Gaussian 09 GINC-KIMIK2034 CBGUSER 000196821 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.10399999999993 0 1 AuxInfo=1/0/N:15,8,12,9,6,11,13,7,10,14,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOOOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s9;s3s8s10;s6;s4s12;s1s5s13;s2;s8;s9;s12;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3278.inp" -scrdir="/scratch/" chk=000196821.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 000196821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 10 12 12 13 15 15 15 7 14 10 15 11 19 13 23 14 7 8 12 9 11 16 10 17 11 13 18 14 20 21 22 1.3872 1.4055 1.3726 1.4519 1.3717 0.9979 1.3692 1.0022 1.2046 1.4049 1.4168 1.4456 1.4109 1.3845 1.0909 1.3835 1.0876 1.4385 1.3547 1.0913 1.4815 1.0944 1.0943 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 11 13 7 7 8 1 1 6 6 6 11 7 7 10 2 2 9 3 3 8 6 6 13 4 4 12 1 1 5 2 2 2 20 20 21 1 2 3 4 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 15 15 15 14 15 19 23 8 12 12 6 9 9 11 16 16 10 17 17 9 11 11 8 10 10 13 18 18 12 14 14 5 13 13 20 21 22 21 22 22 120.227 117.4999 111.0238 110.8763 118.2751 119.0054 122.7196 122.4642 114.1027 123.4331 119.4865 120.6412 119.8723 117.2764 119.2276 123.4959 127.0997 112.2289 120.6714 117.2977 121.8449 120.8575 118.6746 119.7847 121.5407 119.3943 117.8931 122.7126 115.2157 116.9163 127.868 110.111 110.1102 101.597 112.0805 111.2298 111.2346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 15 15 10 10 10 19 19 23 23 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 16 16 7 7 17 17 2 2 9 9 6 6 18 18 4 4 12 12 1 1 1 1 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 14 14 10 10 15 15 15 11 11 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 9 5 13 9 11 20 21 22 8 10 12 14 1 9 1 9 11 16 11 16 13 18 13 18 10 17 10 17 3 10 3 10 2 11 2 11 3 8 3 8 4 14 4 14 1 5 1 5 -0.0016 179.9992 179.9999 -0.0055 -0.059 179.9595 62.0713 -62.0107 -179.9722 179.9543 -0.0499 179.99 -0.0099 -179.9925 0.0066 0.0061 -179.9948 0.0042 -179.9952 -179.9944 0.0062 -0.003 179.9963 179.9955 -0.0052 179.9973 0.0024 -0.0019 -179.9968 179.9766 -0.0192 -0.024 179.9802 -179.9934 -0.0133 0.0013 179.9814 0.0115 -179.9928 -179.9713 0.0243 179.9958 -0.0043 -0.0035 179.9964 -179.9914 0.0024 0.0087 -179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5144 LenP2D= 17742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.06D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01005 0.01190 0.01424 0.01750 0.01809 0.01835 0.01945 0.01955 0.01964 0.02004 0.02009 0.02054 0.02066 0.02092 0.02099 0.02139 0.02163 0.02248 0.10052 0.10600 0.14132 0.16000 0.16000 0.16000 0.16000 0.16050 0.16233 0.16426 0.21046 0.23084 0.23762 0.24069 0.25000 0.25000 0.25000 0.25000 0.25305 0.26433 0.28950 0.32876 0.33892 0.34313 0.34412 0.34682 0.34740 0.35191 0.35849 0.38282 0.38427 0.39188 0.40918 0.42095 0.44515 0.46843 0.47638 0.47712 0.48425 0.49332 0.50358 0.50829 0.54192 0.54677 0.88725 RFO step: Lambda=-1.19558559D-05. 1 2 3 0.00167660 0.00000342 0.00000000 0.00000306 0.00000081 0.00000081 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.66315 2.68166 2.65183 2.77291 2.63868 1.87851 2.62766 1.88636 2.37627 2.69530 2.69447 2.73023 2.66343 2.63918 2.06710 2.65293 2.06453 2.71127 2.60515 2.06740 2.77895 2.09051 2.09060 2.07694 2.11710 2.05671 1.89743 1.88646 2.05975 2.07000 2.15344 2.11439 2.02992 2.13888 2.10146 2.10516 2.07656 2.06079 2.07725 2.14515 2.20372 1.97005 2.10942 2.10013 2.08698 2.09607 2.09289 2.10238 2.08791 2.13500 2.01416 2.13402 2.08910 2.03798 2.15611 1.93125 1.93171 1.83946 1.91989 1.92016 1.92004 -0.00074 3.14106 -3.14080 0.00018 0.00028 -3.14049 1.06559 -1.06731 3.14068 -3.13920 0.00185 -3.14110 0.00064 -3.14068 0.00069 0.00068 -3.14114 -0.00017 3.14089 -3.14152 -0.00046 -0.00007 3.14149 3.14128 -0.00035 3.14087 -0.00046 -0.00051 3.14135 3.14056 -0.00050 -0.00051 -3.14156 -3.14089 -0.00018 0.00043 3.14113 0.00045 3.14150 -3.14037 0.00069 3.14126 -0.00049 -0.00030 3.14114 -3.14130 -0.00035 0.00044 