Gaussian 09 GINC-KIMIK2032 CBGUSER 000258074 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.07189999999997 0 1 AuxInfo=1/0/N:8,12,6,10,7,11,9,5,3,1,4,2/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s8;s4s9s10;s5s6;s6;s7;s8;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6734.inp" -scrdir="/scratch/" chk=000258074.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 000258074 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 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 7 22 9 23 10 24 11 25 12 26 7 8 12 13 9 14 10 15 16 11 17 11 18 19 20 21 1.4296 0.9956 1.4398 0.9817 1.4272 0.9927 1.4245 0.9886 1.4484 0.978 1.5421 1.532 1.5348 1.1274 1.5507 1.1158 1.542 1.1115 1.1071 1.5455 1.1152 1.549 1.1164 1.1208 1.1026 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 7 9 10 11 12 7 7 7 8 8 12 1 1 1 6 6 9 6 6 6 10 10 15 2 2 2 7 7 11 3 3 3 8 8 11 4 4 4 9 9 10 5 5 5 6 6 20 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 23 24 25 26 8 12 13 12 13 13 6 9 14 9 14 14 10 15 16 15 16 16 7 11 17 11 17 17 8 11 18 11 18 18 9 10 19 10 19 19 6 20 21 20 21 21 111.7687 110.0932 110.9349 110.8855 110.3522 109.7396 111.2738 108.2563 111.2356 109.1967 107.0377 112.7063 105.9335 104.7753 111.4672 111.7322 109.8696 113.3095 110.7633 109.9841 107.8897 109.4986 105.0482 108.1924 103.4007 109.737 114.4655 110.1502 110.6079 109.2748 109.1134 102.7789 114.3183 110.776 109.9384 110.0274 110.657 103.0472 113.0856 109.6517 109.9036 103.9204 109.8573 107.459 112.9913 112.2751 110.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 1 1 1 6 6 6 14 14 14 6 6 6 15 15 15 16 16 16 2 2 2 7 7 7 17 17 17 3 3 3 8 8 8 18 18 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 9 14 7 11 17 8 11 18 9 10 19 6 20 21 1 9 14 1 9 14 1 9 14 10 15 16 10 15 16 10 15 16 5 20 21 5 20 21 5 20 21 2 11 17 2 11 17 2 11 17 3 11 18 3 11 18 3 11 18 4 10 19 4 10 19 4 10 19 4 9 19 4 9 19 4 9 19 -1.802 120.3405 -123.5017 -72.7476 165.4876 47.4609 -81.5694 44.0854 160.7438 -62.5217 63.1713 -179.3875 -158.8269 -37.6715 82.0075 -179.262 61.77 -61.5908 -55.7116 -174.6795 61.9597 61.6452 -57.3228 179.3164 -50.7134 70.6908 -173.6302 -174.2862 -52.882 62.797 67.7995 -170.7962 -55.1172 76.5043 -42.529 -167.6751 -160.802 80.1647 -44.9815 -41.5901 -160.6233 74.2305 105.3049 -140.0151 -14.6447 -131.7644 -17.0844 108.286 -7.35 107.3299 -127.2996 119.1753 -3.4192 -128.2869 -3.8293 -126.4238 108.7085 -117.6402 119.7653 -5.1024 -154.724 80.9755 -42.0609 87.8237 -36.4767 -159.5132 -37.3062 -161.6066 75.357 161.1269 -74.9171 47.9797 -76.191 47.765 170.6618 49.1192 173.0752 -64.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4842 LenP2D= 17077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.67D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00254 0.00404 0.00530 0.00949 0.01083 0.01128 0.01278 0.01958 0.02340 0.02395 0.03796 0.04043 0.04363 0.04612 0.04725 0.04863 0.05034 0.05445 0.05494 0.05644 0.05953 0.06055 0.06108 0.06950 0.07243 0.07275 0.07586 0.08488 0.09756 0.11136 0.12027 0.13645 0.14011 0.15705 0.15849 0.16074 0.16356 0.16735 0.17104 0.17848 0.18428 0.19557 0.20888 0.21356 0.25397 0.25798 0.27145 0.27621 0.28402 0.29048 0.30065 0.30989 0.31515 0.31861 0.31983 0.32149 0.32498 0.33076 0.33105 0.33448 0.37364 0.38495 0.40088 0.41844 0.44351 0.45813 0.49577 0.50156 0.50619 0.51313 0.51946 RFO step: Lambda=-1.50777948D-07. 1 2 0.00086427 0.00000049 0.00000047 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.77277 1.89479 2.81003 1.87223 2.79104 1.89004 2.77947 1.87216 2.80382 1.86668 2.93833 2.95983 2.90707 2.10052 2.92952 2.10327 2.92664 2.09058 2.08993 2.92405 2.09060 2.91678 2.08936 2.08296 2.09869 2.09524 1.86604 1.89165 1.91062 1.91164 1.93349 1.95568 1.93795 1.87868 1.89428 1.93426 1.86093 1.96226 1.84039 1.92693 1.98248 1.86654 1.88454 1.98787 1.92616 1.91765 1.84717 1.91539 1.86464 1.91941 1.83021 1.92211 1.99769 1.88626 1.90759 1.90486 1.91885 1.87898 1.93274 1.90929 1.91826 1.95850 1.95248 1.81807 1.91116 1.88651 1.93458 1.89100 1.91971 1.91628 1.91094 1.92142 1.90449 0.69902 2.86805 -1.38382 -1.00391 3.12342 1.07303 -2.08771 0.03538 2.12475 -0.97876 1.17735 -3.01519 -3.11799 -1.02974 1.06623 3.01896 0.93075 -1.14649 -1.14277 3.05220 0.97496 0.88800 -1.20021 3.00573 -0.36598 1.70863 -2.52278 -2.51232 -0.43771 1.61406 1.73292 -2.47565 -0.42388 1.04202 -1.05171 3.13779 -3.08416 1.10528 -0.98840 -0.99965 -3.09339 1.09611 1.63691 -2.59166 -0.46187 -2.49003 -0.43541 1.69438 -0.42311 1.63150 -2.52189 1.46715 -0.64751 -2.76433 -0.65194 -2.76660 1.39976 -2.65801 1.51051 -0.60631 -2.57813 1.52598 -0.58322 1.60025 -0.57882 -2.68802 -0.51786 -2.69693 1.47705 -3.14027 -0.95771 1.12206 -1.03390 1.14866 -3.05475 1.07762 -3.02300 -0.94323 -0.00005 -0.00005 -0.00007 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00007 0.00001 -0.00002 0.00008 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00007 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00008 -0.00005 0.00003 -0.00004 0.00006 0.00002 -0.00002 0.00003 0.00000 0.00006 0.00001 -0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00011 0.00007 0.00006 -0.00006 0.00003 -0.00001 0.00018 -0.00004 -0.00009 0.00003 0.00018 -0.00015 -0.00002 -0.00001 -0.00004 0.00014 -0.00007 0.00002 0.00004 -0.00008 -0.00006 -0.00015 -0.00006 0.00010 0.00005 0.00005 0.00001 -0.00004 0.00003 -0.00007 