Gaussian 09 GINC-KIMIK2024 CBGUSER 000249006 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:8,6,5,3,7,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s4;s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s2;s2;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8420.inp" -scrdir="/scratch/" chk=000249006.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 000249006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 7 23 4 18 19 4 5 9 10 7 11 6 12 13 8 14 15 16 17 20 21 22 1.4322 0.9784 1.4871 1.0145 1.0144 1.5406 1.5327 1.1111 1.1064 1.5535 1.1232 1.5347 1.1065 1.1093 1.5272 1.1076 1.1075 1.1057 1.1035 1.0962 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 4 4 18 4 4 4 5 5 9 2 2 2 3 3 7 3 3 3 6 6 12 5 5 5 8 8 14 1 1 1 4 4 16 6 6 6 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 23 18 19 19 5 9 10 9 10 10 3 7 11 7 11 11 6 12 13 12 13 13 8 14 15 14 15 15 4 16 17 16 17 17 20 21 22 21 22 22 110.4498 111.6807 111.6126 107.7866 111.9181 108.4936 110.4437 110.2746 110.0705 105.4287 110.7729 112.1293 106.6044 109.7658 109.0607 108.3906 111.4457 110.1053 109.6556 109.9567 110.1445 105.358 111.6116 109.9429 109.8953 109.7215 109.6677 105.8385 110.9666 102.613 108.9999 112.5428 111.9901 109.2894 111.5472 111.2151 111.609 107.4672 107.3088 107.4673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 23 18 18 18 19 19 19 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 2 2 2 3 3 3 11 11 11 3 3 3 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 16 17 3 7 11 3 7 11 2 7 11 2 7 11 2 7 11 6 12 13 6 12 13 6 12 13 1 16 17 1 16 17 1 16 17 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 -58.8508 -179.2788 64.932 -49.0271 73.9773 -167.5549 -169.7636 -46.7592 71.7086 -68.3837 167.2542 48.6438 169.7163 45.3542 -73.2562 54.625 -69.7371 171.6526 179.3642 -58.3403 57.142 -59.763 62.5325 178.0148 56.1444 178.4398 -66.0779 175.4441 -70.2093 53.388 -60.985 53.3615 176.9589 58.0383 172.3848 -64.0178 179.7203 57.7241 -58.3848 57.3393 -64.6569 179.2342 -58.3398 179.664 63.5551 59.6249 179.5885 -60.4059 -178.2514 -58.2878 61.7178 -62.4012 57.5624 177.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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= 3081 NPrTT= 15091 LenC2= 2960 LenP2D= 10451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00252 0.00309 0.00370 0.00392 0.00407 0.01163 0.01977 0.03372 0.03460 0.03492 0.03938 0.04663 0.04720 0.04760 0.04816 0.04841 0.05476 0.05561 0.05722 0.05838 0.08379 0.08383 0.08467 0.11934 0.12207 0.12242 0.12340 0.14222 0.15257 0.15932 0.16000 0.16019 0.16064 0.16289 0.17252 0.18463 0.21394 0.21932 0.22339 0.22740 0.27525 0.28464 0.29051 0.29377 0.30132 0.31241 0.32293 0.32592 0.32672 0.32862 0.32886 0.32946 0.32987 0.33085 0.33395 0.34124 0.34183 0.34428 0.44112 0.45258 0.45462 0.51295 RFO step: Lambda=-2.00999277D-07. 1 2 3 0.00155318 0.00000191 0.00000000 0.00000171 0.00000086 0.00000086 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 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.78706 1.87271 2.79723 1.93908 1.93742 2.91818 2.91648 2.09331 2.10241 2.93929 2.10277 2.92066 2.09906 2.09245 2.91823 2.09679 2.09690 2.08822 2.10331 2.09088 2.08960 2.09118 1.89333 1.98023 2.00781 1.95639 1.98304 1.89182 1.89246 1.92446 1.91065 1.85690 1.91884 1.95642 1.86884 1.94360 1.89043 1.88264 1.97199 1.90604 1.90077 1.90329 1.92011 1.85814 1.96970 1.90979 1.90458 1.91188 1.91082 1.85345 1.97954 1.82163 1.93195 1.92228 1.91080 1.89450 1.93547 1.94802 1.93636 1.88262 1.87720 1.88141 -1.05114 3.13961 1.10453 -0.98394 1.18784 -3.03401 3.01394 -1.09746 0.96388 -1.19753 2.90648 0.83906 2.93993 0.76076 -1.30666 0.93095 -1.24822 2.96754 3.05215 -1.10957 0.91299 -1.10333 1.01813 3.04069 0.93380 3.05526 -1.20537 3.04346 -1.20558 0.87625 -1.08176 0.95238 3.03421 0.99033 3.02447 -1.17688 3.12585 0.99229 -1.02885 1.00284 -1.13072 3.13132 -1.02899 3.12063 1.09949 1.03483 3.13440 -1.05015 -3.11596 -1.01639 1.08224 -1.09013 1.00944 3.10808 -0.00018 -0.00004 -0.00012 -0.00006 -0.00004 0.00004 0.00001 -0.00003 0.00000 0.00007 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00007 0.00004 -0.00002 -0.00006 0.00003 0.00012 -0.00004 -0.00006 0.00012 0.00004 0.00009 -0.00005 0.00000 0.00009 -0.00002 -0.00004 -0.00002 -0.00007 -0.00006 -0.00002 -0.00006 0.00017 0.00023 -0.00007 -0.00002 -0.00003 -0.00007 0.00005 0.00015 -0.00001 -0.00010 -0.00007 0.00010 -0.00012 0.00012 0.00008 -0.00012 0.00010 0.00006 -0.00001 -0.00005 -0.00005 -0.00007 0.00013 0.00000 -0.00003 -0.00003 -0.00002 -0.00006 0.00014 -0.00007 -0.00017 -0.00007 0.00020 -0.00005 -0.00002 0.00015 0.00000 -0.00005 -0.00004 -0.00005 -0.00016 -0.00010 0.00008 -0.00056 -0.00038 -0.00054 -0.00072 -0.00054 -0.00070 -0.00037 -0.00054 -0.00051 -0.00049 -0.00066 -0.00063 -0.00036 -0.00053 -0.00050 -0.00019 -0.00014 -0.00019 -0.00019 -0.00014 -0.00019 -0.00023 -0.00018 -0.00023 -0.00140 -0.00145 -0.00143 -0.00132 -0.00137 -0.00136 -0.00123 -0.00128 -0.00127 -0.00009 -0.00015 -0.00006 -0.00021 -0.00026 -0.00017 -0.00007 -0.00013 -0.00003 -0.00002 0.00001 0.00004 0.00005 0.00008 0.00011 -0.00005 -0.00003 0.00001 -0.00052 -0.00010 -0.00046 -0.00019 -0.00009 0.00012 -0.00013 -0.00002 0.00000 0.00010 -0.00003 -0.00017 0.00003 0.00008 -0.00029 0.00005 0.00007 0.00006 0.00007 0.00010 0.00005 0.00008 0.00040 0.00029 0.00055 0.00049 -0.00023 0.00009 -0.00002 0.00005 0.00002 0.00011 0.00034 -0.00025 -0.00003 -0.00014 0.00004 0.00005 0.00014 -0.00001 -0.00016 0.00009 -0.00004 -0.00003 -0.00018 0.00006 0.00000 0.00009 0.00009 -0.00004 -0.00006 0.00063 0.00016 -0.00008 -0.00043 -0.00019 0.00014 -0.00011 0.00010 -0.00008 -0.00001 -0.00005 -0.00135 -0.00163 -0.00183 0.00181 0.00170 0.00160 0.00026 0.00014 0.00004 0.00011 0.00029 0.00029 0.00014 0.00031 0.00031 -0.00003 0.00015 0.00015 -0.00033 -0.00013 -0.00026 -0.00034 -0.00014 -0.00027 -0.00017 0.00003 -0.00010 -0.00176 -0.00105 -0.00159 -0.00160 -0.00090 -0.00144 -0.00160 -0.00090 -0.00144 -0.00011 -0.00014 -0.00013 -0.00025 -0.00029 -0.00027 -0.00024 -0.00028 -0.00026 0.00000 -0.00008 -0.00014 0.00002 -0.00006 -0.00012 0.00007 -0.00002 -0.00008 -0.00042 -0.00017 -0.00042 -0.00021 -0.00015 0.00015 -0.00001 -0.00006 -0.00006 0.00022 0.00001 -0.00008 -0.00002 0.00008 -0.00020 0.00003 0.00003 0.00004 0.00000 0.00003 0.00003 0.00002 0.00057 0.00052 0.00049 0.00048 -0.00026 0.00002 0.00003 0.00021 0.00001 0.00001 0.00027 -0.00015 -0.00015 -0.00002 0.00012 -0.00007 0.00024 0.00005 -0.00016 0.00004 -0.00009 -0.00010 -0.00005 0.00006 -0.00004 0.00006 0.00006 -0.00011 0.00009 0.00056 -0.00001 -0.00015 -0.00023 -0.00024 0.00012 0.00004 0.00010 -0.00013 -0.00005 -0.00010 -0.00151 -0.00174 -0.00176 0.00125 0.00132 0.00106 -0.00046 -0.00039 -0.00066 -0.00025 -0.00025 -0.00022 -0.00036 -0.00035 -0.00032 -0.00039 -0.00038 -0.00035 -0.00052 -0.00027 -0.00045 -0.00053 -0.00028 -0.00046 -0.00039 -0.00014 -0.00032 -0.00316 -0.00250 -0.00303 -0.00292 -0.00227 -0.00279 -0.00284 -0.00218 -0.00271 -0.00020 -0.00029 -0.00018 -0.00046 -0.00055 -0.00044 -0.00031 -0.00041 -0.00029 -0.00002 -0.00007 -0.00010 0.00007 0.00002 -0.00001 0.00002 -0.00004 -0.00007 2.78664 1.87254 2.79681 1.93887 1.93727 2.91833 2.91647 2.09325 2.10235 2.93951 2.10278 2.92058 2.09904 2.09253 2.91803 2.09682 2.09693 2.08826 2.10331 2.09091 2.08963 2.09120 1.89389 1.98075 2.00830 1.95688 1.98278 1.89184 1.89249 1.92466 1.91066 1.85690 1.91911 1.95627 1.86869 1.94358 1.89055 1.88257 1.97223 1.90610 1.90061 1.90334 1.92002 1.85804 1.96965 1.90985 1.90454 1.91194 1.91088 1.85334 1.97962 1.82219 1.93194 1.92213 1.91057 1.89426 1.93558 1.94806 1.93646 1.88249 1.87715 1.88131 -1.05265 3.13787 1.10278 -0.98269 1.18916 -3.03295 3.01348 -1.09785 0.96322 -1.19779 2.90624 0.83884 2.93958 0.76041 -1.30698 0.93056 -1.24860 2.96719 3.05163 -1.10984 0.91254 -1.10386 1.01785 3.04023 0.93340 3.05511 -1.20569 3.04031 -1.20808 0.87322 -1.08468 0.95011 3.03142 0.98749 3.02229 -1.17959 3.12565 0.99199 -1.02904 1.00238 -1.13127 