 1.13276 0.85883 0.98983 0.93420 1.35677 0.87707 1.05268 0.44819 0.19048 0.37910 1.13275 0.85884 0.98967 0.93568 1.10337 1.13926 1.04579 0.31228 0.31120 0.38088 1.15944 0.83074 0.86905 0.66336 0.96315 1.02750 1.00969 0.04418 0.09744 0.35302 1.15965 0.83049 0.89199 0.64949 0.99155 0.94861 0.97120 0.16135 0.05238 0.31677 1.17442 0.81391 0.76076 0.40432 0.91941 0.91333 0.74158 -0.08392 -0.22580 0.19407 1.17432 0.81397 0.75843 0.38634 0.79262 0.92964 0.86494 -0.04510 -0.13103 0.22687 1.17440 0.81402 0.76952 0.30981 0.94524 0.80551 0.80543 -0.04983 -0.11338 0.19335 1.17433 0.81397 0.75300 0.57837 0.91158 0.96974 0.75362 0.04113 0.19846 0.21839 1.17433 0.81403 0.76007 0.50400 0.88214 0.90016 0.82512 0.09495 0.22751 0.21589 1.17418 0.81430 0.72585 0.73374 0.92022 0.87149 0.94415 0.17539 0.16623 0.23931 1.17416 0.81434 0.72515 0.71273 0.90083 0.90054 0.94375 0.15097 0.19195 0.23099 0.50319 0.20082 0.50814 0.19209 0.51113 0.27451 0.50320 0.23644 0.50320 0.23645 0.50177 0.23651 0.50177 0.23653 0.50857 0.26385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C H H H H H H H H -0.302962 -0.219897 -0.209730 -0.017567 0.026521 0.387908 0.229018 0.345939 -0.412596 -0.398191 -0.764852 -0.745402 0.295986 0.299766 0.214355 0.260356 0.260350 0.261717 0.261703 0.227576 0.00000 7.85450038e-01 -3.32806300e-01 -1.01770609e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9964 -0.8459 -0.0003 2.1682 -91.0588 -63.4951 -68.8620 12.4655 0.0023 -0.0004 -16.5869 10.9769 5.6100 12.4655 0.0023 -0.0004 10.1377 -17.1688 0.0082 12.5942 7.3553 0.0053 -3.7200 -0.0675 0.0018 -0.0004 -2067.5372 -824.3734 -78.2044 71.6058 0.0504 -2.8085 -0.0254 0.0140 -0.0403 -458.3472 -289.8044 -163.7963 -0.0269 0.0084 -10.2820 0 -605.8553942 6.155E-9 1.428E-4 -12.331919,8.1610299,4.170889,9.2677761,0.0016781,-0.0003309 C01 [X(C7H8N2O3)] 0.78545 -0.3328063 -0.0001018 @ -0.000189213 0.000093260 -0.000000138 0.000009466 -0.000067235 -0.000013639 -0.000025026 -0.000049120 -0.000013329 0.000182009 -0.000641182 -0.000000076 0.000162879 0.000114581 0.000039015 -0.000105154 0.000103232 -0.000001714 -0.000382751 -0.000172302 -0.000009759 -0.000230225 0.000379153 -0.000000824 0.000306865 0.000074732 -0.000000250 0.000300257 0.000230819 0.000000504 -0.000056137 0.000134623 -0.000001687 0.000029194 -0.000090598 -0.000001487 0.000006541 0.000004361 -0.000000081 -0.000062934 -0.000035745 0.000000096 -0.000001485 -0.000073595 0.000000049 0.000030920 -0.000029119 0.000023790 0.000030993 -0.000028853 -0.000022641 -0.000005264 0.000016429 0.000012802 -0.000004661 0.000013706 -0.000010448 0.000003726 0.000022853 -0.000000184 160.0865 AuxInfo=1/0/N:11,12,9,10,6,8,7,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;s1;s2s3;;s5s6;s4;s7s8;s4s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000146707 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,12,9,10,6,8,7,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;s1;s2s3;;s5s6;s4;s7s8;s4s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15584.inp" -scrdir="/scratch/" chk=000146707-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 000146707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 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 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 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 (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| 0.000663 0.000155 0.002352 0.000798 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.209082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.5309643731 