0.00012 -0.00001 -0.00004 0.00005 0.00012 -0.00012 0.00007 -0.00002 -0.00011 0.00006 -0.00002 -0.00009 0.00001 0.00004 0.00000 -0.00126 -0.00114 -0.00116 -0.00029 -0.00023 -0.00026 0.00097 0.00111 0.00104 -0.00070 -0.00049 -0.00063 -0.00006 -0.00002 -0.00009 0.00040 0.00016 0.00023 0.00060 0.00036 0.00043 0.00050 0.00026 0.00033 -0.00094 -0.00085 -0.00096 -0.00106 -0.00096 -0.00107 -0.00103 -0.00094 -0.00104 0.00025 0.00024 0.00021 0.00031 0.00030 0.00027 0.00031 0.00029 0.00026 0.00048 0.00034 0.00042 0.00064 0.00050 0.00058 0.00059 0.00044 0.00053 0.00114 0.00106 0.00103 0.00112 0.00104 0.00101 0.00121 0.00113 0.00110 -0.00037 -0.00061 -0.00050 -0.00017 -0.00041 -0.00031 -0.00028 -0.00052 -0.00042 -0.00066 -0.00047 -0.00052 -0.00062 -0.00042 -0.00048 -0.00057 -0.00038 -0.00043 -0.00017 -0.00010 -0.00006 0.00006 0.00011 0.00000 0.00001 0.00002 -0.00011 0.00002 -0.00012 0.00011 -0.00018 0.00010 0.00007 -0.00006 0.00003 -0.00003 0.00004 -0.00014 0.00008 0.00005 -0.00005 0.00002 0.00004 0.00001 -0.00020 -0.00002 0.00019 -0.00016 -0.00024 0.00007 0.00006 0.00003 -0.00003 -0.00021 0.00008 0.00008 0.00000 0.00003 -0.00017 0.00016 -0.00011 0.00003 0.00011 -0.00016 0.00038 -0.00032 -0.00003 0.00007 -0.00008 0.00009 0.00011 -0.00016 -0.00002 0.00043 0.00004 -0.00012 -0.00013 -0.00031 0.00009 -0.00001 0.00004 -0.00001 0.00006 -0.00016 0.00007 -0.00014 0.00011 0.00008 0.00007 -0.00009 -0.00004 -0.00022 -0.00038 -0.00050 0.00055 0.00043 0.00046 0.00024 0.00038 0.00044 0.00208 0.00219 0.00229 0.00138 0.00144 0.00152 -0.00005 0.00002 0.00014 0.00000 0.00007 0.00020 0.00015 0.00022 0.00035 -0.00011 0.00048 0.00041 -0.00021 0.00038 0.00031 -0.00017 0.00042 0.00035 0.00044 0.00035 0.00041 0.00055 0.00046 0.00052 0.00033 0.00024 0.00029 0.00000 0.00003 -0.00005 0.00000 0.00002 -0.00006 0.00002 0.00005 -0.00003 0.00035 0.00010 0.00028 -0.00006 -0.00032 -0.00014 -0.00008 -0.00033 -0.00015 0.00014 0.00004 0.00002 0.00004 -0.00006 -0.00008 0.00019 0.00009 0.00007 -0.00061 -0.00054 -0.00066 -0.00012 -0.00006 -0.00018 -0.00054 -0.00047 -0.00059 -0.00016 -0.00016 -0.00013 0.00004 0.00010 -0.00003 0.00000 -0.00001 -0.00011 0.00001 -0.00014 0.00011 -0.00010 0.00005 0.00010 -0.00009 0.00008 0.00000 0.00002 -0.00010 0.00008 0.00012 -0.00005 0.00000 0.00002 0.00001 -0.00014 -0.00009 0.00031 -0.00008 -0.00018 0.00001 0.00009 0.00002 0.00014 -0.00026 0.00000 0.00011 0.00018 -0.00012 -0.00019 0.00015 -0.00015 0.00018 0.00004 -0.00014 0.00042 -0.00040 -0.00009 -0.00008 -0.00013 0.00018 0.00016 -0.00011 -0.00001 0.00039 0.00007 -0.00019 -0.00001 -0.00032 0.00005 0.00004 0.00016 -0.00013 0.00013 -0.00019 -0.00004 -0.00008 0.00009 0.00000 0.00008 -0.00005 -0.00004 -0.00148 -0.00152 -0.00166 0.00026 0.00019 0.00019 0.00121 0.00150 0.00148 0.00138 0.00171 0.00166 0.00132 0.00142 0.00143 0.00035 0.00017 0.00037 0.00061 0.00043 0.00062 0.00066 0.00048 0.00067 -0.00105 -0.00037 -0.00055 -0.00127 -0.00059 -0.00076 -0.00120 -0.00052 -0.00070 0.00070 0.00059 0.00062 0.00087 0.00076 0.00079 0.00064 0.00053 0.00055 0.00049 0.00036 0.00038 0.00064 0.00052 0.00053 0.00061 0.00049 0.00050 0.00150 0.00116 0.00131 0.00106 0.00072 0.00087 0.00114 0.00080 0.00095 -0.00023 -0.00057 -0.00048 -0.00014 -0.00047 -0.00038 -0.00010 -0.00043 -0.00034 -0.00127 -0.00101 -0.00118 -0.00074 -0.00048 -0.00065 -0.00111 -0.00085 -0.00102 2.77261 1.89464 2.80990 1.87227 2.79115 1.89001 2.77946 1.87215 2.80371 1.86669 2.93819 2.95994 2.90696 2.10056 2.92962 2.10318 2.92672 2.09057 2.08995 2.92395 2.09068 2.91690 2.08932 2.08297 2.09871 2.09525 1.86591 1.89155 1.91092 1.91155 1.93332 1.95569 1.93804 1.87870 1.89442 1.93401 1.86092 1.96237 1.84057 1.92681 1.98229 1.86669 1.88438 1.98804 1.92620 1.91751 1.84759 1.91499 1.86455 1.91933 1.83007 1.92230 1.99785 1.88615 1.90757 1.90525 1.91892 1.87879 1.93273 1.90898 1.91831 1.95853 1.95264 1.81794 1.91130 1.88632 1.93453 1.89092 1.91980 1.91628 1.91103 1.92136 1.90445 0.69754 2.86653 -1.38548 -1.00365 3.12361 1.07323 -2.08650 0.03688 2.12623 -0.97738 1.17906 -3.01353 -3.11667 -1.02832 1.06766 3.01932 0.93092 -1.14612 -1.14217 3.05263 0.97558 0.88866 -1.19973 3.00641 -0.36703 1.70826 -2.52333 -2.51359 -0.43830 1.61330 1.73172 -2.47617 -0.42457 1.04272 -1.05113 3.13840 -3.08329 1.10605 -0.98761 -0.99902 -3.09286 1.09667 1.63740 -2.59130 -0.46149 -2.48939 -0.43490 1.69491 -0.42250 1.63199 -2.52139 1.46865 -0.64635 -2.76302 -0.65088 -2.76588 1.40063 -2.65688 1.51131 -0.60536 -2.57837 1.52542 -0.58370 1.60012 -0.57929 -2.68840 -0.51796 -2.69736 1.47671 -3.14154 -0.95872 1.12088 -1.03464 1.14818 -3.05541 1.07652 -3.02385 -0.94425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000020 0.003941 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.169698e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 7 22 9 23 10 24 11 25 12 26 7 8 12 13 9 14 10 15 16 11 17 11 18 19 20 21 1.4673 1.0027 1.487 0.9907 1.477 1.0002 1.4708 0.9907 1.4837 0.9878 1.5549 1.5663 1.5384 1.1115 1.5502 1.113 1.5487 1.1063 1.1059 1.5473 1.1063 1.5435 1.1056 1.1023 1.1106 1.1088 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A41 A42 A43 A44 A45 A46 A47 7 9 10 11 12 7 7 7 8 8 12 1 1 1 6 6 9 6 6 6 10 10 15 2 2 2 7 7 11 3 3 3 8 8 11 4 4 4 9 9 10 5 5 5 6 6 20 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 23 24 25 26 8 12 13 12 13 13 6 9 14 9 14 14 10 15 16 15 16 