3.14139 0.00080 -0.00167 -0.00007 -0.00003 -0.00051 -0.00005 -0.00089 0.00017 0.00053 -0.00056 0.00014 0.00051 0.00029 0.00016 -0.00007 -0.00009 -0.00008 0.00000 -0.00001 -0.00011 0.00032 -0.00015 -0.00015 0.00004 0.00027 0.00006 -0.00020 -0.00040 -0.00008 -0.00003 0.00011 -0.00015 0.00004 0.00011 0.00005 -0.00009 0.00004 0.00005 0.00002 -0.00007 -0.00009 0.00021 -0.00013 -0.00040 0.00040 0.00000 -0.00015 -0.00010 0.00025 0.00009 -0.00003 -0.00006 0.00043 0.00013 -0.00055 0.00004 0.00004 0.00007 -0.00001 -0.00007 -0.00007 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00017 -0.00095 0.00048 -0.00015 0.00036 0.00024 0.00021 0.00048 0.00066 0.00030 -0.00019 -0.00025 -0.00029 -0.00007 0.00000 0.00003 -0.00010 -0.00032 -0.00007 -0.00001 -0.00046 -0.00002 -0.00002 -0.00002 -0.00054 0.00016 0.00007 -0.00005 -0.00015 0.00014 0.00001 -0.00003 -0.00007 0.00011 0.00006 -0.00007 0.00001 -0.00015 0.00024 -0.00009 0.00008 -0.00022 0.00014 0.00008 -0.00007 -0.00001 -0.00018 0.00035 -0.00016 0.00045 -0.00019 -0.00025 -0.00030 0.00087 -0.00056 0.00005 0.00005 -0.00006 -0.00011 0.00004 0.00003 0.00000 0.00001 0.00006 -0.00002 0.00002 0.00005 -0.00011 -0.00004 -0.00007 0.00008 0.00010 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00007 0.00003 -0.00006 0.00190 -0.00456 0.00018 -0.00024 -0.00081 -0.00007 -0.00175 0.00050 0.00122 -0.00086 0.00023 0.00122 0.00040 0.00033 -0.00017 -0.00014 -0.00020 -0.00015 0.00001 -0.00027 0.00075 -0.00037 -0.00037 0.00011 0.00044 -0.00012 -0.00185 -0.00354 -0.00053 0.00022 0.00030 -0.00060 0.00012 0.00048 0.00028 -0.00053 0.00025 0.00005 0.00042 -0.00047 -0.00060 0.00091 -0.00031 -0.00157 0.00154 0.00004 -0.00060 -0.00064 0.00124 0.00060 -0.00024 -0.00036 0.00172 0.00089 -0.00261 0.00037 0.00035 0.00031 -0.00006 -0.00049 -0.00048 -0.00042 -0.00041 -0.00212 0.00104 0.00045 0.00040 -0.00002 -0.00044 -0.00023 0.00030 0.00027 0.00031 0.00009 -0.00010 -0.00011 -0.00025 -0.00026 -0.00001 -0.00001 0.00015 0.00015 0.00023 0.00028 0.00007 0.00013 0.00009 -0.00002 0.00010 -0.00001 0.00009 0.00012 0.00009 0.00012 -0.00004 0.00001 0.00007 0.00013 -0.00004 -0.00008 -0.00009 -0.00013 0.00021 0.00044 0.00016 0.00039 -0.00085 0.00244 -0.00107 0.00222 0.00207 -0.00551 0.00066 -0.00040 -0.00044 0.00017 -0.00154 0.00098 0.00188 -0.00057 0.00003 0.00097 0.00011 0.00026 -0.00017 -0.00011 -0.00030 -0.00047 -0.00006 -0.00028 0.00028 -0.00039 -0.00039 0.00009 -0.00009 0.00005 -0.00178 -0.00358 -0.00067 0.00036 0.00031 -0.00063 0.00005 0.00059 0.00034 -0.00060 0.00026 -0.00010 0.00066 -0.00056 -0.00051 0.00068 -0.00017 -0.00149 0.00147 0.00002 -0.00079 -0.00029 0.00108 0.00105 -0.00044 -0.00061 0.00141 0.00176 -0.00317 0.00042 0.00040 0.00025 -0.00016 -0.00046 -0.00045 -0.00042 -0.00040 -0.00206 0.00102 0.00047 0.00045 -0.00012 -0.00048 -0.00030 0.00038 0.00037 0.00030 0.00010 -0.00008 -0.00010 -0.00022 -0.00025 -0.00001 -0.00002 0.00014 0.00014 0.00021 0.00027 0.00006 0.00011 0.00009 -0.00003 0.00011 -0.00001 0.00010 0.00012 0.00010 0.00012 -0.00003 0.00000 0.00009 0.00012 -0.00007 -0.00009 -0.00009 -0.00011 0.00021 0.00043 0.00016 0.00037 -0.00083 0.00237 -0.00104 0.00216 2.66522 2.67615 2.65249 2.77252 2.63823 1.87868 2.62613 1.88733 2.37815 2.69473 2.69450 2.73119 2.66354 2.63944 2.06693 2.65282 2.06423 2.71080 2.60508 2.06712 2.77924 2.09012 2.09021 2.07703 2.11701 2.05675 1.89565 1.88288 2.05908 2.07036 2.15375 2.11376 2.02997 2.13946 2.10180 2.10456 2.07682 2.06069 2.07791 2.14459 2.20320 1.97074 2.10924 2.09864 2.08845 2.09610 2.09210 2.10209 2.08899 2.13606 2.01372 2.13341 2.09051 2.03974 2.15294 1.93168 1.93211 1.83972 1.91972 1.91970 1.91958 -0.00117 3.14066 3.14033 0.00120 0.00075 -3.14004 1.06547 -1.06779 3.14038 -3.13882 0.00222 -3.14080 0.00074 -3.14076 0.00059 0.00046 -3.14138 -0.00018 3.14087 -3.14138 -0.00032 0.00015 -3.14143 3.14134 -0.00023 3.14095 -0.00049 -0.00040 3.14134 3.14066 -0.00038 -0.00041 -3.14144 -3.14092 -0.00019 0.00051 3.14125 0.00038 3.14142 -3.14046 0.00058 3.14147 -0.00006 -0.00015 