3.13088 -1.02931 3.12022 1.09919 1.03481 3.13433 -1.05025 -3.11589 -1.01638 1.08223 -1.09011 1.00940 3.10801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000027 0.007849 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.469885e-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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 7 23 4 18 19 4 5 9 10 7 11 6 12 13 8 14 15 16 17 20 21 22 1.4748 0.991 1.4802 1.0261 1.0252 1.5442 1.5433 1.1077 1.1125 1.5554 1.1127 1.5455 1.1108 1.1073 1.5443 1.1096 1.1096 1.105 1.113 1.1064 1.1058 1.1066 -DE/DX = -0.0002|-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 = 0.0|-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 A36 A37 A38 A39 A40 7 4 4 18 4 4 4 5 5 9 2 2 2 3 3 7 3 3 3 6 6 12 5 5 5 8 8 14 1 1 1 4 4 16 6 6 6 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 23 18 19 19 5 9 10 9 10 10 3 7 11 7 11 11 6 12 13 12 13 13 8 14 15 14 15 15 4 16 17 16 17 17 20 21 22 21 22 22 108.4796 113.4588 115.0389 112.093 113.62 108.3935 108.43 110.2633 109.4723 106.3923 109.9414 112.0945 107.0768 111.3604 108.3136 107.8671 112.9867 109.2083 108.9063 109.0507 110.0139 106.4637 112.8554 109.4227 109.1244 109.5424 109.4817 106.1948 113.4191 104.3717 110.6928 110.1384 109.4807 108.5468 110.8941 111.6135 110.9452 107.8664 107.5555 107.7967 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 23 18 18 18 19 19 19 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 2 2 2 3 3 3 11 11 11 3 3 3 12 12 12 13 13 13 5 5 5 14 14 14 15 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 16 17 3 7 11 3 7 11 2 7 11 2 7 11 2 7 11 6 12 13 6 12 13 6 12 13 1 16 17 1 16 17 1 16 17 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 -60.2259 179.8866 63.2851 -56.3757 68.0582 -173.8358 172.6861 -62.8799 55.2261 -68.6136 166.5291 48.0745 168.4457 43.5884 -74.8661 53.3396 -71.5177 170.0278 174.8755 -63.5738 52.3105 -63.2163 58.3343 174.2187 53.5026 175.0532 -69.0624 174.3775 -69.0748 50.2055 -61.9803 54.5673 173.8477 56.7419 173.2895 -67.4301 179.0982 56.8539 -58.949 57.4587 -64.7856 179.4115 -58.957 178.7988 62.9959 59.2914 179.588 -60.169 -178.5316 -58.235 62.008 -62.46 57.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,6,5,3,7,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s4;s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s2;s2;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.775698 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13230 0.85955 0.94469 0.88840 1.35238 1.07603 1.03343 0.54000 0.35120 0.24150 1.15938 0.83102 0.84271 0.78434 1.10281 0.96177 0.99954 0.39193 0.25888 0.21927 1.17428 0.81419 0.72437 0.61763 0.86329 0.91198 0.89161 0.03714 0.20739 0.16540 1.17442 0.81411 0.73215 0.56083 0.88111 0.78540 0.90224 0.03058 0.06048 0.20281 1.17428 0.81424 0.72486 0.60242 0.85949 0.91036 0.89380 0.03655 0.16331 0.15590 1.17429 0.81428 0.72492 0.59810 0.86251 0.89947 0.89873 0.04421 0.16921 0.17001 1.17444 0.81414 0.74723 0.61038 0.91965 0.74290 0.92206 0.14429 0.08843 0.20674 1.17423 0.81434 0.72656 0.67277 0.88792 0.91749 0.91317 0.16141 0.22419 0.21701 0.50862 0.26725 0.51472 0.29194 0.51273 0.29088 0.51510 0.30264 0.51121 0.26790 0.51510 0.29061 0.51520 0.29037 0.51575 0.27610 0.52005 0.29059 0.50920 0.23623 0.51217 0.22924 0.51487 0.27033 0.51589 0.26747 0.51520 0.27238 0.49538 0.17199 0.8138 0.9585 0.2971 1.2920 -52.1988 -56.8509 -46.9311 7.1828 2.6141 -4.2019 -0.2052 -4.8573 5.0625 7.1828 2.6141 -4.2019 16.3164 0.0258 1.7177 1.5615 20.4036 6.0559 14.3620 -3.2942 -1.7215 -5.5764 -1743.3155 -376.5800 -116.1816 48.6333 24.0480 19.7152 -9.1944 1.7853 -1.9109 -347.5475 -281.6650 -70.6762 -7.0439 4.4005 -14.4679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,6,5,3,7,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s4;s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s2;s2;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.832525 0.000000 3.063179 2.476879 0.000000 2.533372 1.480229 1.544232 0.000000 4.386608 3.100964 