Gaussian 09 GINC-KIMIK2075 CBGUSER 000268678 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.14479999999992 0 1 AuxInfo=1/0/N:12,11,7,8,6,10,9,5,2,4,3,1/CRV:1.3,2.3,6.3,7.3,10.1,11.1/rA:23SOO1O1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5;s1s3s5;s2s4s7;s8;s11;s6;s6;s7;s7;s8;s8;s5;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11613.inp" -scrdir="/scratch/" chk=000268678.chk nprocshared=4 mem=3GB #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 000268678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 6 9 10 23 9 10 8 9 19 7 13 14 10 15 16 11 17 18 12 20 21 22 1.8178 1.8146 1.3779 0.9944 1.2088 1.2081 1.4861 1.3757 1.0179 1.5178 1.1119 1.111 1.4983 1.1246 1.1149 1.5046 1.115 1.1217 1.3303 1.0926 1.0821 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 8 8 9 1 1 1 7 7 13 6 6 6 10 10 15 5 5 5 11 11 17 1 1 3 2 2 4 8 8 12 11 11 21 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 23 9 19 19 7 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 3 5 5 4 7 7 12 20 20 21 22 22 102.2497 112.7028 120.6986 116.3106 122.3878 110.2045 106.4527 110.3208 112.0528 111.1023 106.5536 111.012 110.3882 112.2049 109.2989 109.4443 104.2602 111.0372 108.2301 109.5575 112.1038 109.332 106.4543 122.2813 111.0929 126.5724 119.6889 109.5685 130.7413 122.9533 114.9521 122.079 122.981 124.2448 112.7732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 23 23 9 9 9 19 19 19 8 8 19 19 1 1 1 13 13 13 14 14 14 6 6 15 15 16 16 5 5 17 17 18 18 8 8 20 20 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 9 9 10 10 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 13 14 3 5 4 7 11 17 18 11 17 18 1 3 1 3 10 15 16 10 15 16 10 15 16 2 4 2 4 2 4 12 20 12 20 12 20 21 22 21 22 67.6083 -170.6667 -55.443 -9.893 172.6046 0.939 -179.4331 110.5109 -126.0439 -10.355 -60.7941 62.6511 178.34 -178.1384 4.4909 -7.3731 175.2562 171.0996 -67.5375 48.2826 52.7597 174.1226 -70.0572 -66.3073 55.0556 170.8758 -179.8846 -0.3112 58.1155 -122.3111 -55.4875 124.0859 140.4574 -40.9543 19.2614 -162.1502 -98.5439 80.0445 178.229 -1.3888 -0.2605 -179.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 138 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= 4851 NPrTT= 24155 LenC2= 4237 LenP2D= 13907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.20D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00268 0.00508 0.00536 0.00607 0.00857 0.01104 0.01698 0.01977 0.02444 0.02974 0.03078 0.03859 0.04697 0.04996 0.05134 0.05449 0.05488 0.06102 0.06451 0.09587 0.09881 0.11603 0.13085 0.13212 0.14129 0.14829 0.15924 0.15998 0.16013 0.16069 0.20249 0.21645 0.21987 0.22050 0.22248 0.22638 0.24824 0.25013 0.25096 0.25222 0.27358 0.31061 0.31148 0.31498 0.32027 0.32118 0.32200 0.32440 0.32820 0.32904 0.33478 0.34530 0.35734 0.35921 0.38927 0.44713 0.48612 0.49387 0.50457 0.59793 0.87368 1.00911 RFO step: Lambda=-3.98511416D-08. 1 2 3 0.00167719 0.00000212 0.00000000 0.00000173 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.56387 3.56119 2.65114 1.88210 2.37771 2.36378 2.79745 2.59945 1.93203 2.90072 2.08108 2.07993 2.86543 2.08789 2.09063 2.86374 2.09217 2.08895 2.56289 2.07753 2.06979 2.07414 1.70248 1.90480 2.13739 2.06236 2.08314 1.95038 1.83817 1.86731 1.96001 1.93761 1.90545 1.94963 1.92280 1.94438 1.89641 1.88685 1.86085 1.94713 1.92019 1.84999 1.92625 1.93626 1.88157 2.14343 1.95024 2.18951 2.12974 1.93547 2.21794 2.16623 2.01750 2.09942 2.12234 2.12235 2.03844 1.36252 -2.78787 -0.76172 -0.00743 3.13081 0.00691 3.14052 2.17874 -1.96054 0.06922 -0.93711 1.20679 -3.04663 -3.13573 0.00241 -0.02017 3.11797 3.02473 -1.14898 0.91251 0.96343 3.07291 -1.14878 -1.17526 0.93421 2.99570 3.09349 -0.05659 0.96872 -2.18136 -1.04436 2.08875 2.14600 -1.00473 0.00557 3.13802 -2.07881 1.05364 3.11876 -0.01127 -0.01328 3.13987 0.00004 0.00001 -0.00002 -0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00013 -0.00002 -0.00010 -0.00001 -0.00006 -0.00004 -0.00015 -0.00010 -0.00002 0.00004 -0.00005 0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00004 