3.14151 3.14105 0.00202 -0.00060 -3.13963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001671 0.000254 0.009845 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089234e-05 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 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 10 12 12 13 15 15 15 7 14 10 15 11 19 13 23 14 7 8 12 9 11 16 10 17 11 13 18 14 20 21 22 1.4093 1.4191 1.4033 1.4674 1.3963 0.9941 1.3905 0.9982 1.2575 1.4263 1.4258 1.4448 1.4094 1.3966 1.0939 1.4039 1.0925 1.4347 1.3786 1.094 1.4706 1.1062 1.1063 1.0991 -DE/DX = 0.0008|-DE/DX = -0.0017|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 7 10 11 13 7 7 8 1 1 6 6 6 11 7 7 10 2 2 9 3 3 8 6 6 13 4 4 12 1 1 5 2 2 2 20 20 21 1 2 3 4 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 15 15 15 14 15 19 23 8 12 12 6 9 9 11 16 16 10 17 17 9 11 11 8 10 10 13 18 18 12 14 14 5 13 13 20 21 22 21 22 22 121.3011 117.8405 108.7147 108.0864 118.0152 118.602 123.3828 121.1455 116.3058 122.5486 120.4049 120.617 118.9781 118.0744 119.0178 122.9079 126.2637 112.8757 120.8606 120.3286 119.5752 120.0962 119.9136 120.4578 119.6286 122.3268 115.4029 122.2703 119.6964 116.7674 123.5362 110.6525 110.6788 105.3934 110.0013 110.0169 110.01 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 14 14 7 7 15 15 10 10 10 19 19 23 23 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 16 16 7 7 17 17 2 2 9 9 6 6 18 18 4 4 12 1 1 1 1 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 14 14 10 10 15 15 15 11 11 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 9 5 13 9 11 20 21 22 8 10 12 14 1 9 1 9 11 16 11 16 13 18 13 18 10 17 10 17 3 10 3 10 2 11 2 11 3 8 3 8 4 14 4 14 1 5 1 -0.0425 179.9696 180.0455 0.0105 0.016 -179.9369 61.0539 -61.1525 179.9479 -179.863 0.1062 -179.9718 0.0365 -179.9476 0.0395 0.0391 -179.9738 -0.0097 179.9598 -179.9957 -0.0262 -0.0039 -180.0058 179.982 -0.0199 179.9585 -0.0264 -0.0292 179.9859 179.9407 -0.0284 -0.0293 -179.9984 -179.9599 -0.0105 0.0244 179.9737 0.0256 179.9949 -179.9301 0.0393 179.9808 -0.0281 -0.0173 179.9738 180.0167 -0.0198 0.025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 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4.280980 3.792573 0.000000 2.460897 6.466209 6.156204 1.390498 2.405612 2.444260 2.815646 3.768095 4.223965 5.072434 4.892756 1.378584 0.000000 1.419075 6.180923 6.491851 2.418760 1.257465 2.884250 2.465332 4.308524 3.716152 4.875667 5.118695 2.495563 1.470559 0.000000 5.173607 1.467361 4.136393 8.533736 7.426359 5.177538 4.329536 4.905845 2.923649 2.458792 3.723473 6.586117 7.145102 6.568159 0.000000 4.655221 4.516046 2.643320 5.136968 6.234326 2.195055 3.446760 1.093863 3.948884 3.439994 2.151106 2.790523 4.157934 4.986865 5.849140 0.000000 2.582348 2.835571 4.640609 6.169566 4.770222 3.461478 2.161919 3.947156 1.092502 2.197938 3.476882 4.630638 4.821735 4.000943 2.671207 5.040972 0.000000 3.941495 6.311471 5.124183 2.672413 4.542414 2.210586 3.465995 2.794866 4.687016 4.956649 4.182253 1.094021 2.142105 3.482841 7.360993 2.612416 5.611028 0.000000 5.981099 2.114818 0.994065 8.124610 8.198973 4.405908 4.604906 3.235474 3.841813 2.442700 1.956686 5.726408 6.849422 7.013426 3.511114 3.605665 4.578851 6.007337 0.000000 4.939701 2.126497 4.659014 8.389982 7.110486 5.234523 4.259296 5.140178 2.905392 2.771741 4.091249 6.583454 7.020898 6.334598 1.106250 6.126125 2.459747 7.418418 4.128025 0.000000 4.941919 2.126863 4.660663 8.391943 7.112546 5.236417 4.261229 5.141940 2.906870 2.772866 4.092779 6.585419 7.022931 6.336782 1.106300 6.127998 2.460866 7.420320 4.130287 1.812429 0.000000 6.270879 2.053602 4.517273 9.590207 8.525157 6.143965 5.388799 5.710100 3.992829 3.334953 4.417167 7.573663 8.199865 7.661739 1.099068 6.568056 3.765669 8.290958 3.708975 1.806682 1.806646 0.000000 3.772615 8.309395 8.101620 0.998216 2.225415 4.390619 4.576325 5.703742 5.943411 6.936058 6.837594 3.226461 1.947240 2.361922 8.850831 6.003042 6.344236 3.630614 8.793922 8.639520 8.641400 9.932731 0.000000 