1.543336 2.583861 0.000000 5.403816 4.457079 2.575578 3.960434 1.545548 0.000000 1.474849 2.518404 2.560009 1.555406 3.940802 5.131068 0.000000 6.753427 5.479300 3.954556 5.157187 2.574395 1.544263 6.473883 0.000000 2.588382 3.414740 1.107732 2.165930 2.189325 2.859268 2.655289 4.280980 0.000000 3.569535 2.657123 1.112545 2.169955 2.182748 2.772805 2.882160 4.228566 1.777758 0.000000 2.747064 2.096813 2.168570 1.112739 2.725920 4.211541 2.172442 5.200653 2.583394 3.077174 0.000000 4.409283 3.567849 2.178008 2.858220 1.110772 2.177899 4.188159 2.794569 2.508174 3.096703 2.552206 0.000000 5.003542 2.718774 2.171496 2.764332 1.107279 2.187739 4.266345 2.820043 3.093223 2.564902 2.926224 1.776803 0.000000 5.180407 5.057101 2.797176 4.267396 2.181834 1.109574 5.203754 2.182253 2.630482 3.061070 4.486502 2.538973 3.100724 0.000000 5.716163 4.511410 2.808950 4.220509 2.178009 1.109630 5.288665 2.181511 3.211570 2.546635 4.718812 3.092446 2.534998 1.774603 0.000000 2.050694 2.855563 2.766988 2.196342 4.271418 5.248517 1.105040 6.691539 2.865413 2.652677 3.092958 4.751207 4.586086 5.305708 5.184594 0.000000 2.138717 2.703140 3.516455 2.193808 4.763432 6.071910 1.113026 7.335050 3.721739 3.833412 2.552137 4.928627 4.917153 6.227186 6.238625 1.800659 0.000000 4.221386 1.026115 2.704460 2.110283 3.441827 4.560084 2.840549 5.660496 3.663536 2.440789 2.986086 4.150258 3.034162 5.185880 4.361238 2.771063 3.102779 0.000000 4.163570 1.025238 3.406255 2.127623 3.991212 5.412602 2.822281 6.348159 4.252027 3.650136 2.426698 4.290118 3.544709 6.010761 5.515432 3.284688 2.583157 1.701580 0.000000 7.211997 5.318931 4.278488 5.295112 2.835601 2.197205 6.723116 1.106444 4.841266 4.475722 5.351866 3.148346 2.630326 3.107919 2.548344 6.941932 7.484022 5.467647 6.124682 0.000000 7.535938 6.439980 4.775057 6.095809 3.539118 2.205774 7.327460 1.105768 4.985621 4.904366 6.211552 3.814344 3.834174 2.532483 2.529066 7.445843 8.246043 6.520970 7.347334 1.788200 0.000000 6.796904 5.797216 4.274637 5.338111 2.843312 2.197973 6.660855 1.106604 4.477818 4.791665 5.153227 2.609612 3.187460 2.547116 3.107918 7.037238 7.479754 6.154011 6.582913 1.785334 1.787538 0.000000 0.990998 4.048336 3.381976 2.717101 4.464278 5.582599 2.020840 6.795070 2.923313 4.118200 2.511680 4.243077 5.077062 5.364288 6.062769 2.880714 2.418657 4.639419 4.265615 7.254142 7.636010 6.682705 0.000000 3.5467267 0.7894917 0.6848371 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= 109 109 109 109 109 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 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= 3081 NPrTT= 15091 LenC2= 2948 LenP2D= 10409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.847537336888 -366.911086619857 -0.063549282969 -367.094841622177 -0.183755002320 -367.098148354121 -0.003306731944 -367.100559139310 -0.002410785189 -367.100610369101 -0.000051229791 -367.100614201807 -0.000003832706 -367.100564615570 0.000049586237 -367.100564666187 -0.000000050616 -367.100564693347 -0.000000027160 -367.100564701389 -0.000000008042 -367.100564701668 -0.000000000279 -367.100564701695 -0.000000000027 -367.100564701696 -0.000000000001 -367.100564702 14 3.654531756743e+02 -1.647547874898e+03 5.189991122633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19665485. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.20159863e-01 3.77109124e-01 1.16898311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003796530 -0.028114039 0.000702391 -0.004324460 -0.006674997 0.004453019 0.002211101 -0.000552075 0.008665844 0.005487935 0.002983337 -0.003801792 -0.001298935 0.001974963 -0.004805050 -0.000315692 -0.000458017 0.000558244 -0.002753544 0.005597581 -0.003511284 -0.005314109 -0.001705749 -0.001538408 -0.000120678 0.002568310 0.000939509 0.001175144 0.003163708 -0.002862504 0.000866272 -0.002306523 -0.006196787 0.000274831 -0.002248171 0.001850043 0.000351012 -0.001157439 -0.000713967 0.000757726 -0.001056106 0.000693527 0.000734241 0.000949856 -0.001122588 -0.002179082 0.007121077 -0.000892392 0.002842748 0.009214159 -0.000230878 -0.005453916 -0.000276000 -0.013351744 0.009558375 0.008545679 0.007988448 -0.000187643 0.006517937 -0.001324062 -0.006115570 -0.003158651 -0.002361488 0.000676973 -0.001372702 0.006720790 -0.000669257 0.000443864 0.010141129 0.028114039 0.005459957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -367.105488053485 -367.105504386612 -0.000016333126 -367.105504110394 0.000000276218 -367.105504607636 -0.000000497242 -367.105504613885 -0.000000006250 -367.105504615875 -0.000000001989 -367.105504615925 -0.000000000051 -367.105504615936 -0.000000000011 -367.105504615931 0.000000000005 -367.105504616 9 3.651729721129e+02 -1.638839764933e+03 5.148661998714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19664270. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 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 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 -18.756731 -13.975290 -9.936605 -9.928269 -9.882113 -9.881190 -9.875507 -9.873389 -0.921383 -0.805272 -0.707867 -0.666387 -0.626714 -0.569477 -0.524685 -0.506310 -0.449723 -0.438979 -0.413654 -0.394648 -0.389865 -0.365236 -0.347745 -0.343632 -0.328152 -0.301718 -0.290505 -0.280232 -0.275343 -0.269581 -0.266745 -0.221882 -0.175959 0.037152 0.062442 0.096197 0.105778 0.108709 0.124210 0.132217 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1.438292 1.627265 1.039266 1.219276 1.181332 1.183066 1.361063 1.223001 0.942463 1.279179 1.339986 1.421376 1.231982 1.355550 1.442846 1.689600 1.311102 1.411392 1.634144 1.156315 1.248011 1.892085 1.628432 1.393823 1.857614 1.725014 1.571555 2.076381 1.866830 2.376371 2.140526 2.618617 2.337042 2.015879 2.015650 1.855508 2.380439 2.227858 2.479914 2.728867 3.172934 3.037718 3.058370 3.076529 3.166362 2.712016 2.893266 2.820168 2.711581 3.007905 2.615301 2.576674 2.592413 2.640185 2.610436 2.715022 2.797404 2.575884 2.782079 2.726258 3.295119 2.846885 4.677013 57.414950 57.410794 57.402889 57.392253 57.380784 57.374325 80.073160 105.852385 3.651729721129D+02 PT415.400S 2018-01-26T12:30:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C H H H H H H H H H H H H H H H -0.419478 -0.551647 -0.407299 -0.144143 -0.335223 -0.355721 -0.370264 -0.709090 0.224130 0.193338 0.196393 0.182256 0.220883 0.194282 0.194435 0.208146 0.189357 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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 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 -18.75673 -13.97529 -9.93660 -9.92827 -9.88211 -9.88119 -9.87551 -9.87339 -0.92138 -0.80527 -0.70787 -0.66639 -0.62671 -0.56948 -0.52468 -0.50631 -0.44972 -0.43898 -0.41365 -0.39465 -0.38986 -0.36524 -0.34774 -0.34363 -0.32815 -0.30172 -0.29051 -0.28023 -0.27534 -0.26958 -0.26675 -0.22188 -0.17596 0.03715 0.06244 0.09620 0.10578 0.10871 0.12421 0.13222 0.14017 0.15489 0.16215 0.16397 0.16793 0.17161 0.17730 0.18878 0.20134 0.20512 0.21341 0.22624 0.23607 0.25572 0.26859 0.28268 0.28628 0.29634 0.31649 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13238 0.85948 0.94889 0.90530 1.34986 1.06555 1.01427 0.54831 0.37074 0.23672 1.15931 0.83118 0.83264 0.76955 1.16362 0.94306 0.96815 0.48820 0.22894 0.18967 1.17430 0.81418 0.72510 0.61916 0.85898 0.90986 0.88941 0.03833 0.19453 0.16452 1.17442 0.81413 0.73291 0.54923 0.88018 0.78548 0.90522 0.02671 0.05178 0.20987 1.17430 0.81425 0.72484 0.60772 0.85240 0.91410 0.88837 0.03600 0.17424 0.15118 1.17431 0.81429 0.72471 0.60580 0.85391 0.89976 0.89476 0.04527 0.17223 0.16899 1.17449 0.81413 0.74578 0.62257 0.91118 0.73992 0.91093 0.14309 0.09136 0.20024 1.17427 0.81436 0.72510 0.68385 0.88012 0.91161 0.90637 0.16153 0.22407 0.21525 0.51045 0.26898 0.51248 0.30747 0.51685 0.28600 0.51363 0.31018 0.51101 0.26526 0.51425 0.29281 0.51422 0.29298 0.51571 0.27826 0.51477 0.29921 0.50100 0.24047 0.50327 0.22838 0.51090 0.27794 0.51152 0.27516 0.51102 0.28051 0.49113 