0.00005 -0.00003 -0.00001 -0.00002 -0.00006 -0.00001 0.00006 0.00000 -0.00004 0.00006 -0.00018 0.00010 -0.00017 0.00006 -0.00001 0.00020 0.00008 0.00005 -0.00004 0.00004 -0.00007 -0.00006 0.00012 0.00007 0.00007 0.00005 -0.00012 -0.00020 -0.00008 0.00002 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00006 -0.00006 0.00005 0.00000 0.00011 0.00014 0.00034 0.00035 0.00035 -0.00003 -0.00037 0.00073 0.00092 0.00077 -0.00039 -0.00020 -0.00035 -0.00014 -0.00015 0.00099 0.00099 -0.00023 -0.00010 -0.00017 -0.00028 -0.00015 -0.00021 -0.00057 -0.00045 -0.00051 -0.00167 -0.00204 -0.00181 -0.00217 -0.00172 -0.00208 0.00118 0.00077 0.00097 0.00056 0.00127 0.00085 -0.00056 -0.00033 -0.00013 0.00010 0.00011 0.00008 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00008 0.00005 0.00004 0.00000 -0.00003 0.00005 -0.00007 -0.00004 -0.00002 0.00004 0.00004 0.00001 0.00012 -0.00016 0.00013 -0.00009 -0.00001 0.00003 0.00005 0.00001 -0.00005 -0.00003 -0.00001 0.00006 -0.00006 0.00000 0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00027 0.00022 0.00022 0.00043 0.00027 -0.00019 -0.00026 -0.00020 -0.00020 -0.00019 -0.00041 -0.00041 -0.00040 0.00028 0.00011 0.00049 0.00033 -0.00051 -0.00026 -0.00029 -0.00044 -0.00018 -0.00021 -0.00050 -0.00025 -0.00028 -0.00176 -0.00184 -0.00201 -0.00208 -0.00202 -0.00210 0.00020 0.00063 0.00015 0.00058 0.00022 0.00065 0.00061 -0.00002 0.00016 -0.00047 0.00024 0.00005 -0.00011 -0.00002 -0.00007 -0.00003 -0.00011 -0.00006 -0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00003 0.00005 0.00000 0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00009 0.00010 0.00004 -0.00004 0.00003 -0.00013 0.00003 -0.00021 0.00003 0.00003 0.00024 0.00008 0.00017 -0.00020 0.00017 -0.00016 -0.00007 0.00015 0.00012 0.00009 0.00000 -0.00016 -0.00021 -0.00002 -0.00004 0.00006 0.00004 0.00000 -0.00004 0.00003 -0.00009 0.00007 -0.00002 0.00006 -0.00003 0.00038 0.00037 0.00056 0.00078 0.00062 -0.00022 -0.00063 0.00054 0.00072 0.00059 -0.00080 -0.00061 -0.00075 0.00013 -0.00003 0.00148 0.00131 -0.00074 -0.00036 -0.00046 -0.00071 -0.00033 -0.00043 -0.00108 -0.00069 -0.00079 -0.00343 -0.00387 -0.00382 -0.00426 -0.00374 -0.00418 0.00138 0.00140 0.00113 0.00114 0.00149 0.00151 0.00005 -0.00034 0.00003 -0.00036 3.56410 3.56125 2.65103 1.88208 2.37763 2.36375 2.79734 2.59939 1.93202 2.90074 2.08103 2.07994 2.86544 2.08785 2.09068 2.86374 2.09221 2.08898 2.56287 2.07752 2.06979 2.07412 1.70239 1.90490 2.13743 2.06233 2.08317 1.95025 1.83820 1.86710 1.96005 1.93764 1.90569 1.94971 1.92297 1.94418 1.89658 1.88669 1.86078 1.94728 1.92031 1.85008 1.92625 1.93611 1.88136 2.14341 1.95020 2.18957 2.12978 1.93547 2.21790 2.16625 2.01741 2.09949 2.12232 2.12241 2.03841 1.36291 -2.78750 -0.76116 -0.00665 3.13143 0.00668 3.13989 2.17928 -1.95982 0.06980 -0.93791 1.20618 -3.04738 -3.13559 0.00238 -0.01869 3.11928 3.02398 -1.14934 0.91205 0.96272 3.07258 -1.14921 -1.17634 0.93352 2.99491 3.09005 -0.06046 0.96490 -2.18561 -1.04810 2.08457 2.14739 -1.00333 0.00669 3.13916 -2.07732 1.05515 3.11881 -0.01162 -0.01326 3.13951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.007701 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499992e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 6 9 10 23 9 10 8 9 19 7 13 14 10 15 16 11 17 18 12 20 21 22 1.8859 1.8845 1.4029 0.996 1.2582 1.2509 1.4803 1.3756 1.0224 1.535 1.1013 1.1006 1.5163 1.1049 1.1063 1.5154 1.1071 1.1054 1.3562 1.0994 1.0953 1.0976 -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 = 0.0|-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 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 6 10 8 8 9 1 1 1 7 7 13 6 6 6 10 10 15 5 5 5 11 11 17 1 1 3 2 2 4 8 8 12 11 11 21 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 23 9 19 19 7 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 3 5 5 4 7 7 12 20 20 21 22 22 97.545 109.1369 122.4637 118.1648 119.3554 111.7486 105.3196 106.9891 112.3005 111.0167 109.1741 111.7054 