16 7 11 17 11 17 17 8 11 18 11 18 18 9 10 19 10 19 19 6 20 21 20 21 21 106.9164 108.3833 109.4704 109.5287 110.7811 112.052 111.0365 107.6406 108.5342 110.8252 106.6233 112.429 105.4468 110.4052 113.5877 106.9451 107.976 113.8963 110.361 109.873 105.8349 109.7438 106.8361 109.9743 104.8632 110.1291 114.459 108.0749 109.2967 109.1404 109.9421 107.6578 110.7377 109.3945 109.908 112.2135 111.8686 104.1678 109.5016 108.0888 110.8431 108.3463 109.9911 109.795 109.489 110.089 109.1192 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 1 1 1 6 6 6 14 14 14 6 6 6 15 15 15 16 16 16 2 2 2 7 7 7 17 17 17 3 3 3 8 8 8 18 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 9 14 7 11 17 8 11 18 9 10 19 6 20 21 1 9 14 1 9 14 1 9 14 10 15 16 10 15 16 10 15 16 5 20 21 5 20 21 5 20 21 2 11 17 2 11 17 2 11 17 3 11 18 3 11 18 3 11 18 4 10 19 4 10 19 4 10 19 4 9 19 4 9 19 4 9 40.051 164.327 -79.2872 -57.5199 178.9585 61.4802 -119.6171 2.0271 121.739 -56.0787 67.4573 -172.7577 -178.6474 -58.9995 61.0906 172.9738 53.3281 -65.6892 -65.4761 174.8781 55.8609 50.8789 -68.7669 172.2159 -20.9693 97.8971 -144.5448 -143.9455 -25.079 92.479 99.289 -141.8445 -24.2864 59.7036 -60.2588 179.7821 -176.7094 63.3281 -56.631 -57.2758 -177.2382 62.8026 93.788 -148.4913 -26.4631 -142.668 -24.9473 97.0809 -24.2425 93.4782 -144.4936 84.0616 -37.0995 -158.3846 -37.3533 -158.5145 80.2005 -152.2929 86.546 -34.7391 -147.7162 87.4323 -33.416 91.6876 -33.1639 -154.0122 -29.6713 -154.5228 84.6289 -179.9242 -54.873 64.2893 -59.2381 65.8131 -175.0245 61.7433 -173.2054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,12,6,10,7,11,9,5,3,1,4,2/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s8;s4s9s10;s5s6;s6;s7;s8;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.237022 0.000000 4.921506 2.942400 0.000000 4.032977 3.570101 3.652629 0.000000 2.732049 5.426726 5.851712 4.847843 0.000000 2.474615 3.622466 3.536065 3.092286 2.350096 0.000000 1.429622 2.423184 3.517378 3.286151 3.010862 1.542059 0.000000 3.800112 3.744763 2.422357 3.174098 3.708351 1.532018 2.514129 0.000000 2.380298 1.439760 3.117495 2.434282 4.320703 2.555979 1.550737 3.015716 0.000000 4.285737 3.090146 1.427211 2.446542 4.905527 2.567996 2.932724 1.542045 2.581754 0.000000 3.674962 2.343686 2.425739 1.424510 4.918260 2.787431 2.603549 2.597061 1.545495 1.549027 0.000000 2.947212 4.855644 4.723071 4.542097 1.448401 1.534768 2.539853 2.530986 3.917674 3.919636 4.319691 0.000000 2.744552 4.082973 4.121771 2.516694 2.402361 1.127389 2.176736 2.180348 2.761469 2.883467 2.762486 2.154174 0.000000 2.025464 2.405602 3.426826 4.203973 3.545645 2.212961 1.115815 2.800975 2.196826 3.275945 3.250331 2.834873 3.125470 0.000000 4.163817 3.923311 2.373672 4.178360 4.107936 2.188587 2.859458 1.111518 3.544519 2.160189 3.352904 2.737216 3.110233 2.697229 0.000000 4.632366 4.802200 3.144167 3.546551 3.939738 2.175322 3.478722 1.107089 3.977684 2.177890 3.323272 2.801905 2.480392 3.839217 1.760710 0.000000 2.370151 2.097896 4.165116 2.557983 4.537720 3.216334 2.200019 3.945941 1.115244 3.524543 2.201281 4.479866 3.112335 2.980657 4.576669 4.809822 0.000000 5.273302 4.063710 1.997059 2.638740 5.608167 3.370829 3.974099 2.201292 3.537694 1.116436 2.196677 4.637481 3.454962 4.377641 2.848325 2.309460 4.352357 0.000000 4.532551 2.443488 2.603188 2.001601 6.017342 3.892611 3.532051 3.548296 2.193159 2.199524 1.120838 5.418443 3.864955 4.034964 4.177300 4.234702 2.646857 2.566240 0.000000 3.074837 4.869622 4.849096 5.295944 2.097244 2.212031 2.705672 2.987681 4.209639 4.347794 4.818208 1.102570 3.086540 2.559024 2.787177 3.431620 4.851979 5.178999 5.853112 0.000000 4.020308 5.705690 5.057873 4.953636 2.068729 2.205142 3.506861 2.704075 4.750067 4.204129 4.857827 1.105126 2.612508 3.788410 2.892484 2.530396 5.357298 4.702778 5.952072 1.808651 0.000000 0.995580 4.122683 5.474296 4.195352 1.944971 2.445595 2.022546 3.946558 3.069189 4.646263 4.124374 2.587971 2.474741 2.731435 4.411467 4.586375 2.985416 5.532318 5.080974 2.924183 3.588137 0.000000 3.126091 0.981710 3.851075 4.307975 5.607944 4.130910 2.706963 4.492183 2.001955 4.019329 3.217624 5.192914 4.607512 2.552911 4.597432 5.573749 2.298145 5.023097 3.320783 5.086673 6.145379 4.096270 0.000000 4.462912 2.172692 0.992697 3.896911 5.779588 3.566632 3.133238 2.798408 2.706421 2.008690 2.508467 4.725818 4.258042 2.855719 2.630219 3.728836 3.760877 2.840306 2.650041 4.700384 5.249674 5.153466 2.998616 0.000000 3.657522 3.982985 4.023356 0.988572 4.011797 2.517591 3.032098 2.885525 2.653774 2.672767 2.002642 3.823389 1.694607 4.043865 3.960870 3.128815 2.772202 2.927747 2.860593 4.692235 4.182097 3.606962 4.646014 4.276838 0.000000 3.266940 6.119409 6.609314 5.816184 0.978024 3.203682 3.717145 4.488998 5.120614 5.762935 5.826880 2.009909 3.374556 4.056396 4.720931 4.701392 5.323485 6.491445 6.917188 2.256047 2.485608 2.492793 6.200058 6.483114 4.988266 0.000000 1.2844798 0.7124982 0.6233171 -9.96822 -9.95499 -9.94989 -9.94748 -9.94519 -9.92955 -9.90386 -0.97097 -0.95934 -0.94282 -0.92812 -0.92347 -0.75957 -0.69039 -0.66446 -0.62914 -0.56958 -0.56243 -0.53148 -0.49636 -0.48156 -0.47401 -0.46426 -0.42655 -0.42310 -0.40533 -0.38859 -0.38032 -0.37298 -0.37245 -0.34856 -0.33318 -0.32354 -0.31494 -0.30221 -0.27603 -0.27251 -0.26305 -0.24637 -0.23196 -0.22805 -0.20597 -0.19764 