1.3408650 0.3408088 0.2722249 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= 161 162 162 162 162 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5131 LenP2D= 17642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.13D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -760.778853079345 -760.855973859600 -0.077120780255 -760.911965738850 -0.055991879251 -760.435217665898 0.476748072953 -761.001867591476 -0.566649925578 -761.029302018769 -0.027434427293 -761.041588318269 -0.012286299500 -761.042144127858 -0.000555809589 -761.042186230375 -0.000042102517 -761.042189786500 -0.000003556125 -761.042192081015 -0.000002294514 -761.042143840907 0.000048240108 -761.042144074841 -0.000000233935 -761.042144012904 0.000000061937 -761.042144093217 -0.000000080312 -761.042144094755 -0.000000001538 -761.042144094915 -0.000000000161 -761.042144094934 -0.000000000018 -761.042144094926 0.000000000008 -761.042144095 19 7.583808827763e+02 -3.698413598789e+03 1.220762105647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67211873e+00 2.60213829e-01 -7.89274579e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003661536 -0.004123948 0.000673635 -0.012579470 -0.002929231 0.000314896 -0.024737497 -0.006110922 0.000722275 0.026008778 0.005441291 -0.000558046 0.068801686 0.045062650 -0.007280931 0.005938943 -0.010908590 0.002200745 -0.015364189 0.012309165 -0.002622234 0.006119796 0.001231152 -0.000127898 0.008412134 0.000370702 0.000105796 0.002218014 -0.020773920 0.003960881 0.007431364 0.004312733 -0.000648076 -0.022886849 -0.005727458 0.000664766 0.005172496 0.013657640 -0.002506169 -0.042340243 -0.040732619 0.006955472 -0.012727737 -0.007443564 0.001137088 -0.000988451 -0.001458188 0.000251795 0.000367186 0.002835938 -0.000528903 0.002331184 -0.000609363 0.000156391 0.005309529 -0.000716197 0.000208704 0.001911394 0.004996608 -0.005479941 0.001752159 0.006737002 0.003364153 -0.001350923 0.008636331 -0.001657475 -0.005137768 -0.004057211 0.000693077 0.068801686 0.014418098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.054236610598 -761.054277100088 -0.000040489490 -761.054020563500 0.000256536588 -761.054308715346 -0.000288151846 -761.054325008305 -0.000016292959 -761.054325211826 -0.000000203522 -761.054325281726 -0.000000069900 -761.054325284325 -0.000000002599 -761.054325284577 -0.000000000252 -761.054325284631 -0.000000000054 -761.054325284600 0.000000000031 -761.054325285 11 7.576814446913e+02 -3.676671636073e+03 1.210204849504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.840242 -18.829436 -18.805488 -18.801595 -18.771268 -10.043617 -9.993518 -9.991875 -9.991726 -9.985382 -9.977357 -9.945988 -9.936504 -9.934481 -9.925382 -1.034428 -1.008568 -0.990516 -0.976744 -0.953802 -0.807377 -0.759300 -0.711289 -0.703158 -0.665240 -0.608568 -0.601702 -0.581116 -0.540926 -0.530756 -0.504291 -0.480364 -0.464164 -0.442337 -0.431040 -0.430077 -0.422243 -0.403733 -0.394346 -0.386911 -0.383068 -0.375042 -0.355334 -0.349602 -0.333231 -0.326017 -0.318561 -0.314825 -0.305874 -0.286336 -0.250971 -0.249375 -0.216164 -0.192225 -0.099907 -0.048736 -0.041385 -0.000242 0.037714 0.039382 0.052538 0.067413 0.072535 0.093445 0.104563 0.106993 0.126503 0.140014 0.141097 0.146170 0.154935 0.173617 0.180247 0.206872 0.207547 0.210717 0.225873 0.236165 0.240938 0.250907 0.266013 0.269389 0.277723 0.290160 0.296776 0.302260 0.310732 0.333317 0.340290 0.345920 0.349519 0.358410 0.366040 0.378950 0.394492 0.398128 0.408696 0.416418 0.419723 0.435488 0.444060 0.452211 0.466725 0.491527 0.507198 0.514886 0.529246 0.543275 0.578311 0.590300 0.628535 0.646750 0.654574 0.669432 0.669923 0.673526 0.710222 0.737970 0.738390 0.774248 0.785494 0.796523 0.831759 0.834035 0.848798 0.889271 0.897617 0.906431 0.921778 0.955613 0.964001 0.983996 0.990366 1.017809 1.027829 1.037276 1.041330 1.070124 1.095703 1.101152 1.145049 1.167560 1.231066 1.290335 1.330801 1.387617 1.619793 1.706735 1.725644 1.755855 1.798534 22.213796 22.410906 22.487352 22.499406 