110.1685 111.405 108.6564 108.1083 106.6188 111.5624 110.0189 105.9969 110.3659 110.9396 107.8058 122.8095 111.7403 125.4499 122.0251 110.8942 127.0789 124.1156 115.5945 120.2879 121.6011 121.6019 116.7939 -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 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 9 9 9 6 6 23 23 9 9 9 19 19 19 8 8 19 19 1 1 1 13 13 13 14 14 14 6 6 15 15 16 16 5 5 17 17 18 18 8 8 20 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 6 6 6 9 9 10 10 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 13 14 3 5 4 7 11 17 18 11 17 18 1 3 1 3 10 15 16 10 15 16 10 15 16 2 4 2 4 2 4 12 20 12 20 12 20 21 22 21 78.0669 -159.733 -43.6436 -0.4258 179.3822 0.3956 179.9385 124.8328 -112.3308 3.9659 -53.6923 69.1441 -174.5593 -179.6639 0.138 -1.1556 178.6463 173.304 -65.8319 52.2829 55.2007 176.0648 -65.8205 -67.3376 53.5264 171.6412 177.2437 -3.2421 55.5033 -124.9825 -59.8377 119.6765 122.9568 -57.567 0.319 179.7951 -119.1068 60.3693 178.6918 -0.6459 -0.7611 -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 0 178.14479999999992 AuxInfo=1/0/N:12,11,7,8,6,10,9,5,2,4,3,1/CRV:1.3,2.3,6.3,7.3,10.1,11.1/rA:23SOO1O1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5;s1s3s5;s2s4s7;s8;s11;s6;s6;s7;s7;s8;s8;s5;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.084614 0.000000 2.664071 4.860264 0.000000 4.661754 2.237635 5.010465 0.000000 2.642428 6.716897 2.309930 6.746205 0.000000 1.817792 3.693604 2.953378 2.875054 4.073180 0.000000 2.741158 2.350861 3.023958 2.463101 4.571331 1.517815 0.000000 4.073614 7.577680 2.872516 7.788593 1.486144 5.309247 5.635749 0.000000 1.814633 5.423030 1.208838 5.394146 1.375743 2.827900 3.268916 2.487744 0.000000 4.096199 1.377931 4.242176 1.208051 6.007702 2.485858 1.498293 7.008267 4.665339 0.000000 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0.01011 -0.00213 -0.00421 -0.00171 -0.01151 -0.00655 0.02592 0.02561 0.05569 0.03103 0.07570 -0.01675 -0.00724 0.05000 0.00746 -0.02194 -0.00226 -0.02954 -0.00030 -0.00990 -0.01176 -0.00427 -0.05564 0.02805 0.07791 0.00695 0.02581 -0.05888 0.00134 0.00055 0.01018 0.01501 0.00559 0.03600 -0.00009 0.00950 -0.01151 0.24898 -0.03143 1.34763 0.06071 -0.11436 -0.21591 -0.01340 0.07973 0.36502 0.02758 -0.03084 -0.08306 -0.05298 0.07814 -0.73509 -0.50149 -0.01278 -0.27490 -0.18424 0.02648 -0.17537 0.21784 0.08128 -0.12137 0.10111 -0.15059 0.06746 -0.13920 0.10323 -0.18166 0.43943 0.24717 0.18963 0.35292 0.28677 -0.24393 -0.32311 0.31296 0.16594 -0.03381 -0.07269 0.13644 -0.02334 0.11347 0.04617 0.04584 0.06012 -0.07052 0.17115 0.02761 -0.15941 0.20599 -0.07127 -0.18354 -0.15489 -1.27748 -0.45897 -0.21955 0.16856 -0.03893 -0.76765 -0.98000 -0.75461 -0.86831 -0.03152 0.07686 -0.14068 -0.05475 -0.05366 -0.22429 -0.28629 0.39525 0.27497 -0.06427 -0.00727 -0.07249 -0.61130 -0.14717 0.18887 -0.01544 0.30171 -0.00627 -0.00327 0.00215 -0.05993 -0.00503 -0.00253 -0.01246 -0.05384 0.00181 -0.06826 0.00282 -0.00639 -0.00341 0.00066 0.00476 -0.01252 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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0.21014 0.21034 0.62859 0.76979 0.73564 0.38158 0.76054 0.67778 1.13231 0.85944 0.95058 0.87579 1.07704 1.24395 1.14570 0.28797 0.48205 0.36307 1.13242 0.85927 0.97065 0.82796 1.24711 1.07319 1.09994 0.38423 0.32385 0.27040 1.13245 0.85924 0.97429 0.82973 1.20048 1.04420 1.16756 0.34996 0.30171 0.35455 1.15915 0.83119 0.82223 0.70438 0.95428 1.13170 1.02857 0.08800 0.39555 0.23819 1.17427 0.81424 0.71856 0.78528 0.83027 0.92579 0.91544 0.13432 0.22480 0.15966 1.17420 0.81421 0.72444 0.62389 0.86573 0.92576 0.91058 0.11000 0.18679 0.11197 1.17431 0.81426 0.73311 0.67316 0.85002 0.92519 0.86606 0.11104 0.16579 0.12669 1.17446 0.81426 0.79258 0.32906 0.87662 0.80307 0.85988 0.08913 0.14643 0.13826 1.17462 0.81395 0.81273 0.20500 0.90050 0.77829 0.77877 0.12797 0.14335 0.08652 1.17447 0.81418 0.76533 0.42074 0.93183 0.84005 0.81854 -0.02366 0.10886 0.18257 1.17441 0.81428 