Gaussian 09 GINC-KIMIK2020 CBGUSER 000273175 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,8,10,9,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s1s6;s7s8;s6;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28792.inp" -scrdir="/scratch/" chk=000273175.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 000273175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 10 11 11 11 12 12 12 4 9 7 22 4 5 6 7 8 12 9 11 10 10 13 14 15 16 17 18 19 20 21 1.3958 1.407 1.373 0.9909 1.4192 1.4146 1.4567 1.41 1.3932 1.4916 1.3707 1.4767 1.3912 1.4127 1.0898 1.0674 1.0861 1.0989 1.1009 1.1008 1.0998 1.0998 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 4 4 5 1 1 3 3 3 8 3 3 9 2 2 4 5 5 10 1 1 6 7 7 8 6 6 6 16 16 17 5 5 5 19 19 20 1 2 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 11 11 11 12 12 12 12 12 12 9 22 5 6 6 3 7 7 8 12 12 9 11 11 4 10 10 10 13 13 6 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 104.7495 111.1437 119.2893 105.2523 135.4584 111.1297 126.6443 122.226 117.8983 120.963 121.1388 106.4964 126.614 126.8895 117.6133 124.613 117.7737 122.525 119.6243 117.8507 112.372 112.118 135.51 120.2878 120.4879 119.2243 112.3523 111.2141 111.2133 107.233 107.2337 107.3363 111.1043 111.1094 112.749 107.33 107.1388 107.1357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 22 22 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 3 8 8 8 3 3 11 11 3 3 3 9 9 9 2 2 4 4 5 5 13 13 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 9 9 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 3 7 6 14 4 10 1 7 1 7 8 12 8 12 9 11 9 11 2 10 2 10 10 13 10 13 19 20 21 19 20 21 1 14 1 14 16 17 18 16 17 18 8 15 8 15 7 15 7 15 0.0081 179.9927 -0.0057 -179.997 179.9797 -0.0063 179.9858 0.0005 -0.0075 -179.9929 -0.003 -179.9976 179.9879 -0.0067 0.0038 -179.9961 -179.988 0.0122 0.0286 -179.9844 -179.9884 -0.0015 0.0067 -179.995 -179.9987 -0.0003 -59.7873 59.636 179.9242 120.2182 -120.3585 -0.0703 0.0012 179.9897 -179.999 -0.0105 179.9649 -59.8218 59.7512 -0.0349 120.1784 -120.2486 179.9909 -0.0104 0.005 -179.9964 -0.0078 179.9935 179.9938 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 4278 NPrTT= 22018 LenC2= 4091 LenP2D= 14585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.38D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.01074 0.01472 0.01538 0.01667 0.01745 0.01866 0.01970 0.02009 0.02018 0.02049 0.02062 0.02086 0.02125 0.02278 0.07155 0.07266 0.07308 0.07379 0.12632 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16310 0.16719 0.22325 0.22528 0.24373 0.24592 0.25000 0.25011 0.25038 0.25861 0.33547 0.33588 0.33600 0.33703 0.33716 0.33783 0.33897 0.34446 0.34849 0.35283 0.36949 0.37568 0.38291 0.39603 0.41406 0.43286 0.43549 0.45011 0.45954 0.46876 0.49311 0.49581 0.50926 RFO step: Lambda=-7.55600222D-07. 1 2 0.00047354 0.00000019 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.65549 2.67622 2.64965 1.86982 2.69093 2.70283 2.77505 2.66189 2.66697 2.86901 2.60827 2.84936 2.66623 2.68987 2.07160 2.05412 2.07445 2.08597 2.08897 2.08896 2.09035 2.09032 2.08543 1.83226 1.92503 2.08928 1.84552 2.34839 1.93384 2.19020 2.15915 2.03245 2.14242 2.10831 1.85188 2.24230 2.18901 2.07383 2.17960 2.02976 2.14687 2.07284 2.06348 1.96129 2.00680 2.31509 2.10887 2.08914 2.08518 1.93543 1.94750 1.94750 1.87848 1.87850 1.87306 1.95164 1.95168 1.93225 1.86903 1.87775 1.87778 -0.00001 3.14159 0.00002 -3.14159 3.14155 -0.00005 -3.14157 0.00001 0.00000 3.14158 -0.00002 3.14149 -3.14159 -0.00008 0.00001 3.14156 3.14158 -0.00005 -0.00002 3.14158 3.14159 0.00000 0.00002 -3.14158 -3.14150 0.00010 -1.04880 1.04706 3.14076 2.09270 -2.09461 -0.00092 -0.00002 3.14159 -3.14157 0.00004 3.14104 -1.04820 1.04708 -0.00059 2.09334 -2.09456 -3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00001 0.00027 -0.00032 -0.00003 -0.00002 0.00021 0.00000 -0.00001 -0.00015 0.00002 0.00006 0.00008 0.00005 0.00005 0.00004 -0.00002 -0.00003 -0.00007 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00007 -0.00005 -0.00004 -0.00001 -0.00002 0.00003 -0.00006 0.00011 -0.00005 0.00002 -0.00002 -0.00001 -0.00005 0.00013 -0.00009 0.00003 -0.00008 0.00006 -0.00004 -0.00001 0.00005 0.00018 -0.00008 -0.00011 0.00001 -0.00003 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00010 -0.00002 -0.00006 -0.00006 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00009 0.00021 0.00012 -0.00010 -0.00012 -0.00006 -0.00010 0.00006 -0.00001 -0.00001 0.00006 0.00000 -0.00015 -0.00002 -0.00008 -0.00003 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00001 -0.00003 -0.00001 0.00008 -0.00008 -0.00009 0.00005 0.00004 -0.00003 0.00009 -0.00007 -0.00001 0.00023 -0.00022 0.00020 -0.00020 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00027 -0.00030 -0.00004 -0.00001 0.00005 -0.00012 -0.00007 -0.00007 0.00010 0.00010 0.00009 -0.00007 -0.00007 -0.00003 0.00004 0.00007 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 0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00059 -0.00077 -0.00009 -0.00011 0.00058 0.00001 -0.00009 -0.00036 0.00005 0.00017 0.00014 0.00016 0.00016 0.00012 -0.00003 -0.00003 -0.00017 -0.00012 -0.00003 -0.00003 -0.00002 -0.00002 -0.00016 -0.00034 -0.00054 0.00004 -0.00003 0.00000 -0.00006 0.00032 -0.00026 0.00013 -0.00012 -0.00002 -0.00029 0.00054 -0.00026 0.00003 -0.00027 0.00024 -0.00019 -0.00012 0.00031 0.00071 -0.00027 -0.00044 0.00004 -0.00020 0.00016 0.00007 0.00030 0.00030 -0.00026 -0.00026 -0.00019 0.00008 0.00008 0.00057 -0.00016 -0.00031 -0.00031 0.00003 0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00013 0.00003 0.00007 0.00014 0.00004 0.00009 0.00006 0.00001 0.00004 0.00000 0.00002 -0.00006 0.00011 0.00004 -0.00004 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00083 -0.00086 0.00012 0.00000 0.00049 -0.00010 -0.00015 -0.00047 0.00011 0.00016 0.00013 0.00022 0.00016 -0.00003 -0.00005 -0.00011 -0.00020 -0.00017 -0.00009 -0.00009 -0.00009 -0.00008 -0.00023 -0.00034 -0.00057 0.00003 0.00005 -0.00008 -0.00015 0.00037 -0.00022 0.00011 -0.00003 -0.00008 -0.00029 0.00077 -0.00048 0.00023 -0.00047 0.00024 -0.00016 -0.00015 0.00031 0.00073 0.00000 -0.00074 0.00000 -0.00021 0.00021 -0.00005 0.00022 0.00022 -0.00016 -0.00016 -0.00010 0.00001 0.00000 0.00054 -0.00012 -0.00023 -0.00024 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00016 0.00001 0.00008 0.00018 0.00003 0.00010 0.00006 0.00002 0.00004 0.00000 0.00003 -0.00006 0.00012 0.00004 -0.00004 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65632 2.67536 2.64977 1.86982 2.69142 2.70273 2.77490 2.66142 2.66708 2.86917 2.60839 2.84957 2.66639 2.68984 2.07154 2.05402 2.07426 2.08580 2.08888 2.08887 2.09027 2.09024 2.08520 1.83191 1.92446 2.08931 1.84557 2.34830 1.93369 2.19057 2.15893 2.03256 2.14240 2.10823 1.85158 2.24307 2.18853 2.07406 2.17913 2.03000 2.14670 2.07269 2.06379 1.96203 2.00680 2.31436 2.10887 2.08892 2.08539 1.93538 1.94772 1.94772 1.87832 1.87834 1.87296 1.95165 1.95168 1.93279 1.86891 1.87752 1.87754 0.00002 -3.14157 -0.00004 3.14158 3.14156 -0.00004 -3.14158 0.00001 