22.510546 22.578255 22.626208 22.705423 22.712487 22.763253 41.477616 41.509284 41.522288 41.539092 41.546712 29.114821 29.116780 29.116776 29.116822 29.117241 15.955844 15.955711 15.954450 15.955640 15.955411 15.958400 15.953810 15.953476 15.953136 15.953784 2.489594 2.477357 2.572724 2.656049 2.775442 1.656931 1.703988 1.881795 1.751384 1.768010 1.950385 1.730135 1.571553 1.686018 1.780539 1.769467 1.670981 1.812053 1.210091 1.420892 1.393625 1.274203 1.896762 1.473372 2.052300 1.232416 2.071100 1.751600 2.167990 1.577715 2.128277 2.262301 1.810192 2.307568 2.049713 1.808875 2.400876 1.729542 1.984805 1.974085 1.650576 1.892940 1.963096 2.164323 1.918133 2.540721 1.545505 1.546478 1.847637 2.003269 1.413635 1.743546 1.920697 1.780133 1.162658 2.042136 1.935454 2.569864 1.445139 1.120473 1.616375 1.679835 1.244976 1.536541 1.923215 1.915655 2.252893 1.289575 1.855550 1.852236 1.431449 1.733483 1.260266 1.427793 2.331896 2.208352 1.358191 2.559136 1.893462 1.918776 1.526679 2.061396 1.429882 2.292991 2.015362 1.592200 2.135150 2.615621 2.723875 2.315018 1.526035 2.797836 2.592564 2.710568 2.173138 2.497044 2.950689 2.490830 2.632076 2.617293 2.505395 2.355980 2.307212 2.692556 2.527745 2.757298 2.415033 2.815151 2.728140 2.691504 2.824704 2.622837 2.951640 2.790949 2.922578 2.531965 2.942410 2.788518 2.758636 2.496795 3.005524 2.640732 2.699919 2.974297 2.885682 2.952766 2.912596 3.080942 2.774534 2.765586 2.984693 5.170638 5.239059 5.121319 5.236115 5.420903 57.409348 57.407357 57.390152 57.407765 57.395125 57.406259 57.399699 57.401288 57.396047 57.382824 105.847907 105.845163 105.843373 105.840398 105.841457 7.576814446913D+02 PT578.600S 2017-10-31T02:26:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C H H H H H H H H -0.225062 -0.297662 -0.418824 -0.410630 -0.199993 0.469151 0.164030 -0.521651 -0.481401 0.241247 0.115892 -0.383795 0.120523 0.046905 -0.525025 0.267300 0.282500 0.275667 0.381201 0.235266 0.235292 0.245784 0.383287 0.00000 -10.04362 -9.99352 -9.99188 -9.99173 -9.98538 -9.97736 -9.94599 -9.93650 -9.93448 -9.92538 -1.03443 -1.00857 -0.99052 -0.97674 -0.95380 -0.80738 -0.75930 -0.71129 -0.70316 -0.66524 -0.60857 -0.60170 -0.58112 -0.54093 -0.53076 -0.50429 -0.48036 -0.46416 -0.44234 -0.43104 -0.43008 -0.42224 -0.40373 -0.39435 -0.38691 -0.38307 -0.37504 -0.35533 -0.34960 -0.33323 -0.32602 -0.31856 -0.31483 -0.30587 -0.28634 -0.25097 -0.24938 -0.21616 -0.19222 -0.09991 -0.04874 -0.04139 -0.00024 0.03771 0.03938 0.05254 0.06741 0.07254 0.09345 0.10456 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85929 0.95098 0.89675 0.99420 1.20503 1.23179 0.14059 0.37070 0.45181 1.13228 0.85945 0.93754 0.90456 1.06202 1.06994 1.30767 0.28755 0.27258 0.48040 1.13230 0.85945 0.94818 0.90065 0.98704 1.16557 1.30479 0.20833 0.39798 0.51960 1.13231 0.85944 0.94998 0.89696 0.98415 1.17212 1.29834 0.22916 0.37747 0.51148 1.13254 0.85914 0.97517 0.87308 1.13614 1.18347 1.04988 0.31046 0.34252 0.38546 1.17428 0.81398 0.75098 0.40926 0.92072 0.89657 0.81714 -0.12647 -0.33770 0.20873 1.17436 0.81381 0.76307 0.37829 0.83028 0.86667 0.85340 -0.01675 -0.01648 0.18956 1.17428 0.81408 0.74416 0.57007 0.89767 0.93897 0.80696 0.14174 0.17439 0.25000 1.17423 0.81409 0.74087 0.54523 0.89462 0.94137 0.82958 0.09461 0.15692 0.27134 1.17438 0.81400 0.76680 0.32637 0.77823 0.92310 0.84995 -0.01541 -0.06449 0.21222 1.17438 0.81396 0.76742 0.33545 0.85870 0.85904 0.83525 -0.00054 0.03086 0.19537 1.17431 0.81403 0.74923 0.55015 0.90541 0.94620 0.78186 0.02738 0.19718 0.23424 1.17437 0.81409 0.76908 0.32553 0.80844 0.90561 0.84276 -0.01561 0.02959 0.21085 1.17450 0.81394 0.79409 0.23360 0.78467 0.90660 0.78800 0.11064 0.14747 0.17642 1.17436 0.81431 0.74987 0.69107 0.96488 0.70245 0.96400 0.21438 0.06482 0.18130 0.50902 0.22544 0.50820 0.21311 0.50861 0.21874 0.47162 0.14483 0.51072 0.25521 0.51069 0.25521 0.51213 0.23889 0.46704 0.14990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C H H H H H H H H -0.233502 -0.313989 -0.423885 -0.411399 -0.247857 0.472497 0.163807 -0.512318 -0.462877 0.234854 0.130110 -0.379996 0.135290 0.070063 -0.521448 0.265544 0.278686 0.272647 0.383550 0.234076 0.234099 0.248984 0.383062 0.00000 -1.87961953e+00 3.15552714e-01 -9.53889502e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7775 0.8021 -0.2425 4.8504 -78.5675 -88.8438 -87.6958 -16.4647 3.9929 -0.2142 6.4682 -3.8081 -2.6601 -16.4647 3.9929 -0.2142 -59.3651 21.0915 31.0645 -24.1942 37.3619 2.5436 7.9815 11.9107 12.7996 9.3436 -3115.8832 -989.6537 -134.1164 -117.4311 8.3502 -145.5564 76.4078 -33.5107 82.0809 -827.4060 -625.2518 -191.0105 32.1993 18.3832 -9.4415 0 -761.0543253 7.466E-9 5.211E-4 4.8089512,-2.8312081,-1.9777432,-12.2411101,2.9685908,-0.1592272 C01 [X(C10H8O5)] -1.8796195 0.3155527 -0.095389 @ 0.002246547 -0.000310697 0.000084037 0.000120271 0.000153110 -0.000013769 0.000533998 -0.000035408 0.000030175 -0.000810959 -0.000110909 0.000006511 0.000672221 0.000043837 -0.000037661 -0.000291275 0.000671088 -0.000129886 -0.000478646 -0.001074706 0.000188260 -0.000141512 -0.000258828 0.000048004 -0.000259235 0.000108968 -0.000028419 -0.000043959 -0.000014230 -0.000006961 -0.000755278 0.000176857 -0.000046076 0.000754019 -0.000256977 0.000060715 0.001117024 -0.000356250 0.000059241 -0.002498721 0.000924109 -0.000135665 0.000225798 -0.000020217 -0.000004138 0.000049282 0.000078372 -0.000008338 -0.000030510 -0.000083360 0.000013120 -0.000191420 0.000068069 -0.000006115 0.000101827 0.000058779 -0.000010786 -0.000103602 -0.000021857 0.000116258 -0.000098987 -0.000062989 -0.000113362 -0.000038939 0.000072357 -0.000021107 -0.000077942 0.000250882 -0.000044037 200.10399999999993 AuxInfo=1/0/N:15,8,12,9,6,11,13,7,10,14,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOOOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s9;s3s8s10;s6;s4s12;s1s5s13;s2;s8;s9;s12;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000196821 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:15,8,12,9,6,11,13,7,10,14,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOOOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s9;s3s8s10;s6;s4s12;s1s5s13;s2;s8;s9;s12;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8998.inp" -scrdir="/scratch/" chk=000196821-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 000196821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002603 0.000536 0.017272 0.003865 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.218193e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.7309888727 166 392 166 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,8,12,9,6,11,13,7,10,14,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOOOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s9;s3s8s10;s6;s4s12;s1s5s13;s2;s8;s9;s12;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.896568 0.000000 5.607706 2.670584 0.000000 3.699891 7.846276 7.372240 0.000000 2.315821 7.212360 7.718288 2.769575 0.000000 2.469741 4.233058 3.728305 3.737963 4.141437 0.000000 1.409281 3.746306 4.199321 4.204329 3.601384 1.426292 0.000000 3.749131 3.666288 2.422735 4.951343 5.565039 1.425850 2.444957 0.000000 2.394376 2.504123 3.733973 5.611228 4.709898 2.486741 1.409425 2.855190 0.000000 3.677126 1.403291 2.446592 6.448350 5.972435 2.837710 2.412404 2.453273 1.403869 0.000000 4.211849 2.364961 1.396327 6.174387 6.334730 2.449323 2.803148 1.396594 2.468948 1.434745 0.000000 2.847519 5.677740 4.949771 2.425720 3.649446 1.444773 2.468736 2.527330 3.782482 4.280980 3.792572 0.000000 2.460897 6.466209 6.156204 1.390498 2.405612 2.444259 2.815647 3.768095 4.223966 5.072434 4.892756 1.378585 0.000000 1.419075 6.180924 6.491851 2.418760 1.257465 2.884250 2.465332 4.308525 3.716153 4.875667 5.118695 2.495564 1.470560 0.000000 5.173607 1.467362 4.136393 8.533736 7.426359 5.177538 4.329536 4.905846 2.923649 2.458792 3.723473 6.586117 7.145103 6.568160 0.000000 4.655221 4.516047 2.643320 5.136968 6.234327 2.195056 3.446760 1.093863 3.948885 3.439995 2.151106 2.790523 4.157935 