0.75573 0.57289 0.94255 0.87173 0.82316 0.11350 0.26509 0.24970 0.50255 0.21489 0.50281 0.20987 0.49033 0.19084 0.49933 0.23565 0.50899 0.26255 0.49746 0.24142 0.49243 0.18579 0.51506 0.23647 0.51846 0.25570 0.51915 0.25546 0.47230 0.15268 -2.7451 1.4152 -0.1249 3.0910 -65.0317 -80.0328 -80.5056 1.0730 -5.7517 0.2183 10.1583 -4.8428 -5.3156 1.0730 -5.7517 0.2183 -31.5175 -26.3533 -60.3138 -13.9955 14.1837 -64.7854 -0.6039 -9.7862 -17.7953 17.2985 -4083.6147 -265.4051 -499.2824 48.3516 -280.8042 -39.7678 -47.1200 -26.2764 -39.4895 -841.3095 -833.6041 -128.2306 16.2496 -27.7017 -28.5566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14479999999992 AuxInfo=1/0/N:12,11,7,8,6,10,9,5,2,4,3,1/CRV:1.3,2.3,6.3,7.3,10.1,11.1/rA:23SOO1O1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5;s1s3s5;s2s4s7;s8;s11;s6;s6;s7;s7;s8;s8;s5;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.241144 0.000000 2.775621 5.124416 0.000000 4.735390 2.322500 4.975604 0.000000 2.713651 6.854039 2.341584 6.764724 0.000000 1.885917 3.763618 2.928757 2.871091 4.108970 0.000000 2.838698 2.405157 3.265911 2.480115 4.682051 1.534997 0.000000 4.150096 7.728188 2.908573 7.790379 1.480346 5.337882 5.767030 0.000000 1.884502 5.611096 1.258228 5.406159 1.375572 2.835728 3.423869 2.503932 0.000000 4.214817 1.402923 4.368888 1.250858 6.091143 2.525283 1.516320 7.091471 4.772210 0.000000 5.033286 9.064790 4.056128 8.878524 2.477272 6.332845 7.001512 1.515428 3.592519 8.307938 0.000000 6.171017 10.250647 5.332667 10.176681 3.576482 7.590594 8.205619 2.537970 4.821579 9.554300 1.356221 0.000000 2.422168 4.097554 3.978192 2.773214 4.949619 1.101262 2.202705 6.258733 3.770727 2.775435 7.141890 8.384384 0.000000 2.445635 4.113091 2.543358 2.956965 4.116421 1.100650 2.186203 5.166834 2.789063 2.850902 6.065996 7.387888 1.794551 0.000000 3.081109 2.622389 2.630993 3.189747 4.244353 2.178625 1.104862 5.120837 3.029635 2.142847 6.454882 7.633839 3.109489 2.490695 0.000000 2.979670 2.647765 3.961888 3.158390 4.934240 2.195378 1.106315 6.097762 3.851741 2.136810 7.367721 8.481630 2.606360 3.107369 1.773085 0.000000 4.711089 7.988183 3.583716 8.340102 2.130556 5.946533 6.155385 1.107128 3.177207 7.512852 2.165648 2.662740 6.893119 5.908643 5.433278 6.343156 0.000000 4.382508 7.303365 2.411045 7.380515 2.077335 5.199695 5.530631 1.105422 2.526413 6.713662 2.171601 3.254139 6.194607 4.858879 4.772176 6.020301 1.787785 0.000000 2.714530 7.356272 3.234951 7.214492 1.022388 4.420893 5.088623 2.159967 2.077582 6.554532 2.764794 3.637639 5.106213 4.598745 4.814013 5.172193 2.590655 2.998380 0.000000 4.983301 9.138545 4.060190 8.677737 2.799561 6.167189 7.026977 2.223646 3.658494 8.254105 1.099379 2.133525 6.895526 5.772826 6.577767 7.499825 3.124465 2.593644 3.093785 0.000000 6.944230 11.196467 6.197205 10.981329 4.475638 8.374332 9.103794 3.537451 5.685468 10.433363 2.143770 1.095287 9.106838 8.119166 8.580237 9.409713 3.755691 4.176069 4.454123 2.484706 0.000000 6.538754 10.399943 5.707732 10.558365 3.895031 7.996346 8.442998 2.799674 5.187582 9.826118 2.145716 1.097587 8.833141 7.892570 7.808231 8.619225 2.462198 3.557188 3.919596 3.119196 1.867670 0.000000 6.096836 0.995964 5.930593 2.395740 7.766300 4.487233 3.272892 8.619979 6.488916 1.968821 9.931615 11.142385 4.685248 4.734951 3.541979 3.557071 8.913492 8.139816 8.287014 9.954814 12.071430 11.320798 0.000000 2.2806289 0.2553190 0.2427783 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= 142 142 143 143 143 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 24155 LenC2= 4200 LenP2D= 13728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.22D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -950.724900776114 -950.499631573150 0.225269202964 -950.931518246815 -0.431886673665 -950.976976094999 -0.045457848184 -951.035926705581 -0.058950610582 -951.051521316051 -0.015594610470 -951.053220513848 -0.001699197797 -951.053352681733 -0.000132167885 -951.053379468949 -0.000026787216 -951.053548706343 -0.000169237394 -951.053546426649 0.000002279694 -951.053549098551 -0.000002671902 -951.053549114263 -0.000000015712 -951.053549154362 -0.000000040099 -951.053549156955 -0.000000002593 -951.053549157079 -0.000000000124 -951.053549157080 -0.000000000002 -951.053549157083 -0.000000000003 -951.053549157 18 9.481172136919e+02 -3.767735924000e+03 1.104864095996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08000599e+00 5.56787483e-01 -4.91379333e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009957445 0.021818954 0.032331189 0.004573917 0.014275401 -0.027542718 0.020037706 -0.046289399 -0.059313306 0.025217345 -0.042899544 0.050732054 -0.010192531 -0.007174078 -0.014156843 0.012237310 -0.016162763 0.003057310 -0.005426351 0.003085880 -0.012635599 0.007497600 0.007224838 -0.008369399 -0.023518184 0.036903914 0.043441362 -0.017584081 0.031131461 -0.036263344 0.017672395 0.002953267 0.000796567 -0.025731160 -0.004152090 0.001070492 -0.004257867 0.000925017 -0.004503720 -0.000507312 0.005569795 -0.000931648 0.007221119 0.000970273 0.009668352 0.002097389 -0.005332074 0.002778511 -0.000543452 -0.005927105 0.001324659 0.002220562 0.005571221 0.010518769 0.003628899 0.001349406 0.003962702 0.000116094 -0.004086132 0.001980322 -0.003523402 -0.008698753 0.005804429 0.000100426 0.010490405 -0.007755949 -0.001378979 -0.001547896 0.004005807 0.059313306 0.018286377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.070872057652 -951.070921597207 -0.000049539555 -951.070921210761 0.000000386445 -951.070921912267 -0.000000701506 -951.070921989717 -0.000000077449 -951.070922016408 -0.000000026692 -951.070922018523 -0.000000002115 -951.070922018610 -0.000000000087 -951.070922018633 -0.000000000023 -951.070922019 9 9.474362594608e+02 -3.737173035299e+03 1.090000161482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 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 -88.095332 -18.812379 -18.770822 -18.760044 -14.046497 -10.042096 -10.029478 -9.952535 -9.936017 -9.924172 -9.922257 -9.912291 -7.696737 -5.719738 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1.346179 2.141916 1.305048 1.940058 1.527166 1.621932 1.537625 2.107018 1.657293 1.841555 1.703758 2.454060 1.775752 1.721278 2.448947 2.756224 3.402960 2.844318 2.780542 2.531909 2.606170 2.282961 2.661535 2.475017 2.455779 2.633828 2.476392 2.296882 2.389992 2.558071 2.695382 2.769197 2.835416 2.664510 2.926369 2.824973 2.789568 3.007221 2.826529 2.929642 3.149758 2.905560 2.686208 2.766570 2.677315 2.533094 2.580130 2.745188 2.772667 2.704573 2.776997 2.981117 2.828742 3.472429 4.866007 5.096526 5.172110 13.851109 13.877775 13.883766 29.751151 57.401214 57.400982 57.398335 57.403055 57.396005 57.380009 57.394010 80.073458 105.854875 105.843465 105.846801 495.226780 9.474362594608D+02 PT1307S Thu Mar 1 07:30:08 2018 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 S O O O N C C C C C C C H H H H H H H H H H H 0.165760 -0.417897 -0.189029 -0.214169 -0.353220 -0.682646 -0.447578 -0.439626 -0.023759 0.178303 -0.032914 -0.583052 0.282569 0.287323 0.318831 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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 -88.09533 -18.81238 -18.77082 -18.76004 -14.04650 -10.04210 -10.02948 -9.95254 -9.93602 -9.92417 -9.92226 -9.91229 -7.69674 -5.71974 -5.71493 -5.70643 -1.01902 -0.97166 -0.93930 -0.86560 -0.74944 -0.72910 -0.68639 -0.64387 -0.59402 -0.55257 -0.53484 -0.52231 -0.47274 -0.44818 -0.44456 -0.41712 -0.41611 -0.41373 -0.41274 -0.38338 -0.37247 -0.35934 -0.35658 -0.34755 -0.33945 -0.32809 -0.32096 -0.30575 -0.27871 -0.25565 -0.23808 -0.23599 -0.22783 -0.21337 -0.05358 -0.04880 -0.02565 -0.01494 0.01793 0.03794 0.06685 0.09967 0.10416 0.10845 0.11009 0.11357 0.13792 0.14752 0.15406 0.15933 0.16220 0.16979 0.18865 0.20708 0.21297 0.22347 0.23438 0.25339 0.26544 0.26652 0.27819 0.28408 0.28538 0.30438 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22733 0.97805 1.00782 1.07788 0.84935 1.79085 1.80406 