0.00204 0.02023 0.04350 0.06211 0.07401 0.08667 0.08855 0.10480 0.11659 0.12601 0.12951 0.14134 0.14890 0.15843 0.16315 0.16957 0.18042 0.18663 0.18963 0.20280 0.23177 0.23842 0.25044 0.25883 0.27789 0.29065 0.30543 0.32643 0.34347 0.35257 0.35775 0.36986 0.38488 0.39112 0.40374 0.41639 0.41953 0.43380 0.43816 0.46678 0.48329 0.50482 0.51317 0.52434 0.54632 0.58311 0.61168 0.62674 0.65546 0.66274 0.69146 0.69350 0.72554 0.74791 0.80109 0.81669 0.84098 0.85416 0.87187 0.88629 0.90256 0.91355 0.93160 0.96692 0.97065 0.98096 0.99574 1.01041 1.01555 1.04980 1.07740 1.08910 1.09957 1.11230 1.13242 1.15820 1.16366 1.17827 1.21220 1.23002 1.34456 1.42729 1.54187 1.62079 1.66289 1.75983 1.82238 1.83679 22.40316 22.54321 22.56200 22.59475 22.62425 22.65653 22.70921 41.45929 41.49223 41.52941 41.54924 41.57615 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 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13223 0.85958 0.93444 0.90275 1.18258 1.10222 1.19234 0.39225 0.39497 0.38428 1.13227 0.85956 0.93690 0.91350 1.27254 1.07551 1.12006 0.48399 0.30541 0.36712 1.13227 0.85954 0.93992 0.89636 1.30730 1.12107 1.04039 0.50502 0.34151 0.29857 1.13229 0.85948 0.94308 0.89728 1.07513 1.35022 1.03706 0.28646 0.53654 0.29973 1.13229 0.85956 0.93936 0.90611 1.09091 1.19919 1.17149 0.31671 0.41667 0.43190 1.17428 0.81403 0.72220 0.56166 0.86621 0.87810 0.89123 0.00260 0.08027 0.08380 1.17444 0.81400 0.74452 0.53359 0.86984 0.77726 0.90840 0.07269 0.04640 0.19801 1.17426 0.81414 0.72147 0.64408 0.87445 0.88305 0.92146 0.12707 0.14926 0.23477 1.17446 0.81395 0.74629 0.59782 0.84682 0.91377 0.79009 0.06207 0.18877 0.05228 1.17443 0.81405 0.74407 0.56543 0.86499 0.93692 0.75312 0.05897 0.17796 0.03662 1.17442 0.81394 0.74459 0.58673 0.95592 0.88475 0.71848 0.23963 -0.01780 0.05532 1.17441 0.81413 0.74449 0.66003 0.88656 0.86472 0.83930 0.13137 0.17141 0.13928 0.51236 0.28826 0.51278 0.24591 0.50626 0.25157 0.51418 0.25796 0.50770 0.21539 0.51381 0.23858 0.50684 0.21655 0.51710 0.26555 0.51724 0.26244 0.46510 0.16552 0.48826 0.15138 0.47539 0.16824 0.49232 0.18333 0.49127 0.14866 5.3038 -0.9304 0.6267 5.4211 -65.9913 -75.2546 -77.2205 5.7442 1.2031 -5.0164 6.8308 -2.4325 -4.3984 5.7442 1.2031 -5.0164 59.7865 10.5091 1.9348 -6.5939 -19.8459 2.8789 7.0773 -12.0267 -8.1387 10.4927 -1054.1258 -731.0093 -445.4731 13.8132 88.7563 131.9497 -65.6944 61.9630 -48.2039 -319.7764 -343.3497 -199.4458 -10.7452 18.5230 51.0034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,12,6,10,7,11,9,5,3,1,4,2/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s8;s4s9s10;s5s6;s6;s7;s8;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195637 0.000000 4.447398 2.844734 0.000000 4.258399 3.661051 3.783601 0.000000 2.676010 5.373715 5.300831 5.451589 0.000000 2.512285 3.786190 3.270995 3.229591 2.450473 0.000000 1.467285 2.487835 3.026851 3.390433 2.932406 1.554897 0.000000 3.893610 4.038598 2.465744 2.984425 3.825016 1.566276 2.588369 0.000000 2.401629 1.487006 2.880573 2.505683 4.396478 2.598082 1.550234 3.049270 0.000000 4.250984 3.157303 1.476956 2.497386 4.993149 2.610929 2.825768 1.548711 2.524132 0.000000 3.747771 2.405384 2.473627 1.470830 5.183406 2.878941 2.604583 2.544353 1.547342 1.543494 0.000000 3.065458 4.935507 4.172865 4.738889 1.483718 1.538354 2.549805 2.520231 3.947458 3.829910 4.370342 0.000000 2.675594 4.292648 4.148289 2.944499 2.625636 1.111545 2.168126 2.219608 2.891531 3.203300 3.100651 2.140192 0.000000 2.128493 2.478686 2.610308 4.188384 3.238051 2.159924 1.113005 2.838335 2.169561 2.955951 3.115876 2.718733 3.066216 0.000000 4.462842 4.584779 2.483991 4.049272 3.989469 2.209717 3.160606 1.106285 3.841569 2.134803 3.438268 2.533246 3.058614 3.044002 0.000000 4.621758 4.911904 3.375470 2.939183 4.298376 2.203182 3.461405 1.105942 3.781873 2.186051 3.013531 3.041590 2.377962 3.883682 1.776429 0.000000 2.379302 2.137132 3.970259 2.563120 4.634756 3.136037 2.165946 3.828702 1.106297 3.441824 2.179343 4.468660 3.058706 3.007264 4.731430 4.378703 0.000000 5.323806 4.029532 2.096311 2.773180 5.922962 3.524114 3.917386 2.181325 3.486564 1.105644 2.183351 4.669906 3.984315 4.042733 2.600170 2.372478 4.308626 0.000000 4.548373 2.409789 2.774652 2.042535 6.220786 3.956962 3.486455 3.507464 2.160640 2.192725 1.102257 5.421806 4.189463 3.845271 4.288348 3.942684 2.658769 2.496077 0.000000 3.453517 4.901229 3.850902 5.310152 2.135762 2.177131 2.789440 2.774539 4.207283 3.897488 4.659998 1.110580 3.068718 2.490903 2.397550 3.512921 4.912485 4.740863 5.617509 0.000000 4.061735 5.852321 4.755916 5.069945 2.131896 2.183480 3.514265 2.725938 4.770272 4.232124 4.920747 1.108753 2.491958 3.740078 2.629798 2.873106 5.262023 4.875849 5.992450 1.808134 0.000000 1.002682 4.097253 4.931671 4.868435 1.800154 2.531497 2.003616 4.048876 3.260452 4.724347 4.455541 2.568879 2.674504 2.499288 4.482462 4.715749 3.298344 5.781162 5.353888 3.021753 3.531101 0.000000 2.922974 0.990740 3.584499 4.425917 5.287639 4.132206 2.638150 4.666971 2.030268 3.999975 3.279703 5.094020 4.628855 2.539950 5.154183 5.587239 2.404887 4.942286 3.365743 5.022036 6.104422 3.823848 0.000000 4.140882 1.978185 1.000168 3.847579 5.469233 3.563820 2.862941 3.125256 2.440549 2.041201 2.391704 4.553739 4.384372 2.417457 3.312657 4.072363 3.505210 2.765586 2.487764 4.254460 5.296417 4.772858 