0.00000 -3.14159 -0.00002 3.14151 3.14159 -0.00007 -0.00003 3.14154 3.14156 -0.00006 -0.00001 3.14159 3.14159 0.00000 0.00002 -3.14157 -3.14151 0.00008 -1.04864 1.04708 3.14084 2.09288 -2.09459 -0.00082 0.00004 -3.14158 -3.14153 0.00004 3.14107 -1.04826 1.04719 -0.00055 2.09330 -2.09443 -3.14159 -0.00001 0.00000 3.14157 0.00000 -3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000061 0.001746 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.138142e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 10 11 11 11 12 12 12 4 9 7 22 4 5 6 7 8 12 9 11 10 10 13 14 15 16 17 18 19 20 21 1.4052 1.4162 1.4021 0.9895 1.424 1.4303 1.4685 1.4086 1.4113 1.5182 1.3802 1.5078 1.4109 1.4234 1.0962 1.087 1.0978 1.1038 1.1054 1.1054 1.1062 1.1062 1.1036 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 7 4 4 5 1 1 3 3 3 8 3 3 9 2 2 4 5 5 10 1 1 6 7 7 8 6 6 6 16 16 17 5 5 5 19 19 20 1 2 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 11 11 11 12 12 12 12 12 12 9 22 5 6 6 3 7 7 8 12 12 9 11 11 4 10 10 10 13 13 6 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 104.9806 110.296 119.7071 105.7404 134.5526 110.8007 125.4894 123.71 116.4509 122.7519 120.7972 106.1046 128.4744 125.4209 118.8215 124.8821 116.2964 123.0063 118.765 118.2286 112.3737 114.9811 132.6451 120.8293 119.6986 119.4721 110.8921 111.5834 111.5834 107.6289 107.6301 107.3187 111.8208 111.823 110.7099 107.0875 107.5871 107.5889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D49 9 9 4 4 22 22 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 3 8 8 8 3 3 11 11 3 3 3 9 9 9 2 2 4 4 5 5 13 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 4 4 9 9 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 3 7 6 14 4 10 1 7 1 7 8 12 8 12 9 11 9 11 2 10 2 10 10 13 10 13 19 20 21 19 20 21 1 14 1 14 16 17 18 16 17 18 8 15 8 15 7 15 7 -0.0006 -180.0 0.001 180.0002 179.9975 -0.0031 -179.999 0.0005 0.0 -180.0006 -0.001 179.9943 180.0004 -0.0044 0.0006 179.9984 179.9993 -0.0029 -0.0011 179.9995 179.9996 0.0002 0.0009 -179.9991 -179.9944 0.0056 -60.092 59.9924 179.9521 119.9031 -120.0126 -0.0528 -0.001 -180.0 -179.9989 0.0021 179.9685 -60.0576 59.9931 -0.0341 119.9398 -120.0095 -179.9996 -0.0003 -0.0003 179.999 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13238 0.85925 0.95835 0.89035 1.05944 1.12538 1.24009 0.20884 0.28277 0.45114 1.13227 0.85946 0.94803 0.89027 0.98443 1.16628 1.31893 0.19030 0.39481 0.52247 1.17428 0.81384 0.74857 0.47125 0.89352 0.93252 0.81630 -0.05745 -0.02979 0.23527 1.17428 0.81385 0.76256 0.32484 0.95334 0.75603 0.87598 -0.01975 0.06574 0.21691 1.17430 0.81390 0.75306 0.36510 0.91983 0.90143 0.79469 -0.08649 -0.24749 0.20583 1.17428 0.81393 0.75185 0.34209 0.91216 0.90059 0.81558 -0.13387 -0.10041 0.23326 1.17434 0.81397 0.77193 0.28760 0.84253 0.89346 0.83983 -0.00590 -0.00446 0.19836 1.17435 0.81403 0.75019 0.53639 0.91327 0.93374 0.78283 0.07974 0.20947 0.25664 1.17441 0.81400 0.76877 0.51054 0.71647 0.99421 0.85531 0.10142 0.15524 0.24462 1.17427 0.81414 0.74266 0.51940 0.93269 0.89946 0.82525 0.17854 0.02302 0.28536 1.17414 0.81431 0.72287 0.72090 0.88652 0.93705 0.93071 0.16472 0.23736 0.21703 1.17415 0.81428 0.72309 0.73059 0.91263 0.91239 0.92508 0.20033 0.21654 0.22327 0.51951 0.25012 0.52135 0.20041 0.51762 0.25691 0.51234 0.25256 0.51079 0.25984 0.51079 0.25982 0.51242 0.26340 0.51244 0.26339 0.51420 0.24973 0.48307 0.15830 -0.5215 2.1717 -0.0005 2.2334 -53.1473 -69.8585 -73.7026 5.8137 -0.0010 -0.0001 12.4222 -4.2890 -8.1331 5.8137 -0.0010 -0.0001 62.7344 -3.3481 0.0109 -12.4230 -2.5019 -0.0003 1.6338 -6.1332 0.0077 0.0048 -1159.9424 -985.3553 -90.1411 25.3623 -0.0734 70.8748 0.0288 -0.0485 0.0034 -410.9633 -265.8602 -201.3677 0.0127 -0.0134 -8.5262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,8,10,9,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s1s6;s7s8;s6;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901587 0.000000 2.328856 3.753308 0.000000 1.405225 2.419599 1.423981 0.000000 3.668670 4.315762 1.430276 2.468205 0.000000 2.323518 4.699887 1.468496 2.306242 2.673805 0.000000 2.501430 1.402136 2.497668 1.408612 2.915395 3.669421 0.000000 4.160048 3.779628 2.415718 2.764717 1.411298 3.857338 2.464796 0.000000 1.416194 4.266465 2.277280 2.238101 3.694623 1.380235 3.609495 4.609155 0.000000 3.731365 2.493865 2.825102 2.394945 2.491277 4.254393 1.410908 1.423416 4.593187 0.000000 3.774266 6.193914 2.680524 3.782600 3.413844 1.507816 5.098421 4.789181 2.567280 5.485567 0.000000 4.914910 5.833930 2.588475 3.881271 1.518215 3.289953 4.433192 2.547709 4.582291 3.876133 3.347561 0.000000 5.256143 4.657842 3.414637 3.860588 2.163912 4.801323 3.441408 1.096241 5.658472 2.168866 5.553502 2.737748 0.000000 2.118349 5.005257 3.355058 3.240281 4.760493 2.262608 4.550010 5.695558 1.086996 5.627461 3.021166 5.549708 6.745173 0.000000 4.656935 2.763649 3.922478 3.400396 3.470116 5.350228 2.174953 2.183743 5.630608 1.097754 6.577370 4.731441 2.482044 6.638739 0.000000 4.087311 6.776940 3.561081 4.438818 4.465637 2.163114 5.824004 5.809867 2.703030 6.384586 1.103847 4.447389 6.621417 2.733570 7.482325 0.000000 4.392263 6.621329 3.032626 4.237029 3.473905 2.172966 5.458385 4.848729 3.293003 5.684224 1.105437 3.135405 5.497431 3.780059 6.746619 1.783134 0.000000 4.392467 6.621239 3.032243 4.236900 3.473136 2.172960 5.458142 4.848022 3.293368 5.683734 1.105431 3.134247 5.496602 3.780667 6.746112 1.783142 1.780872 0.000000 5.141055 6.332083 2.928612 4.264669 2.185649 3.311805 4.960613 3.286087 4.631978 4.534047 3.092358 1.106166 3.509136 5.512733 5.415937 4.133504 3.095267 2.530467 0.000000 5.140406 6.332220 2.928005 4.264343 2.185666 3.310559 4.960753 3.286728 4.630902 4.534589 3.090584 1.106152 3.510137 5.511530 5.416693 4.132004 2.529907 3.092047 1.779391 0.000000 5.804918 6.302768 3.491471 4.637687 2.169750 4.361153 4.914914 2.637211 5.613381 4.060218 4.438025 1.103560 2.361056 6.610133 4.714384 5.532917 4.155776 4.155002 1.783015 1.783025 0.000000 3.879395 0.989464 4.470426 3.248493 4.784907 5.554546 1.976738 3.974178 5.223368 2.562521 7.024472 6.279853 4.678214 5.989495 2.412718 7.671469 7.398480 7.398300 6.836818 6.837182 6.597394 0.000000 1.3403229 0.9296224 0.5527440 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= 138 138 138 138 138 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= 4278 NPrTT= 22018 LenC2= 4081 LenP2D= 14505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.68D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.581974889329 -536.624070819643 -0.042095930314 -536.743321568179 -0.119250748535 -536.342349311649 0.400972256529 -536.755775753194 -0.413426441545 -536.800549395723 -0.044773642529 -536.800765393850 -0.000215998127 -536.800790034872 -0.000024641022 -536.800795115504 -0.000005080632 -536.800832521038 -0.000037405535 -536.800832544543 -0.000000023505 -536.800832674441 -0.000000129898 -536.800832738005 -0.000000063564 -536.800832749279 -0.000000011275 -536.800832750225 -0.000000000946 -536.800832750255 -0.000000000030 -536.800832750259 -0.000000000004 -536.800832750 17 5.347210167368e+02 -2.603706978989e+03 8.564086728916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05175347e-01 8.54396379e-01 -1.81118283e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007618526 -0.000910836 -0.000014218 0.020048850 -0.014315608 0.000005477 0.008119300 -0.011644044 -0.000000719 0.004945734 0.009745275 0.000024585 -0.004746995 0.003152574 0.000015535 0.004356602 0.000968884 -0.000004504 -0.011700421 -0.008344040 -0.000025234 0.006581517 0.004606109 -0.000003243 0.006201834 -0.000324712 0.000008425 -0.001203968 0.007433677 0.000003353 -0.015553961 0.002693287 -0.000002125 -0.009295431 0.008234836 -0.000008124 -0.000836750 0.004323260 -0.000000404 -0.011503122 -0.010643675 -0.000003060 0.007620241 0.001564943 0.000001884 -0.001323970 -0.003053506 -0.000000804 -0.001749772 0.001949584 0.001857396 -0.001746579 0.001952019 -0.001854327 -0.003662121 0.000587735 -0.002611863 -0.003664378 0.000577242 0.002609482 0.002985927 0.002863626 -0.000001313 -0.001491063 -0.001416631 0.000003800 0.020048850 0.005810813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.805398202283 -536.805410539331 -0.000012337048 -536.805407392775 0.000003146556 -536.805412174352 -0.000004781577 -536.805412407985 -0.000000233633 -536.805412419846 -0.000000011861 -536.805412421918 -0.000000002072 -536.805412422018 -0.000000000100 -536.805412422040 -0.000000000022 -536.805412422044 -0.000000000004 -536.805412422 10 5.342237547856e+02 -2.589017303345e+03 8.493674987300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.818085 -18.793993 -9.970670 -9.954447 -9.947979 -9.916842 -9.914037 -9.913203 -9.907790 -9.902822 -9.900792 -9.893111 -1.008303 -0.971304 -0.780617 -0.735921 -0.696221 -0.673548 -0.642007 -0.612253 -0.566066 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0.02751 0.01335 -0.05544 -0.06521 -0.00266 0.01469 -0.00775 0.00207 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13240 0.85924 0.95885 0.89554 1.05419 1.12012 1.24144 0.21483 0.28748 0.45318 1.13231 0.85942 0.95040 0.89788 0.97879 1.15260 1.32086 0.19571 0.39676 0.52715 1.17431 0.81387 0.74763 0.49251 0.88715 0.92567 0.81369 -0.06925 -0.03874 0.23670 1.17431 0.81385 0.76340 0.33323 0.94980 0.75154 0.87527 -0.03417 0.06020 0.21855 1.17436 0.81392 0.75084 0.40721 0.90814 0.89195 0.78668 -0.08197 -0.23411 0.20803 1.17433 0.81395 0.74932 0.38093 0.90043 0.89391 0.81041 -0.13317 -0.10521 0.23441 1.17438 0.81400 0.76845 0.32198 0.83709 0.88200 0.83604 -0.00060 -0.00165 0.20349 1.17439 0.81406 0.75052 0.54428 0.90475 0.92852 0.77889 0.07371 0.20369 0.26166 1.17444 0.81404 0.76699 0.52177 0.71605 0.98280 0.84911 0.10550 0.14556 0.24784 1.17432 0.81417 0.74254 0.53126 0.92628 0.88952 0.81856 0.16982 0.01732 0.28733 1.17418 0.81434 0.72209 0.72982 0.87105 0.93399 0.92865 0.16534 0.23621 0.22046 1.17419 0.81430 0.72226 0.73645 0.90577 0.90204 0.92268 0.20494 0.20960 0.22711 0.51646 0.25877 0.51241 0.21659 0.51284 0.26854 0.51038 0.25880 0.50881 0.26204 0.50881 0.26204 0.50938 0.26560 0.50939 0.26560 0.51184 0.25652 0.48453 0.15728 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 O O C C C C C C C C C C H H H H H H H H H H -0.217273 -0.411887 0.016462 0.094028 0.374955 0.280684 0.164839 -0.434459 -0.324103 -0.371111 -0.796135 -0.819351 0.224767 0.270996 0.218620 0.230816 0.229145 0.229144 0.225026 0.225009 0.231634 0.358193 0.00000 -2.65419871e-01 8.91616036e-01 -9.15102286e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6746 