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,12,9,10,6,8,7,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;s1;s2s3;;s5s6;s4;s7s8;s4s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.255931 0.000000 6.378285 2.280719 0.000000 1.328778 4.959457 5.072580 0.000000 5.597974 1.297010 1.295868 4.269241 0.000000 3.660557 3.694117 2.874325 2.461981 2.547074 0.000000 4.130908 2.371281 2.384052 2.802249 1.469676 1.430275 0.000000 2.369149 4.107500 4.833427 1.410073 3.760885 2.876658 2.456186 0.000000 3.620197 2.714003 3.637218 2.403587 2.456916 2.471396 1.416855 1.394439 0.000000 2.357689 4.772474 4.267079 1.392903 3.782924 1.402240 2.403294 2.430203 2.765417 0.000000 4.850401 4.414114 2.761898 3.811832 3.120932 1.514135 2.625355 4.387412 3.901818 2.497555 0.000000 2.736897 5.102124 6.199280 2.469661 5.032918 4.371834 3.868577 1.498977 2.576943 3.765924 5.878836 0.000000 4.515813 2.323485 3.915099 3.398904 2.623189 3.450050 2.163514 2.154483 1.091879 3.857159 4.783451 2.824863 0.000000 2.500468 5.791231 5.016860 2.085566 4.722584 2.194345 3.423878 3.372103 3.851852 1.090686 2.732515 4.554636 4.943681 0.000000 4.744769 5.477347 3.855540 3.950246 4.193417 2.159781 3.506981 4.828910 4.627809 2.557505 1.102935 6.263468 5.604505 2.322555 0.000000 5.548463 4.372369 2.529682 4.478933 3.119379 2.172877 2.960737 4.921993 4.286680 3.242137 1.102992 6.402404 5.056076 3.510644 1.797185 0.000000 5.548384 4.372521 2.529836 4.478892 3.119443 2.172878 2.960782 4.922005 4.286725 3.242093 1.102995 6.402417 5.056145 3.510566 1.797180 1.758053 0.000000 2.688552 5.821908 6.825788 2.758100 5.702996 4.844186 4.495381 2.153501 3.299984 4.082551 6.308753 1.105140 3.598532 4.733375 6.592030 6.749281 6.975140 0.000000 2.689647 5.821209 6.825407 2.758704 5.702485 4.844294 4.495111 2.153532 3.299568 4.083021 6.308906 1.105150 3.597792 4.734068 6.592412 6.975285 6.749231 1.763958 0.000000 3.826575 4.813623 6.281531 3.399598 5.027303 4.920703 4.115062 2.148381 2.703626 4.573384 6.429784 1.100824 2.500144 5.466203 6.957264 6.870415 6.870631 1.801427 1.801387 0.000000 C7H8N2O3 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 0 160.0865 AuxInfo=1/0/N:11,12,9,10,6,8,7,4,5,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20O1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;s1;s2s3;;s5s6;s4;s7s8;s4s6;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.6307033 0.6857234 0.4856307 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= 3916 NPrTT= 20376 LenC2= 3688 LenP2D= 13098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.14D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.446674905402 -605.389376850298 0.057298055104 -603.323618755630 2.065758094668 -605.460659496291 -2.137040740660 -605.656244017969 -0.195584521678 -605.622950187833 0.033293830135 -605.168906978032 0.454043209802 -605.822590560007 -0.653683581975 -605.852247217033 -0.029656657025 -605.854948902513 -0.002701685481 -605.855298302044 -0.000349399531 -605.855340708198 -0.000042406153 -605.855343741406 -0.000003033208 -605.855338918491 0.000004822914 -605.853897213072 0.001441705419 -605.855189031372 -0.001291818300 -605.855377061977 -0.000188030605 -605.855385330553 -0.000008268576 -605.855385520502 -0.000000189949 -605.855385535549 -0.000000015047 -605.855385539230 -0.000000003680 -605.855385539358 -0.000000000128 -605.855385539392 -0.000000000034 -605.855385539387 0.000000000005 -605.855385539 24 6.032286897004e+02 -2.793163310945e+03 8.955482713323e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 1.48D+03 3.58D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 1.10D+03 1.02D+01. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 3.69D+00 2.21D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 2.95D-03 6.02D-03. 47 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 5.16D-07 8.86D-05. 11 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 6.47D-11 8.80D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 6.90D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.818 5.251 120.982 0.005 0.006 49.080 589.190 84.584 308.346 0.027 0.025 74.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665.100S 2017-07-20T15:45:54.000+02:00 -18.80224 -18.80108 -18.77774 -14.21572 -14.16042 -9.99318 -9.99086 -9.97823 -9.97636 -9.95754 -9.92127 -9.91877 -1.11079 -1.03762 -0.95431 -0.85914 -0.78674 -0.76993 -0.71011 -0.66965 -0.64543 -0.61181 -0.55439 -0.51159 -0.49385 -0.47567 -0.45817 -0.45171 -0.44395 -0.43968 -0.40452 -0.40179 -0.39550 -0.37957 -0.37192 -0.36904 -0.35975 -0.32431 -0.27086 -0.26862 -0.26079 -0.24019 -0.22768 -0.22269 -0.14776 -0.08460 -0.08096 0.04006 0.04139 0.06591 0.08072 0.09826 0.09906 0.11092 0.12674 0.13395 0.14405 0.15047 0.15344 0.15552 0.15740 0.17881 0.18768 0.20996 0.21480 0.22584 0.23181 0.23300 0.27337 0.27464 0.28310 0.30092 0.31129 0.31368 0.32437 0.33716 0.34558 0.35502 0.36766 0.37891 0.38969 0.41627 0.43513 0.44364 0.46383 0.52669 0.53953 0.54933 0.55242 0.57437 0.58239 0.61194 0.61482 0.64735 0.67144 0.68341 0.70023 0.70501 0.73878 0.79443 0.82559 0.83857 0.85643 0.86797 0.88863 0.91306 0.94627 0.98188 1.00019 1.03421 1.04752 1.06688 1.07716 1.10279 1.12920 1.19745 1.27124 1.27739 1.30286 1.38131 1.41238 1.56343 1.63594 1.73338 22.27805 22.48261 22.55289 22.59226 22.61543 22.65658 22.70318 31.33792 31.38473 41.44913 41.50149 41.54724 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 O O O N N C C C C C C C H H H H H H H H -0.302964 -0.219898 -0.209719 -0.017562 0.026539 0.388016 0.228918 0.345912 -0.412571 -0.398193 -0.764905 -0.745356 0.295986 0.299758 0.214362 0.260362 0.260356 0.261703 0.261689 0.227566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.302964 -0.219898 -0.209719 -0.017562 0.026539 0.388016 0.228918 0.345912 -0.116585 -0.098435 -0.029825 0.005601 0.00000 7.68632127e-01 3.70009295e-01 1.01765313e-04 1.75817841e+02 5.25070872e+00 1.20981503e+02 5.42612116e-03 6.31114398e-03 4.90795767e+01 -0.0005 -0.0002 0.0003 8.3888 9.1695 10.1401 40.4505 87.8187 146.7506 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 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 40.4490 87.8182 146.7500 162.2890 216.5535 222.2907 250.5758 308.8660 331.6283 341.9239 351.5291 425.8488 450.5171 473.5293 583.2119 596.3707 632.5884 680.6809 718.6890 722.5023 747.9196 818.4573 862.3478 925.6503 992.6786 1027.5239 1040.8105 1045.8380 1049.5358 1161.9130 1193.4871 1206.3571 1250.1959 1276.0962 1296.4508 1337.9306 1374.6539 1408.3061 1410.5570 1442.1324 1452.5021 1456.7754 1466.1139 1511.3085 1526.7300 1634.1200 2994.9459 3002.7359 3069.9739 3091.3235 3105.3032 3122.0375 3190.3473 3204.2725 9.2772 5.0449 2.0448 1.3645 6.0465 1.2787 2.3873 3.2176 4.0714 4.8616 8.2283 8.6461 3.0243 5.4261 5.0838 4.6808 6.1985 5.1408 6.2711 5.1311 8.5393 3.9945 1.4181 1.3331 1.7421 1.3751 1.5180 3.4338 1.5112 3.3908 3.0154 9.3938 2.1754 2.7757 5.5289 6.3345 3.2801 1.2006 1.2653 1.0438 1.0447 1.1422 1.2276 3.1509 7.0908 6.6124 1.0376 1.0363 1.0961 1.0965 1.1016 1.1002 1.0920 1.0937 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