2.710940 0.000000 3.862952 4.049007 4.078811 0.990703 4.714545 2.651153 3.121371 2.681273 2.669972 2.747348 2.029539 4.078716 2.117810 4.040366 3.785632 2.510359 2.654417 3.160669 2.878572 4.801364 4.327381 4.314570 4.689242 4.236498 0.000000 3.526600 6.218847 6.001338 6.404607 0.987803 3.325095 3.825658 4.559940 5.330296 5.798005 6.111732 2.053576 3.544510 3.956527 4.538985 5.002812 5.598087 6.696722 7.145497 2.418781 2.427425 2.582078 6.077194 6.212474 5.654044 0.000000 1.2375925 0.7167291 0.6262071 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4849 LenP2D= 17045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.64D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.166794764184 -650.209156973812 -0.042362209629 -650.416974463199 -0.207817489387 -650.423351767158 -0.006377303959 -650.426640711335 -0.003288944177 -650.426677517898 -0.000036806564 -650.426683700758 -0.000006182859 -650.426426292449 0.000257408309 -650.426426559912 -0.000000267464 -650.426426700293 -0.000000140381 -650.426426763051 -0.000000062758 -650.426426767568 -0.000000004517 -650.426426767777 -0.000000000209 -650.426426767785 -0.000000000008 -650.426426767796 -0.000000000010 -650.426426768 15 6.480453494694e+02 -3.186079551523e+03 1.057741522877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08667354e+00 -3.66054862e-01 2.46554087e-01 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 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014475173 -0.027397437 -0.010891085 -0.018809305 -0.005369825 0.022801631 -0.015408055 0.002441214 0.032338373 0.002038220 0.005067769 -0.035291348 0.006508816 -0.015996420 -0.016804619 0.003947538 0.004912623 0.006332273 -0.001544851 0.002241306 -0.009936509 0.007689391 0.009468418 -0.003213721 -0.004504524 0.009684192 0.002774086 -0.007853817 0.005719275 -0.004493601 -0.008791585 0.001372902 0.004369946 -0.005462678 0.006199635 -0.005899522 0.008148198 -0.001580953 0.009649998 -0.004200312 0.010180434 -0.002068668 -0.002163853 -0.002097298 -0.002653723 0.001813367 -0.001527141 -0.001633604 0.005322415 0.007516409 -0.000078284 0.003674739 -0.009593988 -0.003162933 0.012301119 -0.000361205 0.005324450 -0.003958617 0.001531840 0.006244039 -0.003204806 0.004952112 0.004440973 0.001887495 0.003831897 0.003808883 0.001204774 -0.005798300 0.003293175 -0.001493544 -0.002398030 -0.002212934 -0.001464393 0.000496470 -0.002348016 0.009849095 -0.003495901 -0.000689260 0.035291348 0.009420398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.448759033458 -650.448772596765 -0.000013563307 -650.448772317116 0.000000279648 -650.448772812301 -0.000000495184 -650.448772818346 -0.000000006046 -650.448772820148 -0.000000001801 -650.448772820167 -0.000000000019 -650.448772820183 -0.000000000016 -650.448772820 8 6.474951817622e+02 -3.176307682224e+03 1.053212367297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.795686 -18.777212 -18.768653 -18.743952 -18.741626 -9.970854 -9.956128 -9.955999 -9.952745 -9.950944 -9.927247 -9.909237 -0.959287 -0.949281 -0.933961 -0.912276 -0.910630 -0.755814 -0.697375 -0.668545 -0.627131 -0.564256 -0.559116 -0.514147 -0.490304 -0.483517 -0.469866 -0.460530 -0.422396 -0.416796 -0.404434 -0.390911 -0.378796 -0.366321 -0.362724 -0.337622 -0.330289 -0.325248 -0.314208 -0.306743 -0.290398 -0.275371 -0.269350 -0.250286 -0.231208 -0.225341 -0.215181 -0.203831 -0.001087 0.015270 0.047502 0.062334 0.074476 0.080073 0.087510 0.108692 0.117567 0.129609 0.135821 0.140337 0.143602 0.149661 0.153615 0.161182 0.170220 0.182872 0.193923 0.199431 0.206325 0.210477 0.227812 0.248464 0.272027 0.275382 0.297198 0.316084 0.330408 0.341958 0.352117 0.370695 0.384618 0.392064 0.399591 0.413713 0.424554 0.427882 0.439509 0.460132 0.474768 0.483450 0.507400 0.527417 0.543855 0.579970 0.597358 0.628986 0.643257 0.667862 0.686596 0.711744 0.748555 0.779129 0.795330 0.813117 0.824924 0.843801 0.860672 0.875478 0.882951 0.922311 0.933716 0.954174 0.969565 1.002728 1.008911 1.022876 1.037508 1.057449 1.066705 1.086249 1.093115 1.105271 1.130619 1.137655 1.170924 1.214392 1.253540 1.266925 1.326999 1.391190 1.527938 1.629379 1.667597 1.715070 1.788691 1.814384 22.406737 22.528658 22.558909 22.597875 22.631454 22.651091 22.689424 41.451245 41.488482 41.521970 41.536637 41.580355 29.119120 29.118455 29.117988 29.118395 29.117740 15.959277 15.958728 15.957775 15.958955 15.959643 15.957271 15.956792 2.512119 2.397057 2.575271 2.541053 2.577805 1.589639 1.738092 1.659795 1.650103 1.565740 1.555100 1.504175 1.309933 1.681291 1.452703 1.424595 1.282357 1.690371 1.602873 1.453847 1.493549 1.374882 1.494171 1.738766 1.641521 1.802053 1.875307 1.684264 2.036858 2.231497 2.055191 2.262492 2.245568 2.276345 2.191906 2.279164 1.614501 1.708285 1.509862 1.714858 1.672981 1.647370 1.640146 1.623184 1.428312 1.733121 1.609812 1.570255 1.514400 1.497426 1.574362 1.610259 1.942609 1.824022 1.817399 1.982043 1.834981 1.884990 1.830530 1.481175 1.999666 1.880712 1.366033 1.510224 1.622236 2.113478 2.146370 2.069702 1.851951 2.124516 2.207973 1.829922 2.160243 2.124591 1.991998 2.309136 2.074154 1.885888 2.273117 2.074357 1.932331 1.917273 1.925107 2.427019 2.521263 2.487508 2.378190 2.610141 2.620313 2.709467 2.686531 2.709554 2.888448 2.878196 2.908416 2.961785 2.876903 2.992232 2.841249 2.935713 2.825418 2.892426 2.920887 