1.80026 0.21203 0.21041 0.21087 0.60243 0.76606 0.71840 0.39994 0.78556 0.69755 1.13238 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0.51203 0.26362 0.51190 0.26942 0.47296 0.14965 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 S O O O N C C C C C C C H H H H H H H H H H H 0.120084 -0.412672 -0.229476 -0.238712 -0.330649 -0.654980 -0.426172 -0.434560 0.001670 0.195077 -0.043442 -0.559349 0.279558 0.300947 0.300282 0.260774 0.227093 0.260672 0.321504 0.241925 0.224350 0.218686 0.377388 0.00000 -1.07912136e+00 7.81661759e-01 -1.30590091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7429 1.9868 -0.3319 3.4030 -63.3615 -81.2779 -80.5504 2.1613 -5.8070 0.1042 11.7018 -6.2146 -5.4871 2.1613 -5.8070 0.1042 -28.2261 -18.4653 -63.8782 -15.1253 21.8622 -57.7694 1.4137 -7.8441 -17.5209 18.1836 -4254.4583 -256.4673 -505.9276 14.3787 -316.3342 -78.5112 -38.1834 -4.0208 -33.6198 -899.6934 -873.8708 -127.7053 2.7339 -9.9791 -39.8317 0 -951.070922 8.088E-9 2.467E-5 8.6999704,-4.6204361,-4.0795343,1.6068546,-4.3173629,0.0774614 C01[X(C7H11N1O3S1)] -1.0791214 0.7816618 -0.1305901 @ -0.000042306 0.000039256 0.000052235 -0.000007743 -0.000017116 0.000021293 -0.000019951 0.000047829 0.000035339 -0.000011103 0.000035119 0.000018492 0.000003879 -0.000006599 0.000013978 0.000051723 -0.000043984 -0.000028647 -0.000008980 -0.000019411 0.000001481 0.000014073 0.000006619 0.000010807 0.000041879 -0.000081105 -0.000071384 0.000033690 -0.000041044 -0.000035917 -0.000020284 -0.000014176 -0.000007544 0.000028665 -0.000014202 -0.000008647 -0.000016725 0.000011354 0.000007474 -0.000010353 0.000009628 -0.000004115 0.000010080 0.000021428 0.000002467 -0.000010144 0.000003286 0.000019054 -0.000003743 -0.000001803 0.000002900 -0.000001099 0.000013869 -0.000003728 -0.000004890 0.000020314 -0.000019598 0.000006545 0.000001974 -0.000000520 -0.000017356 0.000002669 0.000001413 -0.000010043 0.000011742 -0.000008155 -0.000005812 0.000014351 0.000001321 178.14479999999992 AuxInfo=1/0/N:12,11,7,8,6,10,9,5,2,4,3,1/CRV:1.3,2.3,6.3,7.3,10.1,11.1/rA:23SOO1O1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5;s1s3s5;s2s4s7;s8;s11;s6;s6;s7;s7;s8;s8;s5;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000268678 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.14479999999992 0 1 AuxInfo=1/0/N:12,11,7,8,6,10,9,5,2,4,3,1/CRV:1.3,2.3,6.3,7.3,10.1,11.1/rA:23SOO1O1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5;s1s3s5;s2s4s7;s8;s11;s6;s6;s7;s7;s8;s8;s5;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23721.inp" -scrdir="/scratch/" chk=000268678-Freq.chk nprocshared=4 mem=3GB #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 000268678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 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 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| 0.000133 0.000040 0.097127 0.030985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.080879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.6657219934 150 344 150 50 50 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 0 178.14479999999992 AuxInfo=1/0/N:12,11,7,8,6,10,9,5,2,4,3,1/CRV:1.3,2.3,6.3,7.3,10.1,11.1/rA:23SOO1O1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5;s1s3s5;s2s4s7;s8;s11;s6;s6;s7;s7;s8;s8;s5;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.241145 0.000000 2.775621 5.124416 0.000000 4.735390 2.322500 4.975603 0.000000 2.713650 6.854039 2.341584 6.764723 0.000000 1.885917 3.763617 2.928756 2.871091 4.108969 0.000000 2.838698 2.405157 3.265911 2.480114 4.682051 1.534996 0.000000 4.150095 7.728187 2.908573 7.790379 1.480346 5.337881 5.767030 0.000000 1.884502 5.611096 1.258228 5.406158 1.375572 2.835727 3.423868 2.503932 0.000000 4.214817 1.402923 4.368887 1.250859 6.091142 2.525283 1.516320 7.091471 4.772209 0.000000 5.033285 9.064789 4.056128 8.878524 2.477273 6.332844 7.001512 1.515428 3.592519 8.307938 0.000000 6.171016 10.250646 5.332667 10.176681 3.576482 7.590594 8.205618 2.537970 4.821579 