Gaussian 09 GINC-KIMIK2035 CBGUSER 000245129 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.13690319999995 0 1 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22FO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3738.inp" -scrdir="/scratch/" chk=000245129.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 12 12 13 14 14 15 10 7 4 5 8 6 9 7 10 7 11 12 16 14 17 13 15 18 13 19 20 15 21 22 1.3271 1.201 1.4799 1.4326 1.3818 1.4286 1.3821 1.5019 1.3807 1.5089 1.3791 1.414 1.0873 1.413 1.0872 1.4134 1.4131 1.0909 1.3888 1.0921 1.0897 1.3908 1.0906 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 7 2 2 5 3 3 12 4 4 14 1 1 5 6 6 15 8 8 13 10 10 12 9 9 15 11 11 14 3 3 3 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 14 14 14 15 15 15 5 8 8 6 9 9 7 10 10 7 11 11 5 6 6 12 16 16 14 17 17 5 13 13 15 18 18 13 19 19 12 20 20 15 21 21 14 22 22 108.1797 130.5987 121.2216 108.3788 130.9975 120.6237 109.6497 118.5592 131.7911 109.4991 121.1418 129.3591 128.3721 127.3352 104.2927 118.5778 121.3239 120.0983 118.113 121.5659 120.3211 120.2873 118.3888 121.3239 118.1444 121.0545 120.8011 121.5044 118.8755 119.6201 118.8131 120.279 120.9079 121.1895 118.9111 119.8994 120.7877 119.1231 120.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 16 16 4 4 17 17 1 1 5 5 6 6 18 18 8 8 19 19 9 9 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 6 9 6 9 7 10 7 10 12 16 12 16 7 11 7 11 14 17 14 17 2 6 2 6 1 13 1 13 2 5 2 5 15 18 15 18 13 19 13 19 15 21 15 21 12 20 12 20 14 22 14 22 10 20 10 20 11 22 11 22 0.0015 -179.995 -179.9999 0.0036 -0.003 179.9969 179.9983 -0.0018 -179.9973 0.0048 0.0012 -179.9968 0.0006 -179.9964 179.9975 0.0006 179.9942 -0.0086 -0.0019 179.9952 -179.9888 0.0032 0.0113 -179.9967 179.9998 0.0015 -0.0003 -179.9986 179.9898 -0.0023 -0.0135 179.9943 0.0014 -179.9972 -179.9949 0.0065 -0.0002 180.0 179.9979 -0.002 0.0013 -179.9982 -179.9959 0.0046 -179.9989 0.0005 -0.0006 179.9988 -0.002 179.9975 179.9966 -0.0039 -0.0001 -179.9995 179.9997 0.0004 0.0006 -179.9988 -179.9998 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5075 LenP2D= 17865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.05D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00695 0.01237 0.01437 0.01598 0.01673 0.01715 0.01807 0.02006 0.02009 0.02066 0.02068 0.02074 0.02084 0.02127 0.02131 0.02186 0.02191 0.02206 0.02213 0.14722 0.15998 0.16000 0.16000 0.16000 0.16002 0.16021 0.20298 0.22006 0.22139 0.22691 0.24057 0.24563 0.24985 0.25000 0.25016 0.25042 0.29283 0.31143 0.34052 0.34579 0.34723 0.34750 0.34839 0.34866 0.35133 0.35165 0.36205 0.38596 0.40719 0.41068 0.42313 0.42831 0.45493 0.46250 0.47248 0.47417 0.48429 0.49958 0.50924 0.97947 RFO step: Lambda=-2.79499040D-06. 1 2 0.00045371 0.00000049 0.00000027 0.00000016 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 D55 D56 D57 D58 D59 D60 2.64218 2.38041 2.81113 2.70446 2.65511 2.69209 2.65672 2.85204 2.64479 2.84740 2.65111 2.68603 2.06829 2.68507 2.07017 2.67073 2.68145 2.06899 2.66859 2.06933 2.06708 2.67740 2.07063 2.06952 1.88906 2.28286 2.11126 1.89424 2.29166 2.09728 1.90530 2.07648 2.30140 1.90853 2.12508 2.24958 2.23994 2.21559 1.82765 2.07027 2.11733 2.09559 2.06605 2.12157 2.09557 2.10514 2.06067 2.11738 2.06240 2.09942 2.12137 2.11679 2.08946 2.07693 2.07419 2.08653 2.12247 2.11510 2.08406 2.08402 2.10047 2.09437 2.08835 0.00000 3.14159 3.14158 -0.00002 -0.00002 3.14159 3.14158 0.00001 -3.14159 -0.00001 -0.00001 3.14157 0.00002 3.14159 -3.14157 0.00000 -3.14158 0.00002 0.00001 -3.14157 3.14147 0.00004 -0.00015 -3.14158 3.14156 0.00000 -0.00001 -3.14157 -3.14147 -0.00004 0.00015 3.14159 -0.00001 -3.14159 3.14155 -0.00003 