0.17842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C H H H H H H H H H H H H H H H -0.431495 -0.574329 -0.388371 -0.129922 -0.337389 -0.354023 -0.353704 -0.696536 0.220574 0.180055 0.197150 0.176194 0.223722 0.192940 0.192803 0.206034 0.186014 0.258531 0.268350 0.211165 0.213318 0.208470 0.330450 0.00000 2.95503388e-01 5.94273470e-01 2.04528226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7511 1.5105 0.5199 1.7652 -53.3396 -55.7260 -46.6160 8.1273 2.8986 -3.1804 -1.4457 -3.8321 5.2778 8.1273 2.8986 -3.1804 10.1382 8.7049 2.1554 1.7680 22.0984 7.0110 15.6616 -2.1038 0.4192 -4.5081 -1826.0226 -357.4598 -118.5500 61.4851 27.4655 36.8100 3.4953 1.6195 0.2574 -362.4084 -289.4467 -69.5492 -5.3042 5.0889 -11.5445 0 -367.1055046 1.75E-9 5.44E-5 -1.0748621,-2.8490772,3.9239393,6.0424317,2.1550368,-2.3645814 C01 [X(C6H15N1O1)] 0.2955034 0.5942735 0.2045282 @ -0.000026928 0.000212548 0.000017902 0.000114599 -0.000084772 0.000012041 -0.000023706 -0.000041029 -0.000016370 -0.000084553 0.000144941 -0.000013030 -0.000017651 -0.000029477 -0.000026766 -0.000036822 0.000030334 0.000041019 0.000041091 -0.000277512 0.000029877 0.000079009 -0.000017227 -0.000024047 0.000008127 0.000025981 -0.000017469 0.000002783 -0.000001700 -0.000002420 -0.000012948 -0.000001453 0.000003082 -0.000000736 0.000009875 0.000003302 -0.000004627 0.000014302 0.000008262 0.000001578 -0.000010172 -0.000013171 0.000007503 -0.000003434 -0.000013253 0.000005496 0.000040302 -0.000006091 0.000009190 0.000028682 0.000002746 -0.000024380 -0.000007559 0.000059370 -0.000034548 -0.000014602 -0.000007678 -0.000012732 0.000010169 -0.000001038 -0.000014623 -0.000002688 -0.000008300 -0.000011268 -0.000002527 0.000005630 0.000036144 -0.000022981 -0.000033596 102.0703 AuxInfo=1/0/N:8,6,5,3,7,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s4;s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s2;s2;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249006 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,6,5,3,7,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s4;s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s2;s2;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1944.inp" -scrdir="/scratch/" chk=000249006-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 000249006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 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| 0.000368 0.000076 0.059320 0.021691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.296882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.6950828341 110 252 110 33 33 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 0 102.0703 AuxInfo=1/0/N:8,6,5,3,7,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s4;s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s2;s2;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.832525 0.000000 3.063178 2.476878 0.000000 2.533372 1.480228 1.544232 0.000000 4.386608 3.100964 1.543336 2.583861 0.000000 5.403816 4.457079 2.575578 3.960435 1.545549 0.000000 1.474849 2.518404 2.560009 1.555406 3.940802 5.131069 0.000000 6.753426 5.479300 3.954556 5.157187 2.574395 1.544263 6.473883 0.000000 2.588381 3.414739 1.107733 2.165930 2.189325 2.859268 2.655289 4.280980 0.000000 3.569534 2.657122 1.112544 2.169955 2.182748 2.772805 2.882160 4.228566 1.777758 0.000000 2.747064 2.096813 2.168571 1.112739 2.725920 4.211542 2.172442 5.200654 2.583395 3.077174 0.000000 4.409283 3.567849 2.178008 2.858220 1.110772 2.177899 4.188159 2.794568 2.508174 3.096702 2.552207 0.000000 5.003541 2.718774 2.171496 2.764332 1.107279 2.187739 4.266345 2.820043 3.093223 2.564901 2.926224 1.776802 0.000000 5.180407 5.057101 2.797177 4.267396 2.181835 1.109574 5.203755 2.182253 2.630482 3.061070 4.486503 2.538973 3.100724 0.000000 5.716163 4.511410 2.808951 4.220510 2.178010 1.109630 5.288665 2.181511 3.211571 2.546635 4.718813 3.092446 2.534999 1.774603 0.000000 2.050694 2.855562 2.766987 2.196342 4.271418 5.248517 1.105040 6.691539 2.865413 