2.2663 -0.0002 2.3645 -52.9394 -69.8246 -74.0868 6.0472 0.0014 0.0000 12.6775 -4.2076 -8.4699 6.0472 0.0014 0.0000 60.3145 -1.8934 0.0133 -14.3122 -2.1787 0.0076 0.9562 -6.0405 0.0026 0.0013 -1184.0849 -1010.2915 -91.0631 28.0718 -0.0417 75.8154 0.0181 -0.0566 -0.0043 -419.9643 -272.3664 -206.3468 0.0073 -0.0065 -8.2008 0 -536.8054124 4.174E-9 1.172E-4 9.4254249,-3.1282736,-6.2971513,4.4959455,0.0010176,-0.0000368 C01 [X(C10H10O2)] -0.2654199 0.891616 -0.0000915 @ -0.000449905 -0.000343531 0.000002043 0.000026127 0.000021877 -0.000000507 -0.000174848 0.000091832 -0.000001278 0.000451997 0.000086737 -0.000000297 0.000043281 -0.000093158 -0.000000842 -0.000064317 0.000138260 0.000001188 -0.000207800 -0.000058503 0.000000220 0.000030440 0.000081664 0.000001095 0.000433731 0.000031788 -0.000002429 0.000113957 0.000045187 0.000000063 -0.000004372 -0.000077501 0.000000814 0.000067016 0.000038954 -0.000000614 -0.000031548 -0.000014881 0.000000028 -0.000001144 0.000034006 -0.000000432 -0.000051623 -0.000053344 0.000000037 0.000001725 0.000063625 0.000000164 -0.000034483 -0.000012939 -0.000029538 -0.000034802 -0.000013664 0.000029033 0.000004823 0.000030780 0.000020989 0.000005605 0.000031755 -0.000019533 -0.000093932 -0.000036333 -0.000000500 -0.000029929 0.000007387 0.000000295 152.1058 AuxInfo=1/0/N:12,11,8,10,9,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s1s6;s7s8;s6;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000273175 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,8,10,9,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s1s6;s7s8;s6;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29161.inp" -scrdir="/scratch/" chk=000273175-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 000273175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000425 0.000103 0.002500 0.000733 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.177280e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.6206053080 140 328 140 43 43 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 0 152.1058 AuxInfo=1/0/N:12,11,8,10,9,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s1s6;s7s8;s6;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901587 0.000000 2.328856 3.753308 0.000000 1.405224 2.419600 1.423981 0.000000 3.668669 4.315762 1.430276 2.468205 0.000000 2.323519 4.699888 1.468496 2.306242 2.673805 0.000000 2.501430 1.402136 2.497668 1.408612 2.915395 3.669422 0.000000 4.160048 3.779628 2.415718 2.764717 1.411297 3.857338 2.464796 0.000000 1.416195 4.266465 2.277280 2.238101 3.694624 1.380236 3.609495 4.609155 0.000000 3.731365 2.493866 2.825103 2.394946 2.491277 4.254393 1.410908 1.423417 4.593189 0.000000 3.774266 6.193914 2.680525 3.782600 3.413845 1.507815 5.098421 4.789181 2.567280 5.485568 0.000000 4.914910 5.833930 2.588475 3.881271 1.518215 3.289953 4.433192 2.547708 4.582291 3.876133 3.347561 0.000000 5.256143 4.657843 3.414638 3.860589 2.163912 4.801323 3.441408 1.096242 5.658473 2.168866 5.553503 2.737749 0.000000 2.118349 5.005257 3.355059 3.240281 4.760494 2.262609 4.550011 5.695558 1.086996 5.627462 3.021166 5.549708 6.745174 0.000000 4.656934 2.763649 3.922478 3.400396 3.470116 5.350228 2.174953 2.183744 5.630608 1.097754 6.577371 4.731441 2.482044 6.638739 0.000000 4.087310 6.776939 3.561081 4.438817 4.465636 2.163114 5.824004 5.809867 2.703029 6.384587 1.103846 4.447388 6.621417 2.733569 7.482324 0.000000 4.392262 6.621329 3.032626 4.237029 3.473904 2.172965 5.458385 4.848728 3.293003 5.684224 1.105437 3.135404 