2.939125 3.031084 2.958099 2.880915 2.790654 2.706557 2.674667 2.796209 2.820715 2.721002 2.873292 3.186196 2.902045 3.110683 3.101641 3.448669 4.666747 4.769232 4.864879 4.738463 5.154077 57.419197 57.406630 57.410264 57.398357 57.389921 57.390126 57.372526 105.850908 105.850945 105.848273 105.846332 105.844024 6.474951817622D+02 PT1732.300S 2018-02-22T11:18:05.000+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 24 25 26 O O O O O C C C C C C C H H H H H H H H H H H H H H -0.477643 -0.466862 -0.441945 -0.417271 -0.464202 -0.074362 -0.139140 -0.544011 -0.186331 -0.126571 -0.155986 -0.425706 0.199380 0.241316 0.242165 0.227860 0.276908 0.247614 0.276604 0.217341 0.220322 0.369377 0.360358 0.356372 0.324346 0.360067 0.00000 -9.97085 -9.95613 -9.95600 -9.95275 -9.95094 -9.92725 -9.90924 -0.95929 -0.94928 -0.93396 -0.91228 -0.91063 -0.75581 -0.69737 -0.66854 -0.62713 -0.56426 -0.55912 -0.51415 -0.49030 -0.48352 -0.46987 -0.46053 -0.42240 -0.41680 -0.40443 -0.39091 -0.37880 -0.36632 -0.36272 -0.33762 -0.33029 -0.32525 -0.31421 -0.30674 -0.29040 -0.27537 -0.26935 -0.25029 -0.23121 -0.22534 -0.21518 -0.20383 -0.00109 0.01527 0.04750 0.06233 0.07448 0.08007 0.08751 0.10869 0.11757 0.12961 0.13582 0.14034 0.14360 0.14966 0.15361 0.16118 0.17022 0.18287 0.19392 0.19943 0.20632 0.21048 0.22781 0.24846 0.27203 0.27538 0.29720 0.31608 0.33041 0.34196 0.35212 0.37070 0.38462 0.39206 0.39959 0.41371 0.42455 0.42788 0.43951 0.46013 0.47477 0.48345 0.50740 0.52742 0.54385 0.57997 0.59736 0.62899 0.64326 0.66786 0.68660 0.71174 0.74855 0.77913 0.79533 0.81312 0.82492 0.84380 0.86067 0.87548 0.88295 0.92231 0.93372 0.95417 0.96957 1.00273 1.00891 1.02288 1.03751 1.05745 1.06670 1.08625 1.09312 1.10527 1.13062 1.13765 1.17092 1.21439 1.25354 1.26692 1.32700 1.39119 1.52794 1.62938 1.66760 1.71507 1.78869 1.81438 22.40674 22.52866 22.55891 22.59787 22.63145 22.65109 22.68942 41.45125 41.48848 41.52197 41.53664 41.58035 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 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 -18.79569 -18.77721 -18.76865 -18.74395 -18.74163 -9.97085 -9.95613 -9.95600 -9.95275 -9.95094 -9.92725 -9.90924 -0.95929 -0.94928 -0.93396 -0.91228 -0.91063 -0.75581 -0.69737 -0.66854 -0.62713 -0.56426 -0.55912 -0.51415 -0.49030 -0.48352 -0.46987 -0.46053 -0.42240 -0.41680 -0.40443 -0.39091 -0.37880 -0.36632 -0.36272 -0.33762 -0.33029 -0.32525 -0.31421 -0.30674 -0.29040 -0.27537 -0.26935 -0.25029 -0.23121 -0.22534 -0.21518 -0.20383 -0.00109 0.01527 0.04750 0.06233 0.07448 0.08007 0.08751 0.10869 0.11757 0.12961 0.13582 0.14034 0.14360 0.14966 0.15361 0.16118 0.17022 0.18287 0.19392 0.19943 0.20632 0.21048 0.22781 0.24846 0.27203 0.27538 0.29720 0.31608 0.33041 0.34196 0.35212 0.37070 0.38462 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85949 0.93854 0.92697 1.07266 1.08754 1.28842 0.28154 0.39266 0.49872 1.13234 0.85950 0.94100 0.92428 1.23404 1.07085 1.13444 0.47899 0.30514 0.39961 1.13233 0.85950 0.94077 0.91891 1.28415 1.13037 1.02771 0.49931 0.34333 0.34694 1.13237 0.85941 0.94820 0.91277 1.09033 1.32959 1.01262 0.31777 0.53007 0.30126 1.13230 0.85959 0.93628 0.91538 1.04105 1.11543 1.29259 0.29278 0.40150 0.51113 1.17431 0.81407 0.72240 0.55642 0.85607 0.86665 0.90286 0.00243 0.05992 0.16185 1.17444 0.81403 0.73786 0.55463 0.86551 0.76278 0.91699 0.09695 0.03979 0.15232 1.17429 0.81419 0.72104 0.64853 0.87101 0.86719 0.92688 0.11228 0.16062 0.22239 1.17447 0.81397 0.74163 0.59149 0.84354 0.88402 0.81255 0.05532 0.14252 0.11973 1.17447 0.81404 0.74268 0.56737 0.89303 0.92505 0.71799 0.06908 0.13942 0.01924 1.17443 0.81399 0.74074 0.59648 0.96328 0.87367 0.71575 0.21766 0.04338 0.05744 1.17446 0.81411 0.74472 0.66016 0.87066 0.77035 0.92545 0.13274 0.10210 0.20515 0.51460 0.24169 0.51183 0.28030 0.50951 0.25433 0.51320 0.25740 0.51011 0.21361 0.51797 0.24996 0.51454 0.20336 0.51323 0.27070 0.51564 0.26378 0.46229 0.16595 0.48181 0.14928 0.46685 0.16037 0.48983 0.17246 0.48360 0.14791 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 24 25 26 O O O O O C C C C C C C H H H H H H H H H H H H H H -0.478875 -0.480187 -0.483324 -0.434396 -0.498046 -0.116977 -0.115308 -0.518423 -0.179237 -0.062357 -0.196849 -0.399910 0.243704 0.207869 0.236159 0.229400 0.276275 0.232067 0.282108 0.216064 0.220581 0.371764 0.368911 0.372782 0.337714 0.368491 0.00000 1.95921258e+00 1.33036167e-01 8.95630110e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9798 0.3381 0.2276 4.9965 -62.1024 -74.6787 -79.0854 3.8924 0.5880 -6.4016 9.8531 -2.7232 -7.1299 3.8924 0.5880 -6.4016 68.8313 20.7327 -19.3330 -8.1072 -5.5959 14.7336 6.5172 -7.9436 3.1251 -3.5677 -1000.9998 -732.7711 -448.8638 -0.2741 54.9400 101.5042 -41.7608 28.4101 -41.2379 -323.6947 -333.3761 -203.6374 -0.1170 5.9990 54.2647 0 -650.4487728 7.136E-9 3.346E-5 7.3255686,-2.0246629,-5.3009057,2.8939241,0.4371848,-4.7594631 C01 [X(C7H14O5)] 1.9592126 0.1330362 0.089563 @ 0.000020913 0.000002122 0.000054244 0.000027549 0.000059723 -0.000046089 -0.000071980 -0.000005072 -0.000003491 -0.000033511 0.000018043 -0.000008548 -0.000034561 0.000077520 0.000021704 0.000026439 -0.000071741 0.000020334 0.000102198 -0.000037775 -0.000029727 -0.000016777 0.000024275 0.000054164 -0.000052346 0.000004468 0.000045613 -0.000011383 0.000036700 0.000004331 0.000031686 -0.000042684 -0.000044619 