2.652677 3.092958 4.751207 4.586086 5.305709 5.184594 0.000000 2.138717 2.703139 3.516455 2.193807 4.763431 6.071909 1.113025 7.335049 3.721739 3.833411 2.552136 4.928627 4.917153 6.227186 6.238624 1.800659 0.000000 4.221386 1.026115 2.704460 2.110283 3.441828 4.560084 2.840550 5.660496 3.663536 2.440789 2.986086 4.150258 3.034162 5.185881 4.361238 2.771064 3.102779 0.000000 4.163569 1.025238 3.406255 2.127622 3.991211 5.412602 2.822281 6.348159 4.252027 3.650135 2.426697 4.290118 3.544709 6.010761 5.515432 3.284688 2.583157 1.701580 0.000000 7.211997 5.318931 4.278488 5.295113 2.835601 2.197205 6.723117 1.106444 4.841267 4.475722 5.351867 3.148345 2.630327 3.107920 2.548345 6.941933 7.484022 5.467647 6.124682 0.000000 7.535937 6.439980 4.775058 6.095809 3.539118 2.205773 7.327460 1.105769 4.985621 4.904366 6.211553 3.814343 3.834174 2.532483 2.529066 7.445843 8.246043 6.520970 7.347334 1.788200 0.000000 6.796904 5.797216 4.274638 5.338111 2.843313 2.197974 6.660855 1.106605 4.477819 4.791665 5.153228 2.609612 3.187460 2.547116 3.107919 7.037239 7.479754 6.154011 6.582913 1.785335 1.787538 0.000000 0.990998 4.048336 3.381975 2.717101 4.464277 5.582599 2.020840 6.795070 2.923313 4.118199 2.511680 4.243078 5.077061 5.364288 6.062769 2.880714 2.418657 4.639420 4.265614 7.254143 7.636010 6.682705 0.000000 C6H15NO 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 0 102.0703 AuxInfo=1/0/N:8,6,5,3,7,4,2,1/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s4;s6;s3;s3;s4;s5;s5;s6;s6;s7;s7;s2;s2;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.5467266 0.7894917 0.6848371 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= 3081 NPrTT= 15091 LenC2= 2948 LenP2D= 10409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.861308741805 -366.921451378531 -0.060142636726 -367.098480493592 -0.177029115061 -367.102549297664 -0.004068804072 -367.105256531047 -0.002707233383 -367.105337051412 -0.000080520366 -367.105340589647 -0.000003538235 -367.105473567430 -0.000132977783 -367.105473587394 -0.000000019963 -367.105473628858 -0.000000041464 -367.105473632594 -0.000000003737 -367.105473633386 -0.000000000792 -367.105473633396 -0.000000000010 -367.105473633404 -0.000000000008 -367.105473633 14 3.651730969302e+02 -1.638839921862e+03 5.148662684642e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19664458. IVT= 56404 IEndB= 56404 NGot= 939524096 MDV= 920829128 LenX= 920829128 LenY= 920816587 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= 6105 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19664226. 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= 6105 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= 3.53D-15 1.39D-09 XBig12= 6.45D+01 1.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.53D-15 1.39D-09 XBig12= 4.38D+00 3.27D-01. 69 vectors produced by pass 2 Test12= 3.53D-15 1.39D-09 XBig12= 4.79D-03 8.62D-03. 69 vectors produced by pass 3 Test12= 3.53D-15 1.39D-09 XBig12= 7.78D-07 1.04D-04. 24 vectors produced by pass 4 Test12= 3.53D-15 1.39D-09 XBig12= 3.14D-11 5.80D-07. 3 vectors produced by pass 5 Test12= 3.53D-15 1.39D-09 XBig12= 1.10D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 303 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.181 -1.009 73.847 0.706 0.814 68.492 108.233 0.707 120.168 2.423 2.523 114.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.799S 2018-01-26T12:32:57.000+01:00 -18.75673 -13.97528 -9.93660 -9.92826 -9.88211 -9.88119 -9.87551 -9.87339 -0.92138 -0.80527 -0.70787 -0.66639 -0.62671 -0.56948 -0.52468 -0.50631 -0.44972 -0.43898 -0.41365 -0.39465 -0.38986 -0.36524 -0.34774 -0.34363 -0.32815 -0.30172 -0.29051 -0.28023 -0.27534 -0.26958 -0.26674 -0.22188 -0.17596 0.03715 0.06244 0.09619 0.10578 0.10871 0.12421 0.13222 0.14017 0.15489 0.16214 0.16397 0.16793 0.17161 0.17730 0.18878 0.20134 0.20512 0.21341 0.22624 0.23607 0.25572 0.26859 0.28268 0.28628 0.29634 0.31650 0.32428 0.34395 0.35577 0.37092 0.37870 0.38460 0.41312 0.43226 0.44791 