5.497431 3.780059 6.746619 1.783134 0.000000 4.392467 6.621240 3.032243 4.236900 3.473137 2.172961 5.458143 4.848022 3.293368 5.683735 1.105431 3.134247 5.496602 3.780667 6.746113 1.783141 1.780871 0.000000 5.141055 6.332083 2.928612 4.264669 2.185649 3.311805 4.960613 3.286087 4.631978 4.534047 3.092359 1.106166 3.509136 5.512734 5.415937 4.133504 3.095266 2.530467 0.000000 5.140406 6.332221 2.928005 4.264343 2.185666 3.310559 4.960754 3.286728 4.630902 4.534589 3.090584 1.106152 3.510138 5.511530 5.416693 4.132004 2.529906 3.092046 1.779391 0.000000 5.804918 6.302768 3.491470 4.637687 2.169750 4.361152 4.914914 2.637211 5.613381 4.060218 4.438025 1.103560 2.361056 6.610132 4.714384 5.532917 4.155775 4.155002 1.783015 1.783025 0.000000 3.879395 0.989464 4.470425 3.248493 4.784907 5.554546 1.976737 3.974178 5.223368 2.562521 7.024472 6.279852 4.678214 5.989495 2.412717 7.671468 7.398480 7.398300 6.836817 6.837182 6.597393 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:12,11,8,10,9,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s1s6;s7s8;s6;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3403229 0.9296222 0.5527439 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= 4278 NPrTT= 22018 LenC2= 4081 LenP2D= 14505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.68D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.601419326883 -536.640438927314 -0.039019600432 -536.751746251791 -0.111307324477 -536.365062598925 0.386683652867 -536.761790282337 -0.396727683413 -536.805296657453 -0.043506375115 -536.805501544919 -0.000204887466 -536.805527330023 -0.000025785105 -536.805531961230 -0.000004631207 -536.805457553326 0.000074407904 -536.805457507671 0.000000045655 -536.805457698648 -0.000000190977 -536.805457730847 -0.000000032200 -536.805457744765 -0.000000013918 -536.805457745501 -0.000000000736 -536.805457745512 -0.000000000011 -536.805457745516 -0.000000000003 -536.805457746 17 5.342235688808e+02 -2.589016957537e+03 8.493673256028e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 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= 6.04D-15 1.45D-09 XBig12= 3.42D+02 1.34D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 9.09D+01 2.03D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 8.82D-01 1.08D-01. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 2.85D-04 1.75D-03. 45 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 4.31D-08 2.20D-05. 10 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 3.99D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 1.30D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.038 -5.200 135.201 0.007 0.000 55.304 272.327 3.909 293.469 0.015 -0.001 85.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT785.500S 2018-03-13T16:42:55.000+01:00 -18.81809 -18.79400 -9.97067 -9.95445 -9.94799 -9.91685 -9.91404 -9.91320 -9.90779 -9.90283 -9.90079 -9.89311 -1.00830 -0.97131 -0.78063 -0.73593 -0.69622 -0.67355 -0.64201 -0.61225 -0.56607 -0.54995 -0.51571 -0.47311 -0.45119 -0.43830 -0.40879 -0.40246 -0.38576 -0.37226 -0.37049 -0.36531 -0.35615 -0.34578 -0.33494 -0.33093 -0.31735 -0.30246 -0.29543 -0.28026 -0.23476 -0.20636 -0.17963 -0.04452 -0.01956 0.01818 0.02669 0.06524 0.07865 0.10647 0.10805 0.11920 0.12286 0.13509 0.14590 0.15140 0.15907 0.16130 0.16747 0.18240 0.19344 0.19350 0.22085 0.23125 0.23208 0.24806 0.27453 0.27845 0.28510 0.28842 0.30632 0.32551 0.32783 0.33373 0.34488 0.35488 0.36158 0.36541 0.37340 0.37883 0.39342 0.40954 0.41047 0.41371 0.42737 0.44074 