0.000013185 -0.000088383 -0.000017696 0.000003981 0.000011138 -0.000009233 -0.000013528 -0.000019944 -0.000029774 0.000009816 0.000023527 -0.000034892 -0.000036668 0.000018721 -0.000008727 0.000029458 -0.000014917 -0.000029774 0.000015387 -0.000005798 -0.000008426 0.000000823 -0.000034116 -0.000021801 -0.000003329 0.000029940 0.000024148 -0.000006682 0.000028770 0.000020384 -0.000040690 0.000034646 0.000007745 0.000024543 -0.000025610 -0.000001527 -0.000018418 -0.000003222 0.000019137 0.000014628 -0.000043230 -0.000006461 0.000019267 0.000022900 0.000028981 164.07189999999997 AuxInfo=1/0/N:8,12,6,10,7,11,9,5,3,1,4,2/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s8;s4s9s10;s5s6;s6;s7;s8;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000258074 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07189999999997 0 1 AuxInfo=1/0/N:8,12,6,10,7,11,9,5,3,1,4,2/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s8;s4s9s10;s5s6;s6;s7;s8;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7479.inp" -scrdir="/scratch/" chk=000258074-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 000258074 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 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000624 0.000113 0.013433 0.004917 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.331065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.1514223531 148 344 148 48 48 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 26 26 26 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 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,12,6,10,7,11,9,5,3,1,4,2/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s8;s4s9s10;s5s6;s6;s7;s8;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195637 0.000000 4.447397 2.844734 0.000000 4.258399 3.661051 3.783601 0.000000 2.676010 5.373715 5.300831 5.451589 0.000000 2.512284 3.786190 3.270994 3.229590 2.450473 0.000000 1.467285 2.487834 3.026850 3.390433 2.932407 1.554897 0.000000 3.893610 4.038598 2.465743 2.984424 3.825017 1.566275 2.588369 0.000000 2.401629 1.487005 2.880572 2.505682 4.396478 2.598081 1.550234 3.049270 0.000000 4.250983 3.157302 1.476956 2.497386 4.993149 2.610929 2.825767 1.548710 2.524131 0.000000 3.747771 2.405384 2.473627 1.470830 5.183407 2.878941 2.604583 2.544353 1.547342 1.543495 0.000000 3.065458 4.935506 4.172864 4.738888 1.483719 1.538354 2.549804 2.520231 3.947458 3.829909 4.370341 0.000000 2.675594 4.292648 4.148288 2.944498 2.625637 1.111546 2.168127 2.219607 2.891531 3.203299 3.100650 2.140193 0.000000 2.128493 2.478686 2.610308 4.188383 3.238051 2.159924 1.113004 2.838334 2.169561 2.955950 3.115875 2.718733 3.066216 0.000000 4.462842 4.584779 2.483990 4.049272 3.989469 2.209717 3.160605 1.106285 3.841568 2.134802 3.438268 2.533246 3.058614 3.044002 0.000000 4.621758 4.911903 3.375470 2.939182 4.298376 2.203182 3.461405 1.105942 3.781872 2.186051 3.013530 3.041589 2.377962 3.883681 1.776430 0.000000 2.379302 2.137132 3.970259 2.563120 4.634756 3.136036 2.165946 3.828702 1.106297 3.441824 2.179343 4.468659 3.058706 3.007264 4.731429 4.378703 0.000000 5.323805 4.029531 2.096311 2.773179 5.922962 3.524113 3.917386 2.181324 3.486563 1.105645 2.183351 4.669905 3.984314 4.042732 2.600169 2.372478 4.308626 0.000000 4.548374 2.409789 2.774652 2.042535 6.220787 3.956962 3.486455 3.507464 2.160641 2.192725 1.102258 5.421806 4.189462 3.845271 4.288348 3.942683 2.658770 2.496077 0.000000 3.453517 4.901229 3.850902 5.310152 2.135763 2.177131 2.789440 2.774540 4.207283 3.897488 4.659999 1.110580 3.068719 2.490903 2.397550 3.512921 4.912484 4.740863 5.617510 0.000000 4.061734 5.852321 4.755916 5.069944 2.131896 2.183480 3.514265 2.725938 4.770271 4.232124 4.920747 1.108753 2.491959 3.740078 2.629798 2.873106 5.262022 4.875849 5.992450 1.808134 0.000000 1.002682 4.097253 4.931670 4.868435 1.800154 2.531497 2.003617 4.048876 3.260452 4.724347 4.455542 2.568879 2.674505 2.499288 4.482462 4.715749 3.298344 5.781162 5.353888 3.021753 3.531101 0.000000 2.922975 0.990740 3.584498 4.425917 5.287639 4.132206 2.638150 4.666970 2.030268 3.999975 3.279703 5.094020 4.628855 2.539949 5.154183 5.587239 2.404887 4.942286 3.365743 5.022035 6.104422 3.823848 0.000000 4.140881 1.978184 1.000168 3.847579 5.469233 3.563820 2.862940 3.125256 2.440548 2.041200 2.391705 4.553738 4.384372 2.417456 3.312657 4.072362 3.505210 2.765586 2.487764 4.254460 5.296416 4.772858 2.710940 0.000000 3.862952 4.049006 4.078811 0.990703 4.714545 2.651153 3.121371 2.681273 2.669972 2.747348 2.029539 4.078715 2.117809 4.040366 3.785632 2.510359 2.654417 3.160669 2.878572 4.801364 4.327381 4.314570 4.689242 4.236498 0.000000 3.526600 6.218846 6.001337 6.404607 0.987803 3.325095 3.825658 4.559939 5.330295 5.798004 6.111732 2.053576 3.544510 3.956527 4.538985 5.002811 5.598086 6.696721 7.145497 2.418780 2.427425 2.582077 6.077194 6.212473 5.654044 0.000000 C7H14O5 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 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,12,6,10,7,11,9,5,3,1,4,2/rA:26OOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s7;s3s8;s4s9s10;s5s6;s6;s7;s8;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2375928 0.7167292 0.6262072 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= 5050 NPrTT= 25494 LenC2= 4849 LenP2D= 17045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.64D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.210249228936 -650.243941691126 -0.033692462189 -650.437332335815 -0.193390644690 -650.445157763619 -0.007825427803 -650.448667082075 -0.003509318456 -650.448705420700 -0.000038338625 -650.448714008129 -0.000008587429 -650.448815990485 -0.000101982356 -650.448816197139 -0.000000206654 -650.448816285201 -0.000000088061 -650.448816331865 -0.000000046664 -650.448816336974 -0.000000005109 -650.448816337058 -0.000000000085 -650.448816337070 -0.000000000011 -650.448816337060 0.000000000010 -650.448816337 15 6.474949776351e+02 -3.176307537566e+03 1.053212321241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453405. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 7.97D+01 1.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 9.99D+00 4.00D-01. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 2.01D-02 1.33D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 5.53D-06 1.74D-04. 42 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 4.26D-10 2.88D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 8.15D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.641 -0.388 89.895 0.280 -0.979 78.430 145.080 1.456 142.266 4.302 -1.862 139.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1074.400S 2018-02-22T11:22:41.000+01:00 -18.79570 -18.77722 -18.76866 -18.74396 -18.74163 -9.97086 -9.95613 -9.95600 -9.95274 -9.95095 -9.92724 -9.90923 -0.95929 -0.94929 -0.93396 -0.91228 -0.91063 -0.75581 -0.69737 -0.66854 -0.62713 -0.56425 -0.55911 -0.51415 -0.49030 -0.48352 -0.46986 -0.46054 -0.42240 -0.41679 -0.40443 -0.39091 -0.37879 -0.36632 -0.36273 -0.33763 -0.33029 -0.32525 -0.31421 -0.30674 -0.29040 -0.27537 -0.26935 -0.25029 -0.23121 -0.22534 -0.21518 -0.20383 -0.00110 0.01526 0.04750 0.06232 0.07446 0.08006 0.08751 0.10868 0.11757 0.12960 0.13582 0.14034 0.14359 0.14967 0.15361 0.16118 0.17022 0.18287 0.19391 0.19942 0.20632 0.21048 0.22781 0.24844 0.27203 0.27537 0.29717 0.31606 0.33040 0.34194 0.35210 0.37067 0.38459 0.39206 0.39958 0.41371 0.42452 0.42785 0.43948 0.46013 0.47477 0.48338 0.50742 0.52741 0.54384 0.57995 0.59733 0.62897 0.64325 0.66785 0.68659 0.71173 0.74856 0.77912 0.79532 0.81311 0.82492 0.84380 0.86067 0.87548 0.88292 0.92231 0.93371 0.95417 0.96955 1.00272 1.00891 1.02288 1.03751 1.05745 1.06671 1.08624 1.09312 1.10528 1.13062 1.13765 1.17092 1.21438 1.25354 1.26693 1.32699 1.39120 1.52793 1.62937 1.66760 1.71507 1.78868 1.81439 22.40674 22.52865 22.55891 22.59788 22.63146 22.65109 22.68943 41.45123 41.48848 41.52197 41.53663 41.58035 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 24 25 26 O O O O O C C C C C C C H H H H H H H H H H H H H H -0.478821 -0.480238 -0.483241 -0.434313 -0.497978 -0.116941 -0.115479 -0.518116 -0.179018 -0.062744 -0.197077 -0.400151 0.243738 0.207902 0.236109 0.229351 0.276315 0.232153 0.282122 0.216114 0.220619 0.371763 0.368933 0.372779 0.337725 0.368497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O C C C C C C C -0.107057 -0.111306 -0.110462 -0.096588 -0.129482 0.126797 0.092423 -0.052657 0.097297 0.169409 0.085045 0.036582 0.00000 1.85526419e+00 -5.85592029e-01 -2.81668894e-01 9.96410463e+01 -3.87971593e-01 8.98951480e+01 2.80233520e-01 -9.78522707e-01 7.84300896e+01 -9.9193 -0.0006 -0.0002 0.0007 8.3738 13.6513 54.3845 82.8537 141.9218 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 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|A|A|A|A|A|A|A|A|A 54.2965 82.8058 141.9008 151.9792 203.3460 225.5143 230.7874 267.0273 283.6718 292.9375 323.4404 344.9525 370.3553 395.2906 418.5065 444.2757 468.7764 491.5616 517.8627 532.3066 550.3553 655.8621 780.2963 794.4531 857.1276 880.9770 929.5368 951.0204 962.4097 974.4924 984.6295 1002.8988 1041.9958 1051.5363 1082.2397 1105.5242 1129.4798 1166.3362 1179.7428 1201.3854 1211.4387 1224.7067 1241.6132 1263.7683 1280.1389 1290.5556 1310.4675 1320.2388 1335.2568 1347.3296 1352.3041 1359.6265 1377.3502 1393.0718 1408.0800 1431.3139 1457.1657 1476.5757 2941.6446 2952.9911 2962.9685 2994.2698 3020.3505 3022.6648 3030.3040 3054.6891 3072.7517 3345.9199 3390.9223 3561.5746 3569.6666 3596.1667 5.8226 5.8707 5.0639 3.4721 4.1343 3.5642 3.8412 1.2949 1.3826 2.6924 2.6083 3.4853 3.6249 3.4744 1.3533 2.6625 2.6230 4.0929 2.3089 2.3444 3.2565 1.1082 3.4805 2.7801 2.6298 2.3349 3.5047 4.2627 3.1750 2.9568 3.8786 3.5067 3.2452 2.6987 2.1281 2.1500 2.0202 1.1487 1.1555 1.1123 1.3035 1.3493 1.4711 1.1964 1.2413 1.3005 1.2673 1.2675 1.3184 1.2641 1.3300 1.3418 1.3545 1.3754 1.3710 1.4077 1.0861 1.0960 1.0809 1.0614 1.0789 1.0616 1.1080 1.0860 1.0868 1.1016 1.0872 1.0660 1.0682 1.0659 1.0661 1.0668 0.0101 0.0237 0.0601 0.0473 0.1007 0.1068 0.1205 0.0544 0.0655 0.1361 0.1608 0.2443 0.2929 0.3199 0.1396 0.3096 0.3396 0.5827 0.3648 0.3914 0.5811 0.2809 1.2486 1.0338 1.1383 1.0677 1.7842 2.2715 1.7327 1.6544 2.2155 2.0781 2.0760 1.7581 1.4685 1.5482 1.5185 0.9207 0.9475 0.9458 1.1271 1.1924 1.3362 1.1258 1.1986 1.2762 1.2823 1.3017 1.3849 1.3520 1.4330 1.4615 1.5139 1.5726 1.6016 1.6991 1.3587 1.4079 5.5109 5.4532 5.5809 5.6079 5.9555 5.8462 5.8801 6.0564 6.0478 7.0315 7.2365 7.9660 8.0038 8.1284 2.7672 8.9084 19.0536 1.6525 2.9797 7.2611 0.8455 89.0759 93.0875 35.6468 7.6207 14.3176 22.0956 21.0637 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