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14157 -0.00002 -3.14157 0.00002 -0.00001 3.14158 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14158 3.14159 -0.00001 0.00031 -0.00066 -0.00002 0.00043 -0.00028 0.00016 -0.00020 -0.00025 -0.00027 -0.00016 -0.00009 -0.00007 -0.00004 -0.00005 -0.00006 -0.00008 -0.00013 0.00000 -0.00005 0.00000 -0.00010 -0.00015 -0.00003 -0.00003 -0.00003 -0.00004 0.00007 -0.00009 0.00007 0.00002 -0.00006 -0.00033 0.00039 0.00006 -0.00007 0.00000 -0.00002 -0.00009 0.00011 0.00006 -0.00008 0.00002 -0.00002 -0.00005 0.00007 -0.00024 -0.00010 0.00033 0.00001 -0.00007 0.00006 -0.00001 -0.00002 0.00003 -0.00013 0.00018 -0.00005 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00007 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00135 0.00069 -0.00004 0.00013 0.00001 -0.00010 0.00005 -0.00069 -0.00029 -0.00083 0.00011 -0.00040 -0.00010 -0.00039 -0.00014 -0.00055 -0.00044 -0.00011 0.00021 -0.00005 -0.00015 0.00010 -0.00006 -0.00008 -0.00006 0.00004 0.00002 -0.00018 0.00018 0.00000 -0.00015 -0.00052 0.00068 0.00006 0.00003 -0.00009 -0.00021 -0.00012 0.00033 0.00011 -0.00021 0.00010 -0.00010 -0.00007 0.00017 -0.00054 -0.00024 0.00079 -0.00009 -0.00042 0.00051 0.00005 0.00016 -0.00021 -0.00044 0.00042 0.00002 0.00011 0.00020 -0.00031 0.00005 0.00033 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00101 0.00004 0.00107 -0.00056 0.00049 -0.00041 -0.00038 -0.00034 -0.00004 -0.00019 0.00011 -0.00001 0.00017 -0.00005 0.00016 -0.00001 0.00009 -0.00021 0.00005 -0.00018 -0.00034 -0.00002 -0.00001 0.00001 -0.00028 0.00026 -0.00021 0.00012 0.00008 -0.00015 -0.00101 0.00116 0.00014 -0.00020 0.00006 0.00008 -0.00029 0.00021 0.00025 -0.00037 0.00013 -0.00004 -0.00029 0.00033 -0.00065 -0.00030 0.00095 0.00008 -0.00019 0.00011 -0.00010 -0.00020 0.00030 -0.00035 0.00077 -0.00042 0.00003 0.00014 -0.00017 0.00005 0.00009 -0.00014 -0.00001 -0.00008 0.00009 0.00002 0.00018 0.00012 0.00009 0.00003 -0.00010 -0.00006 0.00000 0.00004 -0.00017 -0.00009 -0.00011 -0.00002 0.00008 0.00004 0.00000 -0.00004 0.00051 -0.00027 0.00059 -0.00020 0.00005 -0.00005 -0.00003 -0.00013 -0.00050 0.00027 -0.00059 0.00018 0.00003 -0.00002 0.00013 0.00008 -0.00003 0.00000 -0.00006 -0.00004 0.00002 0.00000 0.00005 0.00004 -0.00007 -0.00006 0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00120 -0.00032 0.00000 0.00120 -0.00055 0.00038 -0.00036 -0.00106 -0.00063 -0.00087 -0.00009 -0.00028 -0.00011 -0.00022 -0.00019 -0.00039 -0.00045 -0.00001 0.00000 0.00001 -0.00033 -0.00024 -0.00008 -0.00009 -0.00005 -0.00024 0.00028 -0.00038 0.00030 0.00008 -0.00031 -0.00154 0.00184 0.00020 -0.00017 -0.00003 -0.00013 -0.00041 0.00054 0.00036 -0.00059 0.00023 -0.00014 -0.00036 0.00049 -0.00119 -0.00054 0.00174 -0.00001 -0.00061 0.00063 -0.00005 -0.00003 0.00009 -0.00079 0.00119 -0.00040 0.00014 0.00035 -0.00048 0.00010 0.00042 -0.00052 0.00000 -0.00008 0.00009 0.00001 0.00017 0.00011 0.00009 0.00003 -0.00010 -0.00006 0.00000 0.00004 -0.00016 -0.00009 -0.00010 -0.00002 0.00008 0.00005 0.00000 -0.00004 0.00051 -0.00026 0.00057 -0.00019 0.00004 -0.00004 -0.00003 -0.00012 -0.00050 0.00026 -0.00058 0.00018 0.00003 -0.00002 0.00012 0.00007 -0.00002 0.00000 -0.00006 -0.00003 0.00001 0.00000 0.00005 0.00003 -0.00006 -0.00005 0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 2.64339 2.38009 2.81113 2.70566 2.65457 2.69248 2.65636 2.85097 2.64416 2.84653 2.65102 2.68575 2.06818 2.68485 2.06998 2.67034 2.68100 2.06898 2.66859 2.06933 2.06674 2.67716 2.07056 2.06944 1.88901 2.28263 2.11155 1.89386 2.29196 2.09736 1.90500 2.07494 2.30325 1.90873 2.12491 2.24955 2.23982 2.21518 1.82818 2.07063 2.11674 2.09582 2.06591 2.12121 