0.45953 0.48785 0.50148 0.52071 0.54634 0.58577 0.64657 0.67305 0.74591 0.78722 0.78788 0.84737 0.86231 0.90899 0.94190 0.95863 0.98098 1.00466 1.00972 1.02375 1.02923 1.05592 1.08963 1.10822 1.11993 1.15606 1.16580 1.20039 1.20302 1.25009 1.30712 1.41382 1.47230 1.64262 22.47419 22.55878 22.60425 22.63941 22.67153 22.69499 31.47285 41.47869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C H H H H H H H H H H H H H H H -0.431492 -0.574344 -0.388470 -0.129714 -0.337348 -0.353998 -0.353794 -0.696522 0.220584 0.180059 0.197120 0.176177 0.223711 0.192930 0.192790 0.206039 0.186027 0.258519 0.268348 0.211155 0.213317 0.208464 0.330442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.101050 -0.047477 0.012173 0.067405 0.062541 0.031722 0.038272 -0.063586 0.00000 -2.97635078e-01 5.58091663e-01 -2.86823915e-01 8.71805897e+01 -1.00870833e+00 7.38471552e+01 7.05592501e-01 8.14149909e-01 6.84918816e+01 -13.3489 -6.6730 -2.4474 -0.0005 0.0007 0.0007 53.6162 62.7038 116.0933 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 53.6079 62.5332 116.0783 127.6913 142.0791 211.9469 225.5285 257.6665 284.3041 316.9841 363.9711 412.6241 478.1572 504.9021 581.4624 733.1487 784.4309 857.4590 888.4304 906.3961 943.0735 985.4756 1025.6405 1030.3328 1048.2849 1079.7099 1097.1666 1128.8463 1152.3701 1193.4751 1240.4519 1261.7357 1282.6875 1288.5035 1294.3606 1318.1212 1345.2791 1354.1385 1359.7152 1372.3598 1386.5099 1459.7217 1463.6739 1468.1478 1475.6274 1478.7644 1488.4323 1632.0881 2937.8680 2943.2653 2952.0921 2957.9890 2967.6378 2970.4578 3002.3860 3020.2300 3045.2294 3058.1621 3067.2467 3069.3740 3442.3311 3556.3644 3572.2979 2.6640 1.9073 2.8399 2.5333 2.2364 3.0685 1.1239 1.0872 1.8900 1.5081 2.5194 2.6636 2.0587 3.1999 1.5163 1.0786 1.2285 2.2791 1.7494 1.2731 3.0907 1.8333 3.9204 1.4298 1.7729 2.2290 1.6553 1.8717 2.0416 1.6931 1.4024 1.3306 1.1014 1.1787 1.1394 1.3600 1.4097 1.5132 1.2867 1.4274 1.2218 1.0821 1.0814 1.0640 1.0427 1.0694 1.0860 1.0955 1.0717 1.0686 1.0732 1.0616 1.0628 1.0362 1.0965 1.0960 1.1010 1.0970 1.1005 1.0994 1.0443 1.0661 1.0977 0.0045 0.0044 0.0225 0.0243 0.0266 0.0812 0.0337 0.0425 0.0900 0.0893 0.1966 0.2672 0.2773 0.4806 0.3021 0.3416 0.4454 0.9873 0.8136 0.6162 1.6196 1.0490 2.4298 0.8943 1.1479 1.5310 1.1740 1.4052 1.5973 1.4209 1.2714 1.2480 1.0676 1.1530 1.1247 1.3922 1.5032 1.6348 1.4016 1.5839 1.3839 1.3585 1.3650 1.3512 1.3377 1.3778 1.4175 1.7193 5.4498 5.4541 5.5106 5.4727 5.5149 5.3870 5.8238 5.8906 6.0154 6.0447 6.1003 6.1026 7.2909 7.9440 8.2535 0.0095 0.4430 1.4728 0.4778 5.3398 5.9795 0.3683 74.1256 37.2141 85.9615 31.4588 26.4480 2.0899 6.9493 238.4977 9.4962 0.0206 2.8906 4.6009 3.8242 91.7877 11.2838 0.2668 2.8688 2.6178 0.6519 15.6001 28.0329 1.1915 0.6172 7.1060 3.0867 1.2063 7.7849 0.2775 0.5024 8.1989 3.5160 17.5116 3.3309 12.5114 3.0134 3.4096 0.4655 12.3125 1.9206 18.9476 43.7896 47.3598 49.7020 22.3735 7.2390 108.0695 43.8481 10.7214 1.0570 37.5602 41.7058 94.8404 58.8366 1.9522 5.7353 0.3340 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.13 -0.05 -0.08 -0.10 0.05 0.04 0.00 0.11 0.09 -0.01 0.04 0.04 -0.01 0.05 0.05 0.00 0.07 0.06 0.01 -0.05 -0.05 -0.03 -0.20 -0.12 0.01 0.11 0.18 0.00 0.20 0.07 0.06 0.05 0.04 -0.03 -0.03 0.08 0.01 0.04 -0.03 -0.11 0.10 0.28 0.13 0.27 -0.01 -0.05 -0.07 -0.05 -0.01 -0.09 -0.08 -0.17 0.05 0.04 -0.10 0.01 0.00 0.07 -0.23 -0.38 -0.02 -0.16 -0.10 -0.16 -0.43 -0.04 0.20 -0.02 -0.08 -0.08 0.04 -0.06 0.07 -0.03 0.06 0.00 -0.07 -0.01 0.01 -0.02 0.02 -0.01 -0.12 -0.07 0.03 0.14 0.08 -0.01 0.01 0.01 0.00 0.04 -0.02 -0.04 -0.07 0.01 0.05 -0.05 -0.02 -0.01 0.01 0.01 0.03 -0.34 0.01 -0.10 -0.12 -0.28 0.10 0.15 0.36 0.01 0.41 -0.02 0.01 -0.04 0.01 0.01 0.07 0.06 0.09 -0.06 0.07 0.09 0.01 0.08 -0.09 0.04 -0.35 0.04 0.27 0.10 0.03 -0.26 0.09 -0.09 0.09 -0.07 -0.07 0.03 -0.09 0.05 -0.03 -0.09 0.00 0.00 0.22 0.04 -0.05 0.06 -0.02 -0.07 0.15 0.07 -0.06 0.00 -0.03 0.02 -0.05 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