9.554300 1.356220 0.000000 2.422168 4.097554 3.978191 2.773213 4.949618 1.101262 2.202704 6.258732 3.770726 2.775434 7.141889 8.384383 0.000000 2.445635 4.113091 2.543358 2.956965 4.116420 1.100650 2.186203 5.166834 2.789063 2.850902 6.065996 7.387888 1.794551 0.000000 3.081109 2.622389 2.630992 3.189747 4.244352 2.178625 1.104863 5.120836 3.029634 2.142847 6.454881 7.633838 3.109488 2.490695 0.000000 2.979671 2.647765 3.961888 3.158390 4.934240 2.195378 1.106315 6.097762 3.851741 2.136810 7.367721 8.481630 2.606360 3.107370 1.773085 0.000000 4.711089 7.988183 3.583716 8.340102 2.130556 5.946533 6.155385 1.107128 3.177207 7.512852 2.165648 2.662739 6.893119 5.908644 5.433278 6.343156 0.000000 4.382508 7.303365 2.411046 7.380515 2.077335 5.199695 5.530631 1.105422 2.526414 6.713662 2.171601 3.254138 6.194607 4.858879 4.772176 6.020302 1.787785 0.000000 2.714530 7.356272 3.234952 7.214492 1.022388 4.420893 5.088623 2.159967 2.077583 6.554532 2.764794 3.637638 5.106213 4.598745 4.814013 5.172194 2.590655 2.998381 0.000000 4.983301 9.138544 4.060190 8.677736 2.799561 6.167189 7.026977 2.223646 3.658494 8.254105 1.099379 2.133525 6.895525 5.772826 6.577767 7.499825 3.124464 2.593644 3.093786 0.000000 6.944229 11.196467 6.197205 10.981328 4.475638 8.374332 9.103793 3.537451 5.685468 10.433363 2.143769 1.095288 9.106838 8.119165 8.580237 9.409713 3.755690 4.176068 4.454123 2.484706 0.000000 6.538754 10.399943 5.707733 10.558365 3.895032 7.996346 8.442999 2.799674 5.187583 9.826118 2.145716 1.097587 8.833141 7.892570 7.808231 8.619226 2.462198 3.557188 3.919596 3.119196 1.867670 0.000000 6.096836 0.995964 5.930593 2.395741 7.766300 4.487233 3.272892 8.619979 6.488916 1.968821 9.931615 11.142385 4.685248 4.734952 3.541979 3.557071 8.913493 8.139816 8.287014 9.954813 12.071430 11.320799 0.000000 C7H11NO3S 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 0 178.14479999999992 AuxInfo=1/0/N:12,11,7,8,6,10,9,5,2,4,3,1/CRV:1.3,2.3,6.3,7.3,10.1,11.1/rA:23SOO1O1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5;s1s3s5;s2s4s7;s8;s11;s6;s6;s7;s7;s8;s8;s5;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2806290 0.2553190 0.2427783 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= 4851 NPrTT= 24155 LenC2= 4200 LenP2D= 13728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.22D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -950.734840652372 -950.311738369502 0.423102282870 -950.814424120066 -0.502685750565 -951.034389275252 -0.219965155186 -951.030123066639 0.004266208613 -951.056007295134 -0.025884228495 -951.069898329742 -0.013891034608 -951.070797686678 -0.000899356936 -951.070839901761 -0.000042215083 -951.070843592603 -0.000003690842 -951.070845354653 -0.000001762050 -951.070884449990 -0.000039095338 -951.070884454098 -0.000000004107 -951.070884533370 -0.000000079273 -951.070884633179 -0.000000099808 -951.070884654890 -0.000000021711 -951.070884655311 -0.000000000421 -951.070884655380 -0.000000000068 -951.070884655375 0.000000000005 -951.070884655 19 9.474363777535e+02 -3.737173360217e+03 1.090000375814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861835. 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= 11325 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= 6.94D-15 1.39D-09 XBig12= 2.21D+02 4.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.94D-15 1.39D-09 XBig12= 9.69D+01 2.83D+00. 69 vectors produced by pass 2 Test12= 6.94D-15 1.39D-09 XBig12= 4.10D-01 8.04D-02. 69 vectors produced by pass 3 Test12= 6.94D-15 1.39D-09 XBig12= 3.80D-04 1.93D-03. 45 vectors produced by pass 4 Test12= 6.94D-15 1.39D-09 XBig12= 3.89D-08 2.32D-05. 7 vectors produced by pass 5 Test12= 6.94D-15 1.39D-09 XBig12= 3.56D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 6.94D-15 1.39D-09 XBig12= 6.07D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.101 3.579 89.380 12.149 1.777 79.224 250.278 5.308 177.907 39.470 -5.467 152.