2.09606 2.10395 2.06012 2.11912 2.06238 2.09880 2.12200 2.11674 2.08943 2.07702 2.07340 2.08772 2.12207 2.11524 2.08441 2.08354 2.10057 2.09479 2.08783 0.00000 3.14151 -3.14152 0.00000 0.00015 -3.14149 -3.14151 0.00004 3.14150 -0.00007 -0.00001 -3.14158 -0.00014 3.14150 3.14152 -0.00002 -3.14150 0.00007 0.00001 3.14158 -3.14121 -0.00023 0.00043 3.14142 -3.14158 -0.00004 -0.00004 3.14150 3.14122 0.00022 -0.00043 -3.14142 0.00002 3.14158 -3.14151 0.00004 -0.00002 -3.14159 3.14155 -0.00002 0.00001 3.14158 -3.14156 0.00001 3.14155 -0.00003 0.00001 -3.14157 0.00000 3.14158 -3.14156 0.00003 0.00002 -3.14159 3.14159 -0.00002 -0.00001 3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000659 0.000117 0.002015 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.602886e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 12 12 13 14 14 15 10 7 4 5 8 6 9 7 10 7 11 12 16 14 17 13 15 18 13 19 20 15 21 22 1.3982 1.2597 1.4876 1.4311 1.405 1.4246 1.4059 1.5092 1.3996 1.5068 1.4029 1.4214 1.0945 1.4209 1.0955 1.4133 1.419 1.0949 1.4122 1.095 1.0939 1.4168 1.0957 1.0951 -DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 5 3 3 6 3 3 7 4 4 7 2 2 5 3 3 12 4 4 14 1 1 5 6 6 15 8 8 13 10 10 12 9 9 15 11 11 14 3 3 3 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 14 14 14 15 15 15 5 8 8 6 9 9 7 10 10 7 11 11 5 6 6 12 16 16 14 17 17 5 13 13 15 18 18 13 19 19 12 20 20 15 21 21 14 22 22 108.2351 130.7984 120.9665 108.5321 131.3026 120.1653 109.1657 118.9735 131.8608 109.3507 121.758 128.8913 128.3393 126.9442 104.7165 118.6176 121.314 120.0685 118.3758 121.557 120.0671 120.6157 118.0675 121.3169 118.1665 120.2877 121.5457 121.2833 119.7173 118.9995 118.8422 119.5491 121.6086 121.1864 119.4078 119.4058 120.348 119.9986 119.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 16 16 4 4 17 17 1 1 5 5 6 6 18 18 8 8 19 19 9 9 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 6 9 6 9 7 10 7 10 12 16 12 16 7 11 7 11 14 17 14 17 2 6 2 6 1 13 1 13 2 5 2 5 15 18 15 18 13 19 13 19 15 21 15 21 12 20 12 20 14 22 14 22 10 20 10 20 11 22 11 0.0 179.9999 -180.0008 -0.0009 -0.0013 -180.0003 -180.0006 0.0004 180.0002 -0.0005 -0.0007 -180.0013 0.0013 179.9998 180.0014 -0.0001 -179.9994 0.0014 0.0005 180.0013 -180.0072 0.002 -0.0084 180.0009 -180.0017 0.0003 -0.0005 180.0015 180.0071 -0.002 0.0087 -180.0004 -0.0004 180.0001 -180.0022 -0.0017 0.0005 -179.9998 180.0011 0.0008 -0.0004 179.9996 -180.0012 -0.0011 180.0014 0.0013 -0.0005 -180.0006 0.0005 180.0009 -180.0 0.0004 0.0002 -179.9997 180.0004 0.0005 -0.0001 179.9995 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.13690319999995 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22FO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.071960 0.000000 3.641375 3.563087 0.000000 4.704201 3.558628 1.479859 0.000000 2.348534 2.436676 1.432578 2.359056 0.000000 4.448428 2.432539 2.358835 1.428617 2.377266 0.000000 3.050976 1.200981 2.398943 2.399341 1.501880 1.508910 0.000000 4.135958 4.823224 1.381764 2.600118 2.452281 3.713431 3.712473 0.000000 6.064441 4.812781 2.604549 1.382085 3.716024 2.441861 3.710942 3.285742 0.000000 1.327072 3.168745 2.418632 3.658175 1.380695 3.743992 2.631687 2.809050 4.960608 0.000000 5.660357 3.113896 3.672200 2.445581 3.734348 1.379145 2.611189 4.976825 2.845896 5.080683 0.000000 3.612345 5.211224 2.403710 3.836977 2.800771 4.711554 4.283886 1.413985 4.677617 2.412144 6.059613 0.000000 2.354247 4.560551 2.800823 4.261469 2.435801 4.743814 3.889408 2.445466 5.374862 1.413415 6.121456 1.388758 0.000000 7.007682 5.178186 3.833692 2.397292 4.700633 2.775673 4.267310 4.674163 1.412960 6.039805 2.437921 6.046157 6.634460 0.000000 