0.46433 0.47298 0.48664 0.49051 0.50820 0.54822 0.56633 0.57593 0.60542 0.63785 0.66200 0.69141 0.69615 0.70405 0.73181 0.76193 0.79017 0.81606 0.86002 0.87727 0.87951 0.91519 0.93593 0.97517 0.99019 1.00169 1.03711 1.05874 1.08452 1.09744 1.09903 1.13788 1.15821 1.16806 1.18424 1.19686 1.23298 1.30221 1.36215 1.41163 1.72931 1.77616 22.27126 22.50880 22.55739 22.57588 22.61551 22.62713 22.66363 22.69552 22.74468 22.79719 41.51727 41.53598 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 O O C C C C C C C C C C H H H H H H H H H H -0.217254 -0.411896 0.016911 0.093838 0.374609 0.280700 0.164901 -0.434533 -0.324172 -0.371066 -0.796167 -0.819333 0.224779 0.271028 0.218608 0.230843 0.229159 0.229158 0.225037 0.225020 0.231630 0.358200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.217254 -0.053695 0.016911 0.093838 0.374609 0.280700 0.164901 -0.209754 -0.053144 -0.152458 -0.107007 -0.137647 0.00000 3.61924073e-01 8.57029740e-01 9.16076036e-05 1.46037792e+02 -5.19990857e+00 1.35200755e+02 7.18183488e-03 -1.99654936e-05 5.53035365e+01 -0.0007 0.0005 0.0009 3.1986 6.8756 11.9811 87.2028 120.3652 137.5456 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 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 87.1783 120.3490 137.5414 188.8867 213.0615 218.3557 283.5048 305.9466 309.7070 328.4162 362.7721 441.8485 502.2874 541.6082 568.7386 573.1504 608.8985 625.5411 692.7354 730.6680 751.0756 780.8720 785.0159 906.9144 911.2678 956.4840 995.4615 1037.9019 1043.4289 1047.6556 1069.8913 1107.6382 1156.3742 1197.5086 1236.5339 1260.3091 1274.5804 1336.4124 1393.0587 1398.1964 1407.6461 1419.8127 1463.6954 1468.1271 1477.5555 1485.9139 1506.2758 1582.5149 1593.7740 1649.2253 2975.1478 2982.2565 3051.3598 3062.3960 3080.5127 3084.3668 3114.4514 3140.6836 3250.3141 3582.3754 1.5612 2.0138 2.6896 1.1324 3.4254 3.1191 3.6363 3.7020 3.1900 1.1576 4.2407 6.5971 5.3116 4.0969 3.3811 3.7358 5.3189 3.8028 6.4685 6.2281 4.1926 1.3372 1.5875 1.3172 5.3882 2.1050 1.5484 1.4685 2.4494 1.5091 4.0516 2.4879 1.4832 1.7717 2.2676 1.6495 2.5418 3.3109 3.8716 1.2528 1.3508 4.2938 1.0461 1.1796 1.0454 1.1014 3.5335 6.4996 6.5622 7.5176 1.0373 1.0367 1.0976 1.0981 1.0988 1.0983 1.0875 1.0953 1.1000 1.0661 0.0070 0.0172 0.0300 0.0238 0.0916 0.0876 0.1722 0.2042 0.1803 0.0736 0.3288 0.7588 0.7895 0.7081 0.6444 0.7231 1.1619 0.8767 1.8289 1.9591 1.3935 0.4804 0.5764 0.6383 2.6362 1.1346 0.9040 0.9321 1.5712 0.9759 2.7325 1.7984 1.1686 1.4969 2.0428 1.5437 2.4329 3.4840 4.4267 1.4430 1.5770 5.0998 1.3204 1.4980 1.3447 1.4328 4.7235 9.5903 9.8209 12.0472 5.4095 5.4322 6.0212 6.0674 6.1434 6.1561 6.2152 6.3658 6.8470 8.0607 0.1830 3.3482 0.2069 0.8971 4.2187 20.2629 5.4833 1.5295 2.1574 121.1428 4.0324 1.3413 1.6602 0.1072 1.7444 0.7851 1.1631 23.2170 4.6897 3.6472 6.9005 17.2403 57.6106 0.8948 48.1405 23.1951 8.7937 0.2104 11.9864 10.0856 100.1132 100.3565 14.2244 32.1928 6.2173 46.5672 33.9494 25.6467 3.7020 1.3209 16.7230 11.8488 0.1227 31.9940 31.9093 1.7224 66.4811 18.1976 3.7604 18.7774 16.9764 55.9012 9.4697 33.0826 47.1807 1.2843 17.0192 20.8666 0.5263 41.0701 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 -0.11 0.04 0.26 0.33 -0.04 -0.26 0.33 0.27 -0.22 -0.37 -0.27 0.22 -0.37 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.46 -0.15 0.19 -0.10 0.15 -0.19 -0.10 0.22 -0.29 -0.19 -0.22 0.29 -0.19 0.00 0.00 0.43 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 -0.32 -0.03 0.29 0.19 0.03 -0.29 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