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT633.200S Thu Mar 1 07:33:02 2018 -88.09532 -18.81238 -18.77083 -18.76004 -14.04648 -10.04210 -10.02947 -9.95253 -9.93601 -9.92417 -9.92226 -9.91229 -7.69673 -5.71973 -5.71492 -5.70642 -1.01902 -0.97166 -0.93931 -0.86559 -0.74943 -0.72910 -0.68639 -0.64386 -0.59402 -0.55256 -0.53484 -0.52231 -0.47274 -0.44818 -0.44456 -0.41712 -0.41611 -0.41373 -0.41273 -0.38338 -0.37246 -0.35934 -0.35658 -0.34755 -0.33945 -0.32809 -0.32096 -0.30575 -0.27871 -0.25564 -0.23808 -0.23599 -0.22783 -0.21336 -0.05358 -0.04880 -0.02564 -0.01494 0.01793 0.03794 0.06685 0.09966 0.10415 0.10844 0.11008 0.11356 0.13792 0.14752 0.15405 0.15933 0.16220 0.16978 0.18865 0.20707 0.21297 0.22345 0.23437 0.25339 0.26544 0.26652 0.27818 0.28408 0.28540 0.30438 0.33075 0.33708 0.34493 0.35886 0.36170 0.37355 0.37987 0.38991 0.41131 0.42131 0.43594 0.44322 0.46827 0.49113 0.51066 0.52763 0.54346 0.57014 0.58042 0.58666 0.61567 0.62925 0.63671 0.66395 0.69072 0.70787 0.73795 0.75445 0.77970 0.78746 0.81314 0.82870 0.85339 0.86052 0.89155 0.90304 0.92144 0.94998 0.95746 1.01520 1.04857 1.05196 1.07222 1.08042 1.14442 1.15944 1.17593 1.24267 1.31099 1.34814 1.41180 1.55561 1.64571 1.66418 5.12342 5.13885 5.21325 7.42238 22.34945 22.37222 22.38367 22.53525 22.57086 22.63905 22.66481 31.46084 41.44709 41.51692 41.52049 191.67214 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 S O O O N C C C C C C C H H H H H H H H H H H 0.120178 -0.412662 -0.229484 -0.238692 -0.330572 -0.655048 -0.426146 -0.434701 0.001607 0.195075 -0.043405 -0.559368 0.279559 0.300953 0.300285 0.260778 0.227127 0.260707 0.321484 0.241909 0.224360 0.218677 0.377379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N C C C C C C C 0.120178 -0.035283 -0.229484 -0.238692 -0.009088 -0.074536 0.134917 0.053133 0.001607 0.195075 0.198504 -0.116331 0.00000 -1.05544022e+00 6.16748241e-02 -8.21572890e-01 1.73100605e+02 3.57890134e+00 8.93802831e+01 1.21487408e+01 1.77737568e+00 7.92236533e+01 -18.1217 -6.7151 -5.4006 -0.0023 0.0007 0.0010 13.3005 28.7591 33.3415 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 10.4658 28.5143 33.3183 56.6671 71.1078 76.9852 98.0080 151.6375 171.5946 215.7857 273.2867 317.4077 348.8611 421.0623 431.9788 460.4237 502.7153 567.4206 575.0591 625.5646 637.4228 650.7980 706.8286 748.3616 764.2112 866.5212 900.3270 957.3759 981.5659 992.2243 1007.3373 1027.0420 1033.3096 1090.7246 1142.5275 1159.4748 1173.1172 1232.1961 1242.4909 1268.0476 1282.5384 1282.7959 1333.7694 1357.2321 1427.4201 1428.1379 1438.5842 1466.7562 1476.8183 1647.9408 1657.9938 1663.2918 2991.4001 3012.6004 3054.6222 3057.6845 3068.9520 3089.3372 3111.7048 3132.6119 3201.1486 3511.4328 3541.7446 4.1139 9.5867 6.1562 5.3065 3.7671 2.2039 2.6207 6.9423 2.8728 5.4338 5.1055 4.5414 2.7829 4.7489 6.9296 2.3245 1.7588 5.0138 1.3795 4.2965 1.3173 1.7099 6.4050 1.3914 4.4303 4.2758 1.5352 1.3228 2.1563 1.7902 1.2783 3.3941 3.3358 2.4659 2.0067 1.1568 2.7484 1.2800 1.1939 1.3327 1.2387 1.2422 1.2509 1.9147 1.1331 1.1486 1.0900 1.1317 1.5156 8.4282 4.6588 8.1583 1.0614 1.0614 1.0583 1.0999 1.0988 1.0604 1.0951 1.1069 1.1142 1.0639 1.0779 0.0003 0.0046 0.0040 0.0100 0.0112 0.0077 0.0148 0.0941 0.0498 0.1491 0.2247 0.2696 0.1996 0.4961 0.7619 0.2903 0.2619 0.9511 0.2688 0.9906 0.3154 0.4267 1.8854 0.4591 1.5245 1.8916 0.7332 0.7143 1.2240 1.0384 0.7642 2.1094 2.0985 1.7285 1.5433 0.9163 2.2285 1.1450 1.0859 1.2626 1.2005 1.2043 1.3111 2.0780 1.3603 1.3802 1.3290 1.4345 1.9475 13.4855 7.5455 13.2979 5.5961 5.6754 5.8182 6.0589 6.0976 5.9629 6.2476 6.3997 6.7270 7.7293 7.9667 1.0659 0.8009 0.1374 6.2067 0.3731 1.4072 0.8350 5.0063 1.8588 0.0381 25.1112 2.8311 4.0897 28.3463 10.3936 3.7743 33.7411 54.9381 115.0673 2.0977 126.4559 24.3630 31.6602 15.7605 34.3373 1.5437 24.8806 87.6635 26.7098 4.2469 28.1214 1.9707 213.2042 66.4283 8.8857 4.6714 283.3479 5.2848 55.4263 3.9297 1.4084 10.2433 6.1377 105.8895 28.5257 3.6448 46.5514 64.6357 221.3541 218.6207 28.6535 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