6.843449 4.501031 4.242318 2.784637 4.710844 2.395335 3.851893 5.357628 2.442600 6.091380 1.413145 6.621397 6.946225 1.390833 0.000000 5.223055 5.718507 2.157182 2.916545 3.445720 4.246624 4.554717 1.087252 3.126284 3.896238 5.360528 2.173338 3.423931 4.532909 5.462462 0.000000 6.559439 5.715686 2.928270 2.159978 4.258207 3.438624 4.558340 3.134443 1.087249 5.344368 3.933076 4.540765 5.481047 2.174786 3.423967 2.622568 0.000000 5.876901 2.973117 4.511931 3.440930 4.278363 2.155055 2.908079 5.867736 3.936780 5.530554 1.090885 6.835013 6.713850 3.427349 2.183064 6.348770 5.023949 0.000000 4.499091 6.299465 3.388217 4.747713 3.892882 5.735821 5.373921 2.164140 5.410436 3.405478 7.060191 1.092112 2.149554 6.814586 7.518660 2.486665 5.082595 7.876832 0.000000 2.603670 5.309425 3.890504 5.349091 3.417924 5.773509 4.797185 3.435662 6.459793 2.176761 7.144484 2.161180 1.089681 7.724129 8.016189 4.325926 6.529432 7.676683 2.488298 0.000000 8.054874 6.263536 4.747895 3.382447 5.727513 3.866287 5.356472 5.412412 2.162400 7.040355 3.424518 6.818493 7.533548 1.090639 2.153182 5.081573 2.489177 4.326340 7.488083 8.619989 0.000000 7.796736 5.246010 5.330140 3.874293 5.740466 3.380704 4.759960 6.442254 3.428142 7.117058 2.164089 7.711082 8.017070 2.154411 1.089685 6.509779 4.320436 2.502124 8.604707 9.081040 2.480806 0.000000 1.2204312 0.4905034 0.3498822 -9.93300 -9.93134 -9.92667 -9.92462 -9.92460 -9.92375 -9.92306 -9.92226 -9.92029 -9.91925 -1.15307 -0.99292 -0.83217 -0.79757 -0.74789 -0.71252 -0.69776 -0.67701 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13092 0.86134 1.02604 0.90367 1.36967 1.19399 1.38284 0.44403 0.34170 0.48619 1.13245 0.85918 0.97742 0.83670 1.35030 1.10345 0.95049 0.38306 0.18275 0.32608 1.17434 0.81370 0.75762 0.43415 0.91682 0.93393 0.76214 -0.15578 -0.20854 0.21355 1.17432 0.81371 0.75552 0.42959 0.91805 0.93361 0.77032 -0.09558 -0.18376 0.21533 1.17423 0.81375 0.74483 0.47092 0.91707 0.91699 0.81879 0.01116 -0.05543 0.25726 1.17431 0.81370 0.75154 0.46297 0.92887 0.91227 0.78587 -0.03568 -0.23153 0.23300 1.17452 0.81364 0.79259 0.28333 0.92811 0.88776 0.70189 0.37235 0.10628 0.15765 1.17430 0.81403 0.74789 0.55095 0.92046 0.94837 0.77817 0.11374 0.16257 0.23580 1.17433 0.81401 0.75071 0.54510 0.92253 0.95195 0.76429 0.04092 0.19652 0.23488 1.17441 0.81378 0.78463 0.27849 0.93718 0.77431 0.82126 -0.02426 0.04081 0.16616 1.17436 0.81396 0.75455 0.57056 0.92909 0.96337 0.73454 0.05970 0.21179 0.21245 1.17442 0.81409 0.76007 0.50490 0.92764 0.94191 0.73845 -0.00187 0.07448 0.23270 1.17431 0.81412 0.75094 0.53868 0.94762 0.90793 0.79037 0.17503 0.05302 0.25349 1.17441 0.81409 0.75915 0.51223 0.93245 0.93566 0.74282 0.08101 0.03730 0.23544 1.17438 0.81413 0.75630 0.51558 0.94327 0.91960 0.75679 0.14062 -0.03061 0.24097 0.51842 0.22713 0.51918 0.23007 0.51449 0.20535 0.51630 0.24725 0.51102 0.22730 0.51760 0.24677 0.51758 0.24274 1.3422 4.8436 0.0005 5.0262 -69.1567 -85.5296 -87.9332 -6.6339 0.0009 -0.0010 11.7165 -4.6564 -7.0600 -6.6339 0.0009 -0.0010 9.6897 43.6801 -0.0210 10.6730 16.3007 0.0006 -8.0695 -10.8711 -0.0023 0.0009 -2317.9872 -1099.0377 -93.0742 -44.9949 -0.0130 -14.1552 -0.0305 -0.0484 -0.0223 -574.0825 -505.6942 -207.1610 -0.0020 -0.0122 16.2277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.13690319999995 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22FO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.128206 0.000000 3.727715 3.618700 0.000000 4.790251 3.607188 1.487583 0.000000 2.430401 2.494620 1.431140 2.365043 0.000000 4.525018 2.477637 2.364210 1.424595 2.388213 0.000000 3.119779 1.259660 2.396697 2.392146 1.509234 1.506777 0.000000 4.230065 