4.986866 5.849140 0.000000 2.582347 2.835572 4.640609 6.169566 4.770222 3.461478 2.161919 3.947156 1.092502 2.197938 3.476883 4.630638 4.821735 4.000943 2.671208 5.040972 0.000000 3.941495 6.311471 5.124183 2.672412 4.542413 2.210585 3.465995 2.794867 4.687016 4.956649 4.182252 1.094020 2.142104 3.482841 7.360993 2.612417 5.611028 0.000000 5.981099 2.114818 0.994065 8.124610 8.198972 4.405908 4.604905 3.235474 3.841813 2.442700 1.956686 5.726408 6.849422 7.013426 3.511114 3.605665 4.578851 6.007337 0.000000 4.939701 2.126497 4.659014 8.389982 7.110486 5.234523 4.259296 5.140178 2.905391 2.771740 4.091249 6.583454 7.020898 6.334598 1.106249 6.126125 2.459747 7.418418 4.128024 0.000000 4.941919 2.126863 4.660663 8.391943 7.112546 5.236418 4.261229 5.141940 2.906870 2.772865 4.092779 6.585418 7.022931 6.336783 1.106300 6.127999 2.460867 7.420320 4.130287 1.812430 0.000000 6.270879 2.053602 4.517273 9.590207 8.525157 6.143966 5.388798 5.710100 3.992828 3.334952 4.417167 7.573663 8.199865 7.661739 1.099067 6.568056 3.765669 8.290957 3.708976 1.806681 1.806646 0.000000 3.772615 8.309396 8.101620 0.998217 2.225415 4.390619 4.576325 5.703742 5.943411 6.936058 6.837594 3.226462 1.947240 2.361922 8.850831 6.003042 6.344236 3.630614 8.793922 8.639520 8.641400 9.932731 0.000000 C10H8O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,8,12,9,6,11,13,7,10,14,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOOOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s9;s3s8s10;s6;s4s12;s1s5s13;s2;s8;s9;s12;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3408647 0.3408088 0.2722249 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5131 LenP2D= 17642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.13D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -760.800483058177 -760.862861182883 -0.062378124705 -760.883405773540 -0.020544590658 -760.493463011132 0.389942762408 -761.029504138474 -0.536041127341 -761.049299598342 -0.019795459868 -761.053701135985 -0.004401537643 -761.054216747970 -0.000515611986 -761.054232699250 -0.000015951279 -761.054241214764 -0.000008515515 -761.054307614931 -0.000066400166 -761.054307460802 0.000000154128 -761.054307771062 -0.000000310260 -761.054307792830 -0.000000021768 -761.054307842104 -0.000000049274 -761.054307843747 -0.000000001643 -761.054307843844 -0.000000000098 -761.054307843859 -0.000000000015 -761.054307843856 0.000000000003 -761.054307844 19 7.576816159569e+02 -3.676671874632e+03 1.210204961958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 1.05D+03 2.75D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 2.88D+02 2.84D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 1.24D+00 1.42D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 2.19D-03 5.82D-03. 61 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 2.19D-07 5.66D-05. 14 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 2.21D-11 5.38D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 3.81D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.476 7.034 130.381 0.001 -0.003 53.901 562.572 66.311 286.905 0.038 0.006 79.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1016.200S 2017-10-31T02:31:11.000+01:00 -18.84023 -18.82943 -18.80549 -18.80159 -18.77127 -10.04361 -9.99351 -9.99187 -9.99172 -9.98538 -9.97736 -9.94599 -9.93650 -9.93448 -9.92538 -1.03442 -1.00857 -0.99052 -0.97674 -0.95380 -0.80737 -0.75930 -0.71129 -0.70316 -0.66524 -0.60857 -0.60170 -0.58112 -0.54092 -0.53075 -0.50429 -0.48036 -0.46416 -0.44234 -0.43103 -0.43008 -0.42224 -0.40373 -0.39435 -0.38691 -0.38307 -0.37504 -0.35533 -0.34960 -0.33323 -0.32601 -0.31856 -0.31483 -0.30587 -0.28634 -0.25097 -0.24937 -0.21617 -0.19223 -0.09991 -0.04874 -0.04139 -0.00024 0.03771 0.03939 0.05255 0.06741 0.07254 0.09345 0.10455 0.10699 0.12650 0.14002 0.14109 0.14615 0.15493 0.17361 0.18024 0.20686 0.20753 0.21071 0.22588 0.23613 0.24093 0.25091 0.26601 0.26940 0.27774 0.29016 0.29679 0.30223 0.31074 0.33331 0.34029 0.34593 0.34957 0.35841 0.36605 