4.899679 1.405025 2.630272 2.468098 3.741603 3.733482 0.000000 6.176441 4.876951 2.636312 1.405877 3.746056 2.453318 3.724661 3.333565 0.000000 1.398183 3.225042 2.438738 3.685611 1.399564 3.772877 2.656256 2.832102 5.012581 0.000000 5.744941 3.145840 3.704677 2.470110 3.766871 1.402906 2.625430 5.032401 2.869527 5.129207 0.000000 3.698653 5.288113 2.430533 3.871096 2.822264 4.744960 4.312112 1.421387 4.731988 2.432506 6.119031 0.000000 2.410765 4.618528 2.827754 4.295233 2.452011 4.774096 3.911931 2.469635 5.434302 1.413287 6.174590 1.412154 0.000000 7.119413 5.238068 3.871428 2.427775 4.737826 2.797068 4.287615 4.729626 1.420877 6.097769 2.460152 6.107863 6.699076 0.000000 6.944323 4.542386 4.287514 2.822796 4.752020 2.420938 3.871318 5.425995 2.472073 6.151145 1.418963 6.693621 7.013965 1.416817 0.000000 5.324381 5.800801 2.184142 2.952039 3.467070 4.278453 4.579461 1.094493 3.175663 3.926529 5.420428 2.185675 3.456360 4.590489 5.536157 0.000000 6.682869 5.791078 2.966769 2.188290 4.294321 3.457053 4.579821 3.185056 1.095486 5.402992 3.964906 4.599392 5.548846 2.186021 3.460427 2.674529 0.000000 5.929529 2.970147 4.532866 3.459473 4.295794 2.171683 2.910011 5.913007 3.964266 5.559751 1.094864 6.880841 6.747781 3.460987 2.199494 6.401880 5.059695 0.000000 4.574045 6.377696 3.424370 4.793733 3.917249 5.776958 5.405722 2.182341 5.479204 3.422099 7.128940 1.095041 2.166254 6.890541 7.603994 2.512603 5.158070 7.931033 0.000000 2.625807 5.355961 3.921514 5.385933 3.434245 5.803311 4.817813 3.467609 6.524806 2.172256 7.195608 2.193142 1.093850 7.792707 8.084250 4.368418 6.605870 7.705453 2.516470 0.000000 8.175451 6.327022 4.795146 3.421125 5.771949 3.892749 5.382154 5.477837 2.179098 7.106549 3.447702 6.890553 7.608883 1.095733 2.175427 5.150380 2.507769 4.362824 7.577080 8.700778 0.000000 7.903383 5.293539 5.381253 3.917814 5.790526 3.418389 4.792147 6.515206 3.457867 7.185030 2.183277 7.788740 8.091384 2.177625 1.095145 6.586684 4.355046 2.539368 8.695024 9.155342 2.496640 0.000000 1.1884447 0.4795633 0.3416857 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5067 LenP2D= 17781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.10D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -673.604456382703 -673.670467892256 -0.066011509553 -673.742650499086 -0.072182606830 -673.334492161102 0.408158337984 -673.765466699290 -0.430974538188 -673.802065499478 -0.036598800189 -673.803558751624 -0.001493252146 -673.803685044451 -0.000126292827 -673.803688504435 -0.000003459984 -673.803691669865 -0.000003165429 -673.803690208718 0.000001461146 -673.803690295847 -0.000000087128 -673.803690285384 0.000000010462 -673.803690385983 -0.000000100599 -673.803690388961 -0.000000002978 -673.803690389099 -0.000000000138 -673.803690389128 -0.000000000029 -673.803690389126 0.000000000002 -673.803690389 18 6.713448304504e+02 -3.346601186724e+03 1.114967649275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.28077129e-01 1.90563056e+00 1.80072787e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.028204878 -0.050905114 0.000000622 -0.010263793 -0.088365644 -0.000007681 0.007718329 -0.014918028 0.000000228 -0.012214079 -0.013299830 0.000000701 0.010469171 0.011452259 0.000005437 -0.013016363 0.010188291 0.000006575 0.011805397 0.079680245 -0.000002351 -0.003047801 0.011174000 -0.000002036 0.006306313 0.008781207 -0.000004205 0.009886862 0.038325324 -0.000003546 0.010914649 -0.009159985 -0.000002731 0.000862123 0.015596519 -0.000000249 -0.006341139 -0.007640032 0.000000629 0.003118073 0.015663088 0.000001245 0.008413028 -0.014092378 0.000000462 0.001841820 0.004607874 0.000001824 -0.000471539 0.005509494 0.000003225 -0.000179320 -0.002994288 0.000002359 -0.002050814 0.001317773 -0.000000199 -0.002701017 -0.002174981 0.000000504 0.003185571 0.001664803 -0.000000205 0.003969409 -0.000410596 -0.000000605 0.088365644 0.018219960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.814953688975 -673.814957526205 -0.000003837230 -673.814937385408 0.000020140797 -673.814985831364 -0.000048445956 -673.814988819304 -0.000002987940 -673.814988873807 -0.000000054503 -673.814988895028 -0.000000021221 -673.814988895459 -0.000000000431 -673.814988895536 -0.000000000078 -673.814988895548 -0.000000000011 -673.814988895547 0.000000000000 -673.814988896 11 6.705388210465e+02 -3.324392572832e+03 1.104372545639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -24.284591 -18.767300 -10.011187 -10.001975 -9.945942 -9.940288 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0.90986 0.91221 0.81455 -0.02129 -0.07769 0.25357 1.17433 0.81374 0.75040 0.47708 0.92091 0.91010 0.78650 -0.03963 -0.23732 0.23472 1.17460 0.81367 0.79009 0.33287 0.91758 0.87013 0.68790 0.37870 0.09070 0.17294 1.17434 0.81405 0.74826 0.56179 0.91387 0.94068 0.77106 0.10848 0.15935 0.23803 1.17436 0.81403 0.75058 0.55692 0.91328 0.94478 0.75966 0.03827 0.19338 0.23863 1.17452 0.81379 0.78026 0.34588 0.91987 0.75155 0.81516 -0.02349 0.03610 0.17532 1.17439 0.81398 0.75513 0.57823 0.91804 0.96108 0.72902 0.06343 0.20507 0.21346 1.17444 0.81411 0.76005 0.51784 0.92250 0.93313 0.73598 0.00042 0.08143 0.23622 1.17435 0.81414 0.75155 0.54846 0.94681 0.89920 0.78341 0.16509 0.04629 0.25315 1.17445 0.81412 0.75944 0.52480 0.92802 0.92620 0.73678 0.07750 0.03815 0.23894 1.17442 0.81415 0.75632 0.52909 0.93969 0.90961 0.75152 0.13460 -0.02560 0.24463 0.51475 0.23350 0.51529 0.23858 0.51188 0.20667 0.51422 0.24891 0.50844 0.22950 0.51498 0.25187 0.51467 0.24723 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 F O C C C C C C C C C C C C C H H H H H H H -0.169745 -0.137349 0.336178 0.266180 -0.004775 0.209167 -0.229196 -0.429917 -0.383897 0.211047 -0.411821 -0.176125 -0.382447 -0.218396 -0.228421 0.251754 0.246136 0.281450 0.236866 0.262059 0.233149 0.238104 0.00000 6.49645050e-01 2.11673368e+00 4.75173879e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6512 5.3802 0.0001 5.6279 -68.7705 -86.2324 -88.5131 -7.6310 0.0006 0.0007 12.4015 -5.0604 -7.3411 -7.6310 0.0006 0.0007 14.8732 48.2503 -0.0229 12.1503 20.1823 -0.0039 -7.8713 -10.4810 -0.0050 0.0013 -2352.1246 -1127.5315 -94.2135 -56.4949 -0.0341 -20.1832 -0.0056 -0.0568 -0.0157 -588.1954 -518.5929 -213.0938 -0.0037 -0.0153 15.6042 0 -673.8149889 4.457E-9 2.652E-4 9.220198,-3.7622694,-5.4579287,-5.6734528,0.0004116,0.0005217 C01 [X(C13H7F1O1)] 0.649645 2.1167337 0.0000475 @ -0.000094096 -0.000305576 0.000001010 0.000111823 0.000649896 -0.000007339 -0.000069567 0.000623003 0.000001639 0.000183488 0.000389922 -0.000000128 -0.000276768 -0.001268777 -0.000007108 -0.000101793 -0.000376762 -0.000008077 -0.000024567 -0.000204049 0.000020940 0.000034816 -0.000206800 0.000000629 -0.000037265 -0.000064451 0.000001353 0.000533038 0.001017903 -0.000002838 0.000111456 0.000162734 -0.000000287 0.000045509 -0.000058501 0.000000588 -0.000268574 -0.000297446 0.000000693 -0.000037746 -0.000104356 0.000000089 -0.000127404 0.000031207 0.000000154 0.000024675 -0.000057507 -0.000000705 -0.000050404 -0.000064915 -0.000000803 -0.000057278 -0.000003114 -0.000000244 0.000012166 0.000007694 -0.000000105 0.000089511 0.000109325 0.000000083 0.000006454 -0.000043005 -0.000000003 -0.000007473 0.000063576 0.000000459 191.13690319999995 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22FO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000245129 