0.37896 0.39453 0.39809 0.40874 0.41640 0.41975 0.43549 0.44404 0.45226 0.46674 0.49152 0.50725 0.51488 0.52926 0.54330 0.57831 0.59031 0.62855 0.64678 0.65457 0.66944 0.66993 0.67353 0.71023 0.73797 0.73839 0.77426 0.78546 0.79657 0.83176 0.83403 0.84879 0.88928 0.89761 0.90641 0.92173 0.95557 0.96399 0.98398 0.99035 1.01778 1.02781 1.03723 1.04130 1.07012 1.09573 1.10113 1.14502 1.16748 1.23105 1.29023 1.33076 1.38762 1.61980 1.70674 1.72566 1.75587 1.79854 22.21380 22.41091 22.48735 22.49941 22.51055 22.57826 22.62621 22.70542 22.71249 22.76326 41.47762 41.50929 41.52230 41.53910 41.54671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C H H H H H H H H -0.233521 -0.313974 -0.423874 -0.411399 -0.247853 0.472504 0.163782 -0.512334 -0.462965 0.234986 0.130073 -0.379975 0.135224 0.070095 -0.521507 0.265565 0.278713 0.272657 0.383554 0.234091 0.234106 0.248985 0.383066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C C C C C -0.233521 -0.313974 -0.040320 -0.028333 -0.247853 0.472504 0.163782 -0.246768 -0.184252 0.234986 0.130073 -0.107318 0.135224 0.070095 0.195674 0.00000 1.87572672e+00 -3.50945057e-01 -1.33347961e-03 2.39475884e+02 7.03386891e+00 1.30381314e+02 1.20921382e-03 -2.72953788e-03 5.39007698e+01 -10.1860 -2.3987 -0.0006 0.0005 0.0008 4.9027 65.5796 89.6875 114.1600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.5652 89.6588 114.1482 156.6029 174.0487 207.4171 237.8699 256.8941 289.3821 313.8589 326.4504 366.5817 403.7860 418.9185 421.5301 452.9327 481.2226 511.6919 534.2694 534.4377 582.2458 645.6882 664.9802 701.0290 708.7504 724.6430 753.2204 793.5369 840.2138 854.5908 882.7218 899.6737 979.4426 1042.0986 1104.7256 1117.7329 1155.9195 1156.8276 1177.6988 1182.0764 1201.2461 1236.6289 1266.1744 1300.9831 1385.7984 1409.4030 1441.1824 1466.6471 1471.2236 1481.4724 1508.1854 1564.2405 1614.7724 1644.0040 1656.2143 2973.5902 3066.8850 3137.7894 3165.9408 3168.4240 3181.1584 3455.4801 3518.7641 4.8575 8.6368 4.6980 3.9422 4.2544 1.6251 5.5073 2.8345 6.0539 5.9251 5.7017 10.0692 4.6890 7.4292 6.4729 2.9914 1.1181 6.8403 1.1050 6.3390 7.3297 5.7550 8.3330 7.7589 5.4596 3.5348 5.8875 7.2060 1.5553 1.3997 3.7411 1.5051 6.0533 9.9725 4.4298 1.2544 1.6935 1.4296 1.8667 2.2706 1.6375 1.6391 2.4188 3.0852 3.2261 3.8657 1.2367 1.0487 1.2581 2.8019 3.9901 8.7323 10.4072 7.4028 7.1956 1.0323 1.1049 1.1008 1.0931 1.0926 1.0921 1.0643 1.0647 0.0123 0.0409 0.0361 0.0570 0.0759 0.0412 0.1836 0.1102 0.2987 0.3439 0.3580 0.7972 0.4504 0.7682 0.6777 0.3616 0.1526 1.0552 0.1858 1.0668 1.4640 1.4137 2.1710 2.2466 1.6158 1.0936 1.9680 2.6735 0.6469 0.6023 1.7175 0.7178 3.4214 6.3808 3.1853 0.9233 1.3332 1.1272 1.5254 1.8693 1.3922 1.4768 2.2848 3.0767 3.6503 4.5243 1.5133 1.3290 1.6045 3.6232 5.3474 12.5889 15.9884 11.7883 11.6292 5.3778 6.1229 6.3856 6.4554 6.4623 6.5113 7.4874 7.7671 4.6418 0.6196 2.2429 2.3618 0.4547 0.0502 4.5781 0.1229 22.1312 3.7413 1.2764 0.6379 0.0309 0.7600 6.8095 32.2128 128.6032 9.0706 147.0015 31.2562 14.6265 4.0960 4.7948 13.0509 9.6777 6.3802 39.4786 4.0510 28.0043 8.3966 30.6100 51.4599 48.9871 104.4719 148.4720 0.0850 10.9360 59.7738 51.0101 223.2491 74.0155 66.9319 258.7622 278.9068 18.5567 41.2569 30.8832 16.3175 64.2672 4.6690 213.6634 135.2063 427.8606 67.3546 45.1471 53.9465 36.2733 17.7254 5.3942 2.5111 1.3855 112.2983 101.1655 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.29 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.33 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 -0.04 0.11 -0.18 0.38 -0.11 0.18 0.38 0.00 0.00 0.47 0.00 0.00 0.23 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 0.34 0.00 0.00 0.06 0.00 0.00 0.42 0.00 0.00 -0.23 0.00 0.00 -0.24 0.00 0.00 -0.09 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.25 0.00 0.00 -0.27 0.00 0.00 0.40 0.11 0.08 -0.10 -0.11 -0.08 -0.10 0.00 0.00 0.13 0.00 0.00 0.25 0.00 0.00 -0.04 0.00 0.00 0.32 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.01 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