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C13H7FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.13690319999995 0 1 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22FO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4107.inp" -scrdir="/scratch/" chk=000245129-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 000245129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001254 0.000263 0.002801 0.000755 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.347568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.6662319543 164 388 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 191.13690319999995 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22FO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.128205 0.000000 3.727715 3.618700 0.000000 4.790251 3.607187 1.487583 0.000000 2.430401 2.494620 1.431140 2.365042 0.000000 4.525018 2.477637 2.364211 1.424595 2.388213 0.000000 3.119779 1.259659 2.396698 2.392146 1.509234 1.506777 0.000000 4.230065 4.899679 1.405025 2.630272 2.468098 3.741603 3.733482 0.000000 6.176441 4.876950 2.636313 1.405878 3.746056 2.453317 3.724661 3.333565 0.000000 1.398183 3.225042 2.438738 3.685611 1.399564 3.772877 2.656256 2.832103 5.012582 0.000000 5.744941 3.145840 3.704677 2.470109 3.766871 1.402906 2.625430 5.032400 2.869526 5.129207 0.000000 3.698653 5.288113 2.430533 3.871096 2.822264 4.744960 4.312112 1.421388 4.731989 2.432506 6.119031 0.000000 2.410765 4.618527 2.827753 4.295232 2.452010 4.774096 3.911930 2.469635 5.434302 1.413287 6.174589 1.412154 0.000000 7.119413 5.238069 3.871428 2.427776 4.737826 2.797068 4.287616 4.729626 1.420877 6.097770 2.460151 6.107864 6.699076 0.000000 6.944322 4.542386 4.287514 2.822796 4.752019 2.420937 3.871318 5.425995 2.472073 6.151145 1.418962 6.693621 7.013965 1.416817 0.000000 5.324381 5.800801 2.184142 2.952039 3.467070 4.278453 4.579461 1.094493 3.175664 3.926529 5.420427 2.185676 3.456360 4.590489 5.536157 0.000000 6.682868 5.791077 2.966769 2.188290 4.294321 3.457053 4.579821 3.185055 1.095486 5.402992 3.964905 4.599392 5.548846 2.186022 3.460428 2.674528 0.000000 5.929529 2.970147 4.532866 3.459473 4.295794 2.171683 2.910011 5.913007 3.964265 5.559751 1.094865 6.880841 6.747780 3.460987 2.199494 6.401880 5.059695 0.000000 4.574046 6.377697 3.424370 4.793733 3.917249 5.776959 5.405723 2.182341 5.479205 3.422100 7.128939 1.095041 2.166254 6.890542 7.603994 2.512603 5.158070 7.931033 0.000000 2.625808 5.355961 3.921514 5.385933 3.434245 5.803311 4.817813 3.467609 6.524806 2.172256 7.195608 2.193141 1.093850 7.792707 8.084249 4.368417 6.605869 7.705453 2.516470 0.000000 8.175451 6.327022 4.795147 3.421126 5.771949 3.892749 5.382155 5.477836 2.179097 7.106549 3.447701 6.890553 7.608883 1.095732 2.175427 5.150380 2.507769 4.362824 7.577080 8.700778 0.000000 7.903383 5.293539 5.381253 3.917813 5.790526 3.418389 4.792147 6.515206 3.457866 7.185030 2.183277 7.788740 8.091384 2.177624 1.095144 6.586684 4.355045 2.539368 8.695024 9.155342 2.496640 0.000000 C13H7FO 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 0 191.13690319999995 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22FO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1884447 0.4795633 0.3416857 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= 5460 NPrTT= 28777 LenC2= 5067 LenP2D= 17781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.10D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -673.625417489778 -673.683547269856 -0.058129780078 -673.737244745063 -0.053697475206 -673.380994473992 0.356250271070 -673.787356190850 -0.406361716857 -673.813978651775 -0.026622460925 -673.814919234974 -0.000940583200 -673.814965866683 -0.000046631709 -673.814976123990 -0.000010257307 -673.814978544890 -0.000002420900 -673.814977879654 0.000000665236 -673.814977894672 -0.000000015018 -673.814977979891 -0.000000085219 -673.814978063559 -0.000000083668 -673.814978077722 -0.000000014163 -673.814978078095 -0.000000000373 -673.814978078127 -0.000000000032 -673.814978078128 -0.000000000002 -673.814978078 18 6.705388637713e+02 -3.324392690950e+03 1.104372617147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789913. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.35D-15 1.45D-09 XBig12= 6.85D+02 1.55D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.35D-15 1.45D-09 XBig12= 1.36D+02 1.82D+00. 66 vectors produced by pass 2 Test12= 8.35D-15 1.45D-09 XBig12= 9.91D-01 1.16D-01. 66 vectors produced by pass 3 Test12= 8.35D-15 1.45D-09 XBig12= 6.02D-04 2.13D-03. 58 vectors produced by pass 4 Test12= 8.35D-15 1.45D-09 XBig12= 1.25D-07 3.51D-05. 14 vectors produced by pass 5 Test12= 8.35D-15 1.45D-09 XBig12= 2.07D-11 6.34D-07. 2 vectors produced by pass 6 Test12= 8.35D-15 1.45D-09 XBig12= 4.57D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.05D-15 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.554 -8.367 160.596 -0.006 -0.002 52.920 455.007 -4.166 404.328 -0.014 -0.006 78.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1007.400S 2018-01-22T20:41:56.000+01:00 -24.28459 -18.76730 -10.01119 -10.00197 -9.94594 -9.94029 -9.93863 -9.93502 -9.93398 -9.93238 -9.93150 -9.93047 -9.92861 -9.92699 -9.92654 -1.11591 -0.95907 -0.83179 -0.79494 -0.74812 -0.71161 -0.69700 -0.67703 -0.62195 -0.59537 -0.55957 -0.54253 -0.52601 -0.48464 -0.47167 -0.45687 -0.44588 -0.42059 -0.41493 -0.41256 -0.40209 -0.40065 -0.38247 -0.37842 -0.36060 -0.34808 -0.33700 -0.33658 -0.33066 -0.32425 -0.31632 -0.27714 -0.24949 -0.24365 -0.22210 -0.21301 -0.12812 -0.08088 -0.05085 -0.02301 -0.00353 0.03996 0.08206 0.08887 0.09726 0.11226 0.11275 0.11450 0.11913 0.13057 0.14953 0.16790 0.17816 0.18239 0.19220 0.19898 0.21915 0.23411 0.23953 0.24469 0.25252 0.26702 0.26795 0.27647 0.28410 0.28720 0.30367 0.30921 0.32635 0.32792 0.33658 0.34063 0.35554 0.35613 0.35713 0.36027 0.36516 0.36924 0.37828 0.38076 0.38981 0.39957 0.41433 0.42560 0.43757 0.44164 0.44313 0.46419 0.47030 0.48699 0.50860 0.51814 0.52956 0.53411 0.56087 0.57273 0.57485 0.58757 0.61404 0.62426 0.65265 0.66061 0.69516 0.75504 0.77243 0.78450 0.80008 0.82665 0.83487 0.87926 0.91511 0.92025 0.92467 0.93446 0.95936 0.97251 0.98484 0.99198 1.02439 1.05849 1.09618 1.13014 1.14105 1.14522 1.15741 1.17025 1.19566 1.22287 1.24830 1.31158 1.40398 1.44570 1.70079 1.93226 22.21105 22.42315 22.49166 22.53466 22.56667 22.58506 22.59652 22.64056 22.68540 22.68778 22.70691 22.76261 22.78560 41.54487 52.98348 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 F O C C C C C C C C C C C C C H H H H H H H -0.169747 -0.137354 0.336217 0.266163 -0.004796 0.209205 -0.229186 -0.429937 -0.383911 0.211070 -0.411848 -0.176124 -0.382447 -0.218396 -0.228420 0.251751 0.246134 0.281451 0.236865 0.262059 0.233148 0.238103 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 F O C C C C C C C C C C C C C -0.169747 -0.137354 0.336217 0.266163 -0.004796 0.209205 -0.229186 -0.178185 -0.137778 0.211070 -0.130397 0.060741 -0.120387 0.014752 0.009683 0.00000 -6.77550620e-01 -2.10797441e+00 4.73480093e-05 2.23553910e+02 -8.36715025e+00 1.60596241e+02 -6.16937523e-03 -2.40850432e-03 5.29203383e+01 -4.1871 -0.0010 -0.0009 -0.0008 3.8852 9.1601 79.5844 111.6377 145.7016 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 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